FMO DATABASE

FMODB ID: G68Y1

Calculation Name: 5HD9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HD9

Chain ID: A

ChEMBL ID:

UniProt ID: P11014

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2377044.172812
FMO2-HF: Nuclear repulsion	2298312.059375
FMO2-HF: Total energy	-78732.113437
FMO2-MP2: Total energy	-78964.635749

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:4:SER)

Summations of interaction energy for fragment #1(A:4: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.
-35.101	-32.323	26.337	-11.96	-17.155	-0.037

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.007

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	6	PHE	0	0.023	0.015	2.846	-4.536	-0.774	0.214	-2.117	-1.860	0.012
4	A	7	TYR	0	-0.094	-0.069	2.188	-4.277	-2.615	4.255	-2.385	-3.532	0.027
5	A	8	ASN	0	0.073	0.038	1.831	-19.345	-24.000	15.178	-5.899	-4.624	-0.071
6	A	9	PRO	0	0.039	0.017	3.166	1.063	1.543	0.032	-0.115	-0.398	0.000
7	A	10	GLN	0	0.024	0.027	6.038	0.360	0.360	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.957	0.986	8.381	0.678	0.678	0.000	0.000	0.000	0.000
9	A	12	MET	0	-0.005	0.018	8.620	0.180	0.180	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.041	-0.005	8.513	0.125	0.125	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.067	-0.039	11.829	0.074	0.074	0.000	0.000	0.000	0.000
12	A	15	TYR	0	-0.012	-0.008	14.145	0.023	0.023	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.833	-0.896	15.859	-0.104	-0.104	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.806	0.919	17.068	0.121	0.121	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.057	0.040	17.795	0.012	0.012	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.018	-0.005	18.659	0.029	0.029	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.034	-0.029	14.154	-0.063	-0.063	0.000	0.000	0.000	0.000
18	A	21	PHE	0	0.026	0.009	15.021	0.051	0.051	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.012	-0.001	8.904	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.015	-0.010	12.342	0.094	0.094	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.043	0.013	13.185	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.010	-0.004	9.426	0.088	0.088	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.891	0.935	10.626	-0.546	-0.546	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.037	0.014	8.583	0.380	0.380	0.000	0.000	0.000	0.000
25	A	28	ILE	0	0.065	0.025	4.355	0.162	0.233	-0.001	-0.011	-0.059	0.000
26	A	29	GLY	0	0.010	0.000	2.537	-0.627	-0.398	3.404	-2.028	-1.605	0.012
27	A	30	LYS	1	0.873	0.954	2.886	-3.799	-5.708	0.408	2.886	-1.386	-0.008
28	A	31	SER	0	0.031	-0.031	5.539	-0.247	-0.247	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.083	-0.054	2.203	-1.772	-0.566	2.087	-1.288	-2.005	-0.009
30	A	33	ALA	0	0.053	0.022	2.424	-1.401	0.073	0.749	-0.896	-1.326	0.000
31	A	34	MET	0	-0.050	-0.021	3.723	-0.964	-0.797	0.013	-0.068	-0.111	0.000
32	A	35	LYS	1	0.875	0.966	6.614	-1.146	-1.146	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.036	0.013	4.484	-0.383	-0.273	-0.001	-0.020	-0.089	0.000
34	A	37	TYR	0	0.034	0.015	7.319	-0.489	-0.489	0.000	0.000	0.000	0.000
35	A	38	PRO	0	0.009	0.004	8.700	-0.203	-0.203	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.010	0.011	10.322	-0.108	-0.108	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.009	-0.012	8.374	-0.295	-0.295	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.813	0.876	11.654	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	42	PHE	0	0.012	0.006	14.303	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	43	ILE	0	-0.042	-0.028	13.890	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.844	0.934	11.602	0.143	0.143	0.000	0.000	0.000	0.000
42	A	45	TYR	0	-0.009	-0.009	14.845	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.020	0.024	19.336	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.807	-0.834	17.093	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	48	GLN	0	-0.022	-0.018	17.914	0.020	0.020	0.000	0.000	0.000	0.000
46	A	49	PHE	0	-0.017	-0.015	14.682	0.006	0.006	0.000	0.000	0.000	0.000
47	A	50	ILE	0	-0.005	-0.005	17.171	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	51	TYR	0	-0.060	-0.048	12.207	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.000	-0.010	16.197	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.771	0.846	15.254	-0.402	-0.402	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.741	0.852	19.372	-0.275	-0.275	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.010	-0.013	22.627	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.986	0.983	23.294	-0.125	-0.125	0.000	0.000	0.000	0.000
54	A	57	PRO	0	0.018	0.008	23.974	0.008	0.008	0.000	0.000	0.000	0.000
55	A	58	GLU	-1	-0.773	-0.865	19.401	0.307	0.307	0.000	0.000	0.000	0.000
56	A	59	LEU	0	0.016	0.003	18.382	0.033	0.033	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.041	-0.016	20.721	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.973	0.986	19.099	-0.357	-0.357	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.020	0.014	17.046	0.028	0.028	0.000	0.000	0.000	0.000
60	A	63	SER	0	0.009	-0.012	17.860	0.011	0.011	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.002	0.007	16.553	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	65	TYR	0	-0.012	0.003	11.953	0.077	0.077	0.000	0.000	0.000	0.000
