FMO DATABASE

FMODB ID: 437GN

Calculation Name: 3X2R-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3X2R

Chain ID: D

ChEMBL ID:

UniProt ID: A0A0F6

Base Structure: X-ray

Registration Date: 2023-06-20

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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1694412.080839
FMO2-HF: Nuclear repulsion	1621050.662403
FMO2-HF: Total energy	-73361.418436
FMO2-MP2: Total energy	-73575.87992

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(D:48:LYS)

Summations of interaction energy for fragment #1(D:48:LYS)

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.
-33.459	-27.477	7.048	-4.179	-8.85	-0.014

Interaction energy analysis for fragmet #1(D:48:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.991 / q_NPA : 0.987

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	D	50	PHE	0	-0.009	-0.015	3.877	-1.594	0.117	-0.015	-0.800	-0.896	0.004
4	D	51	VAL	0	0.022	0.021	6.448	2.283	2.283	0.000	0.000	0.000	0.000
5	D	52	SER	0	0.005	0.003	8.908	-0.439	-0.439	0.000	0.000	0.000	0.000
6	D	53	VAL	0	0.017	0.006	12.274	0.398	0.398	0.000	0.000	0.000	0.000
7	D	54	TYR	0	0.002	-0.002	14.746	-0.119	-0.119	0.000	0.000	0.000	0.000
8	D	55	ASN	0	-0.001	-0.021	18.256	0.385	0.385	0.000	0.000	0.000	0.000
9	D	56	ILE	0	-0.002	0.001	17.869	-0.318	-0.318	0.000	0.000	0.000	0.000
10	D	57	GLN	0	-0.070	-0.026	20.791	0.084	0.084	0.000	0.000	0.000	0.000
11	D	58	ASP	-1	-0.830	-0.927	24.526	-10.378	-10.378	0.000	0.000	0.000	0.000
12	D	59	GLU	-1	-0.827	-0.891	26.790	-10.655	-10.655	0.000	0.000	0.000	0.000
13	D	60	THR	0	0.004	0.005	29.576	0.410	0.410	0.000	0.000	0.000	0.000
14	D	61	GLY	0	-0.010	0.003	31.711	0.279	0.279	0.000	0.000	0.000	0.000
15	D	62	GLN	0	-0.021	-0.002	33.796	0.480	0.480	0.000	0.000	0.000	0.000
16	D	63	PHE	0	-0.009	-0.014	34.614	-0.286	-0.286	0.000	0.000	0.000	0.000
17	D	64	LYS	1	0.807	0.899	33.471	9.144	9.144	0.000	0.000	0.000	0.000
18	D	65	PRO	0	0.033	0.027	38.644	0.123	0.123	0.000	0.000	0.000	0.000
19	D	66	TYR	0	0.038	0.019	42.364	-0.037	-0.037	0.000	0.000	0.000	0.000
20	D	67	PRO	0	0.005	-0.020	44.833	0.003	0.003	0.000	0.000	0.000	0.000
21	D	68	ALA	0	-0.048	-0.001	40.193	-0.001	-0.001	0.000	0.000	0.000	0.000
22	D	69	SER	0	0.026	0.007	40.462	0.138	0.138	0.000	0.000	0.000	0.000
23	D	70	ASN	0	0.061	0.033	40.133	-0.109	-0.109	0.000	0.000	0.000	0.000
24	D	71	PHE	0	0.001	-0.001	38.486	-0.069	-0.069	0.000	0.000	0.000	0.000