63	A	66	PHE	0	0.064	0.007	12.103	0.084	0.084	0.000	0.000	0.000	0.000
64	A	67	ASN	0	-0.011	-0.006	12.402	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.910	-0.957	8.051	0.839	0.839	0.000	0.000	0.000	0.000
66	A	69	VAL	0	-0.003	-0.015	6.549	0.037	0.037	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.005	0.000	8.983	-0.089	-0.089	0.000	0.000	0.000	0.000
68	A	71	GLN	0	0.004	-0.001	9.647	-0.086	-0.086	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.849	-0.895	4.506	0.060	0.241	-0.001	-0.019	-0.160	0.000
70	A	73	PHE	0	-0.089	-0.048	8.924	-0.049	-0.049	0.000	0.000	0.000	0.000
71	A	74	PRO	0	0.054	0.034	12.780	0.021	0.021	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.930	-0.956	15.695	-0.061	-0.061	0.000	0.000	0.000	0.000
73	A	76	HIS	1	0.812	0.865	16.004	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.905	-0.933	17.585	0.117	0.117	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.021	-0.012	13.250	0.010	0.010	0.000	0.000	0.000	0.000
76	A	79	VAL	0	0.030	0.013	17.745	0.011	0.011	0.000	0.000	0.000	0.000
77	A	80	VAL	0	-0.012	-0.010	17.860	0.000	0.000	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.902	0.958	20.566	-0.129	-0.129	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.011	0.005	24.180	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.759	0.842	21.996	-0.153	-0.153	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.890	0.951	21.823	-0.120	-0.120	0.000	0.000	0.000	0.000
82	A	85	PHE	0	0.006	0.008	16.552	0.011	0.011	0.000	0.000	0.000	0.000
83	A	86	TYR	0	0.004	-0.019	19.741	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	87	ILE	0	0.044	0.034	15.766	0.020	0.020	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.753	-0.855	19.765	0.035	0.035	0.000	0.000	0.000	0.000
86	A	89	GLY	0	0.012	0.010	22.300	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.832	0.912	21.682	-0.040	-0.040	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.030	-0.014	22.546	0.013	0.013	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.024	0.017	18.242	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.055	0.016	18.459	0.009	0.009	0.000	0.000	0.000	0.000
91	A	94	TRP	0	-0.033	-0.010	19.372	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.036	0.025	18.747	0.029	0.029	0.000	0.000	0.000	0.000
93	A	96	ILE	0	0.020	0.006	19.969	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	97	PRO	0	-0.023	-0.002	21.374	0.016	0.016	0.000	0.000	0.000	0.000
95	A	98	LEU	0	0.036	0.005	22.903	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	99	SER	0	-0.024	-0.046	24.657	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.075	-0.043	27.313	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	101	TRP	0	0.064	0.038	25.973	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	102	GLN	0	0.016	0.003	27.954	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	103	SER	0	0.007	0.007	31.220	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.827	-0.873	26.373	0.136	0.136	0.000	0.000	0.000	0.000
102	A	105	LYS	1	0.898	0.957	29.000	-0.078	-0.078	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.030	-0.002	30.492	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	107	ASN	0	-0.061	-0.021	28.225	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.034	0.021	29.676	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.026	-0.047	23.852	0.013	0.013	0.000	0.000	0.000	0.000
107	A	110	PRO	0	-0.054	-0.028	25.993	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	111	ASN	0	-0.011	-0.011	22.518	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	112	VAL	0	0.003	0.010	19.656	0.005	0.005	0.000	0.000	0.000	0.000
110	A	113	SER	0	0.018	0.005	17.205	0.003	0.003	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.031	-0.022	13.091	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	115	ILE	0	-0.010	-0.006	16.251	0.024	0.024	0.000	0.000	0.000	0.000
113	A	116	VAL	0	0.011	0.008	10.846	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	117	PHE	0	0.002	-0.005	13.908	0.000	0.000	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.744	-0.827	11.194	0.862	0.862	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.830	-0.890	13.943	0.455	0.455	0.000	0.000	0.000	0.000
117	A	120	PHE	0	0.024	0.022	15.684	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	121	ILE	0	-0.030	0.003	18.323	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	122	ARG	1	0.897	0.944	20.158	-0.198	-0.198	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.725	-0.841	17.215	0.430	0.430	0.000	0.000	0.000	0.000
121	A	124	LYS	1	0.861	0.895	18.467	-0.362	-0.362	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.966	-0.968	23.637	0.170	0.170	0.000	0.000	0.000	0.000
123	A	126	ASN	0	0.078	0.039	26.830	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	127	SER	0	0.007	0.008	27.264	0.016	0.016	0.000	0.000	0.000	0.000
125	A	128	ASN	0	0.003	0.010	28.241	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	129	TYR	0	0.001	-0.011	23.267	0.021	0.021	0.000	0.000	0.000	0.000
127	A	130	ILE	0	0.001	0.006	25.644	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	131	PRO	0	0.021	0.006	29.074	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	132	ASN	0	0.030	0.002	31.390	0.001	0.001	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.713	-0.796	23.906	0.189	0.189	0.000	0.000	0.000	0.000