25	D	72	SER	0	-0.083	-0.043	35.902	-0.264	-0.264	0.000	0.000	0.000	0.000
26	D	73	THR	0	0.044	0.009	31.180	0.209	0.209	0.000	0.000	0.000	0.000
27	D	74	ALA	0	-0.018	-0.002	33.567	-0.031	-0.031	0.000	0.000	0.000	0.000
28	D	75	VAL	0	0.048	0.024	27.260	-0.081	-0.081	0.000	0.000	0.000	0.000
29	D	76	PRO	0	0.009	-0.002	25.904	0.068	0.068	0.000	0.000	0.000	0.000
30	D	77	GLN	0	0.035	0.017	26.023	-0.180	-0.180	0.000	0.000	0.000	0.000
31	D	78	SER	0	-0.024	-0.025	22.456	-0.099	-0.099	0.000	0.000	0.000	0.000
32	D	79	ALA	0	0.068	0.026	20.259	-0.806	-0.806	0.000	0.000	0.000	0.000
33	D	80	THR	0	0.038	0.036	17.240	0.129	0.129	0.000	0.000	0.000	0.000
34	D	81	ALA	0	0.005	0.002	16.155	-1.142	-1.142	0.000	0.000	0.000	0.000
35	D	82	MET	0	0.002	0.023	15.877	-0.943	-0.943	0.000	0.000	0.000	0.000
36	D	83	LEU	0	0.011	0.024	13.067	-0.692	-0.692	0.000	0.000	0.000	0.000
37	D	84	VAL	0	0.019	0.003	11.543	-1.635	-1.635	0.000	0.000	0.000	0.000
38	D	85	THR	0	0.015	-0.006	11.030	-1.964	-1.964	0.000	0.000	0.000	0.000
39	D	86	ALA	0	0.047	0.033	11.626	-1.657	-1.657	0.000	0.000	0.000	0.000
40	D	87	LEU	0	0.010	0.012	8.404	-1.181	-1.181	0.000	0.000	0.000	0.000
41	D	88	LYS	1	0.894	0.950	6.223	34.227	34.227	0.000	0.000	0.000	0.000
42	D	89	ASP	-1	-0.846	-0.931	7.074	-31.078	-31.078	0.000	0.000	0.000	0.000
43	D	90	SER	0	-0.042	-0.016	9.062	-0.263	-0.263	0.000	0.000	0.000	0.000
44	D	91	ARG	1	0.731	0.865	3.995	33.809	34.108	0.000	-0.034	-0.265	0.000
45	D	92	TRP	0	0.026	0.005	2.245	-2.492	-0.918	3.811	-2.184	-3.201	0.000
46	D	93	PHE	0	0.062	0.023	2.866	1.279	2.337	0.937	-0.242	-1.752	-0.012
47	D	94	ILE	0	-0.101	-0.054	2.197	-9.296	-7.999	2.316	-0.904	-2.709	-0.006
48	D	95	PRO	0	0.052	0.033	4.498	2.579	2.622	-0.001	-0.015	-0.027	0.000
49	D	96	LEU	0	-0.099	-0.039	8.075	-1.379	-1.379	0.000	0.000	0.000	0.000
50	D	97	GLU	-1	-0.837	-0.918	10.228	-15.834	-15.834	0.000	0.000	0.000	0.000
51	D	98	ARG	1	0.841	0.893	12.761	19.885	19.885	0.000	0.000	0.000	0.000
52	D	99	GLN	0	0.024	0.034	16.762	0.565	0.565	0.000	0.000	0.000	0.000
53	D	100	GLY	0	0.020	0.006	18.956	0.736	0.736	0.000	0.000	0.000	0.000
54	D	101	LEU	0	-0.002	-0.010	18.150	0.109	0.109	0.000	0.000	0.000	0.000
55	D	102	GLN	0	0.041	0.015	19.987	-0.274	-0.274	0.000	0.000	0.000	0.000
56	D	103	ASN	0	0.021	0.010	22.110	0.673	0.673	0.000	0.000	0.000	0.000
57	D	104	LEU	0	0.020	0.019	15.863	0.105	0.105	0.000	0.000	0.000	0.000
58	D	105	LEU	0	0.008	-0.011	20.581	0.052	0.052	0.000	0.000	0.000	0.000
59	D	106	ASN	0	0.010	0.026	22.968	0.603	0.603	0.000	0.000	0.000	0.000
60	D	107	GLU	-1	-0.833	-0.913	22.084	-12.658	-12.658	0.000	0.000	0.000	0.000
61	D	108	ARG	1	0.832	0.912	16.905	16.746	16.746	0.000	0.000	0.000	0.000
62	D	109	LYS	1	0.812	0.896	23.402	11.819	11.819	0.000	0.000	0.000	0.000
63	D	110	ILE	0	0.038	0.027	26.729	0.327	0.327	0.000	0.000	0.000	0.000
64	D	111	ILE	0	0.004	-0.006	21.274	0.166	0.166	0.000	0.000	0.000	0.000
65	D	112	ARG	1	0.883	0.955	24.108	12.193	12.193	0.000	0.000	0.000	0.000
66	D	113	ALA	0	0.044	0.019	27.307	0.270	0.270	0.000	0.000	0.000	0.000
67	D	114	ALA	0	-0.026	-0.007	27.899	0.313	0.313	0.000	0.000	0.000	0.000
68	D	115	GLN	0	-0.051	-0.018	23.196	-0.080	-0.080	0.000	0.000	0.000	0.000
69	D	116	GLU	-1	-0.997	-0.997	29.004	-9.980	-9.980	0.000	0.000	0.000	0.000
70	D	129	GLN	0	0.037	0.004	19.103	-0.530	-0.530	0.000	0.000	0.000	0.000
71	D	130	SER	0	0.007	0.005	16.917	0.650	0.650	0.000	0.000	0.000	0.000
72	D	131	LEU	0	-0.006	-0.014	14.408	-0.601	-0.601	0.000	0.000	0.000	0.000
73	D	132	THR	0	0.025	0.027	9.635	1.262	1.262	0.000	0.000	0.000	0.000
74	D	133	ALA	0	0.050	0.031	12.259	0.371	0.371	0.000	0.000	0.000	0.000
75	D	134	ALA	0	-0.014	-0.020	10.294	-2.081	-2.081	0.000	0.000	0.000	0.000
76	D	135	ASN	0	0.043	0.032	10.499	2.068	2.068	0.000	0.000	0.000	0.000
77	D	136	ILE	0	0.021	0.030	7.826	0.878	0.878	0.000	0.000	0.000	0.000
78	D	137	MET	0	-0.017	-0.017	11.738	-1.009	-1.009	0.000	0.000	0.000	0.000
79	D	138	VAL	0	-0.010	-0.003	11.629	0.196	0.196	0.000	0.000	0.000	0.000
80	D	139	GLU	-1	-0.849	-0.905	14.414	-12.917	-12.917	0.000	0.000	0.000	0.000
81	D	140	GLY	0	0.001	-0.010	18.097	-0.248	-0.248	0.000	0.000	0.000	0.000
82	D	141	SER	0	-0.053	-0.050	20.716	0.058	0.058	0.000	0.000	0.000	0.000
83	D	142	ILE	0	-0.008	-0.009	23.539	-0.203	-0.203	0.000	0.000	0.000	0.000
84	D	143	ILE	0	-0.002	-0.004	25.563	0.339	0.339	0.000	0.000	0.000	0.000
85	D	144	GLY	0	0.037	0.016	27.568	0.379	0.379	0.000	0.000	0.000	0.000
86	D	145	TYR	0	-0.103	-0.077	29.410	-0.335	-0.335	0.000	0.000	0.000	0.000
87	D	146	GLU	-1	-0.882	-0.914	32.131	-8.300	-8.300	0.000	0.000	0.000	0.000
88	D	147	SER	0	0.032	0.010	35.321	-0.101	-0.101	0.000	0.000	0.000	0.000
89	D	148	ASN	0	-0.016	-0.020	38.196	0.142	0.142	0.000	0.000	0.000	0.000
90	D	149	VAL	0	-0.014	-0.002	35.832	-0.040	-0.040	0.000	0.000	0.000	0.000
91	D	150	LYS	1	0.900	0.966	38.639	7.624	7.624	0.000	0.000	0.000	0.000
92	D	151	SER	0	-0.034	-0.040	39.887	-0.110	-0.110	0.000	0.000	0.000	0.000