131	A	134	VAL	0	0.021	0.016	25.286	0.005	0.005	0.000	0.000	0.000	0.000
132	A	135	SER	0	0.028	0.013	26.725	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.033	-0.003	27.365	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	137	LEU	0	0.011	-0.007	20.268	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	LEU	0	0.038	0.019	24.285	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	139	ASN	0	0.049	0.038	26.239	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.043	-0.011	21.849	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	141	MET	0	0.002	-0.002	21.597	0.003	0.003	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.886	-0.941	24.113	0.047	0.047	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.129	-0.068	27.394	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	144	VAL	0	-0.053	-0.033	22.689	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	PHE	0	-0.011	-0.008	19.189	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	146	ARG	1	0.959	0.982	24.826	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	147	ASN	0	-0.004	-0.013	26.067	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.885	0.886	24.441	0.029	0.029	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.813	-0.874	22.930	-0.093	-0.093	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.828	0.899	18.625	0.117	0.117	0.000	0.000	0.000	0.000
148	A	151	VAL	0	0.013	0.028	18.236	0.007	0.007	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.744	0.856	13.464	0.069	0.069	0.000	0.000	0.000	0.000
150	A	153	CYS	0	-0.007	-0.003	16.850	0.045	0.045	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.021	-0.012	10.902	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	155	CYS	0	-0.028	0.001	13.949	0.062	0.062	0.000	0.000	0.000	0.000
153	A	156	LEU	0	0.013	0.003	8.884	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	157	SER	0	-0.033	-0.029	12.749	-0.045	-0.045	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.024	-0.018	11.954	-0.030	-0.030	0.000	0.000	0.000	0.000
156	A	159	ALA	0	-0.053	-0.023	14.408	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	160	VAL	0	0.044	0.011	16.560	0.020	0.020	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.019	-0.008	18.545	-0.033	-0.033	0.000	0.000	0.000	0.000
159	A	162	VAL	0	0.028	0.009	21.379	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	163	VAL	0	0.029	0.028	22.864	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	164	ASN	0	0.001	-0.003	21.190	0.010	0.010	0.000	0.000	0.000	0.000
162	A	165	PRO	0	0.047	0.010	24.594	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	166	TYR	0	0.009	-0.024	22.148	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	167	PHE	0	0.020	0.003	18.367	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.009	0.005	24.297	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	169	PHE	0	-0.024	-0.012	27.228	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	170	PHE	0	-0.010	-0.018	23.693	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	171	ASN	0	-0.022	-0.003	27.009	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.039	-0.005	21.513	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	173	VAL	0	0.023	0.001	24.452	0.015	0.015	0.000	0.000	0.000	0.000
171	A	174	PRO	0	-0.047	-0.013	20.276	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.772	-0.869	22.272	0.023	0.023	0.000	0.000	0.000	0.000
173	A	176	VAL	0	0.020	-0.007	20.038	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	177	ASN	0	-0.072	-0.035	19.744	0.013	0.013	0.000	0.000	0.000	0.000
175	A	178	LYS	1	0.845	0.915	18.975	0.007	0.007	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.786	0.884	7.657	0.466	0.466	0.000	0.000	0.000	0.000
177	A	180	PHE	0	0.009	-0.015	10.942	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	181	ASN	0	-0.019	-0.006	16.224	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.004	-0.004	18.238	0.003	0.003	0.000	0.000	0.000	0.000
180	A	183	TYR	0	0.059	0.031	20.536	0.009	0.009	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.886	-0.940	22.795	-0.053	-0.053	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.782	-0.868	23.338	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	186	ALA	0	-0.046	-0.013	20.270	0.011	0.011	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.018	-0.006	13.851	-0.025	-0.025	0.000	0.000	0.000	0.000
185	A	188	ILE	0	0.009	0.003	16.110	0.036	0.036	0.000	0.000	0.000	0.000
186	A	189	GLU	-1	-0.750	-0.861	9.461	-0.447	-0.447	0.000	0.000	0.000	0.000
187	A	190	ILE	0	-0.002	-0.004	13.396	0.087	0.087	0.000	0.000	0.000	0.000
188	A	191	PRO	0	-0.028	-0.018	8.247	-0.043	-0.043	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.792	-0.874	10.345	0.056	0.056	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.028	-0.034	6.243	0.189	0.189	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.058	-0.028	6.998	0.420	0.420	0.000	0.000	0.000	0.000
192	A	195	ASP	-1	-0.861	-0.900	9.921	0.165	0.165	0.000	0.000	0.000	0.000
193	A	196	PHE	0	-0.032	-0.021	8.906	-0.066	-0.066	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.062	-0.025	13.894	-0.114	-0.114	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)