93	D	152	GLY	0	-0.008	-0.006	42.620	0.126	0.126	0.000	0.000	0.000	0.000
94	D	153	GLY	0	0.048	0.019	45.459	-0.148	-0.148	0.000	0.000	0.000	0.000
95	D	154	VAL	0	-0.076	-0.024	47.694	0.126	0.126	0.000	0.000	0.000	0.000
96	D	155	GLY	0	0.070	0.025	50.779	-0.086	-0.086	0.000	0.000	0.000	0.000
97	D	156	ALA	0	-0.057	-0.013	53.521	0.098	0.098	0.000	0.000	0.000	0.000
98	D	157	ARG	1	0.929	0.949	57.021	5.206	5.206	0.000	0.000	0.000	0.000
99	D	158	TYR	0	0.010	0.020	59.908	0.078	0.078	0.000	0.000	0.000	0.000
100	D	159	PHE	0	0.060	0.034	63.063	-0.039	-0.039	0.000	0.000	0.000	0.000
101	D	160	GLY	0	0.022	-0.012	63.987	0.044	0.044	0.000	0.000	0.000	0.000
102	D	161	ILE	0	-0.027	0.000	57.893	-0.027	-0.027	0.000	0.000	0.000	0.000
103	D	162	GLY	0	-0.002	-0.014	57.690	0.071	0.071	0.000	0.000	0.000	0.000
104	D	163	ALA	0	-0.009	0.004	52.420	-0.042	-0.042	0.000	0.000	0.000	0.000
105	D	164	ASP	-1	-0.841	-0.917	50.376	-6.236	-6.236	0.000	0.000	0.000	0.000
106	D	165	THR	0	-0.043	-0.023	45.393	-0.134	-0.134	0.000	0.000	0.000	0.000
107	D	166	GLN	0	0.025	0.010	45.835	0.071	0.071	0.000	0.000	0.000	0.000
108	D	167	TYR	0	0.021	0.011	39.918	-0.189	-0.189	0.000	0.000	0.000	0.000
109	D	168	GLN	0	0.026	0.023	39.600	0.177	0.177	0.000	0.000	0.000	0.000
110	D	169	LEU	0	-0.059	-0.019	35.378	-0.203	-0.203	0.000	0.000	0.000	0.000
111	D	170	ASP	-1	-0.745	-0.848	33.948	-8.463	-8.463	0.000	0.000	0.000	0.000
112	D	171	GLN	0	-0.113	-0.075	31.038	-0.370	-0.370	0.000	0.000	0.000	0.000
113	D	172	ILE	0	-0.016	-0.005	25.979	0.070	0.070	0.000	0.000	0.000	0.000
114	D	173	ALA	0	-0.004	-0.005	26.494	-0.145	-0.145	0.000	0.000	0.000	0.000
115	D	174	VAL	0	-0.043	-0.026	20.899	-0.002	-0.002	0.000	0.000	0.000	0.000
116	D	175	ASN	0	0.003	0.004	22.309	-0.078	-0.078	0.000	0.000	0.000	0.000
117	D	176	LEU	0	0.008	-0.004	15.486	-0.361	-0.361	0.000	0.000	0.000	0.000
118	D	177	ARG	1	0.830	0.894	17.531	12.967	12.967	0.000	0.000	0.000	0.000
119	D	178	VAL	0	0.017	0.015	12.337	-0.790	-0.790	0.000	0.000	0.000	0.000
120	D	179	VAL	0	-0.014	-0.012	15.003	0.787	0.787	0.000	0.000	0.000	0.000
121	D	180	ASN	0	0.036	0.012	15.099	-1.627	-1.627	0.000	0.000	0.000	0.000
122	D	181	VAL	0	-0.034	-0.021	14.665	0.756	0.756	0.000	0.000	0.000	0.000
123	D	182	SER	0	-0.041	-0.034	15.935	0.638	0.638	0.000	0.000	0.000	0.000
124	D	183	THR	0	-0.087	-0.081	18.312	0.396	0.396	0.000	0.000	0.000	0.000
125	D	184	GLY	0	-0.003	0.011	19.787	0.568	0.568	0.000	0.000	0.000	0.000
126	D	185	GLU	-1	-0.878	-0.902	19.745	-12.336	-12.336	0.000	0.000	0.000	0.000
127	D	186	ILE	0	-0.009	-0.024	18.587	-0.757	-0.757	0.000	0.000	0.000	0.000
128	D	187	LEU	0	-0.028	-0.004	13.817	0.231	0.231	0.000	0.000	0.000	0.000
129	D	188	SER	0	0.060	0.034	14.730	0.065	0.065	0.000	0.000	0.000	0.000
130	D	189	SER	0	-0.042	-0.030	17.723	-0.073	-0.073	0.000	0.000	0.000	0.000
131	D	190	VAL	0	0.000	0.012	18.174	0.434	0.434	0.000	0.000	0.000	0.000
132	D	191	ASN	0	0.031	0.022	20.597	-0.449	-0.449	0.000	0.000	0.000	0.000
133	D	192	THR	0	-0.048	-0.027	20.080	0.094	0.094	0.000	0.000	0.000	0.000
134	D	193	SER	0	0.046	0.014	23.159	0.162	0.162	0.000	0.000	0.000	0.000
135	D	194	LYS	1	0.833	0.936	21.567	12.774	12.774	0.000	0.000	0.000	0.000
136	D	195	THR	0	0.049	0.027	27.129	0.070	0.070	0.000	0.000	0.000	0.000
137	D	196	ILE	0	-0.003	-0.019	29.762	-0.375	-0.375	0.000	0.000	0.000	0.000
138	D	197	LEU	0	-0.031	0.005	32.034	0.286	0.286	0.000	0.000	0.000	0.000
139	D	198	SER	0	0.045	0.030	34.867	-0.073	-0.073	0.000	0.000	0.000	0.000
140	D	199	TYR	0	-0.031	-0.030	36.596	0.194	0.194	0.000	0.000	0.000	0.000
141	D	200	GLU	-1	-0.882	-0.933	40.880	-7.211	-7.211	0.000	0.000	0.000	0.000
142	D	201	VAL	0	-0.037	-0.012	43.876	0.085	0.085	0.000	0.000	0.000	0.000
143	D	202	GLN	0	-0.007	-0.009	46.531	-0.044	-0.044	0.000	0.000	0.000	0.000
144	D	203	ALA	0	-0.013	-0.019	49.969	0.062	0.062	0.000	0.000	0.000	0.000
145	D	204	GLY	0	0.060	0.039	53.044	-0.039	-0.039	0.000	0.000	0.000	0.000
146	D	205	VAL	0	-0.093	-0.051	56.299	0.074	0.074	0.000	0.000	0.000	0.000
147	D	206	PHE	0	0.041	0.028	58.975	0.036	0.036	0.000	0.000	0.000	0.000
148	D	207	ARG	1	0.805	0.902	63.226	4.954	4.954	0.000	0.000	0.000	0.000
149	D	208	PHE	0	0.032	0.026	66.475	-0.019	-0.019	0.000	0.000	0.000	0.000
150	D	209	ILE	0	-0.055	-0.036	68.124	-0.022	-0.022	0.000	0.000	0.000	0.000
151	D	210	ASP	-1	-0.848	-0.943	72.223	-4.347	-4.347	0.000	0.000	0.000	0.000
152	D	211	TYR	0	-0.045	0.007	74.685	0.080	0.080	0.000	0.000	0.000	0.000
153	D	212	GLN	0	0.004	-0.027	73.100	-0.123	-0.123	0.000	0.000	0.000	0.000
154	D	213	ARG	1	0.883	0.952	67.968	4.691	4.691	0.000	0.000	0.000	0.000
155	D	214	LEU	0	0.053	0.046	66.719	0.038	0.038	0.000	0.000	0.000	0.000
156	D	215	LEU	0	-0.025	-0.024	62.587	-0.008	-0.008	0.000	0.000	0.000	0.000
157	D	216	GLU	-1	-0.919	-0.965	60.843	-5.212	-5.212	0.000	0.000	0.000	0.000
158	D	217	GLY	0	-0.002	-0.001	57.935	-0.005	-0.005	0.000	0.000	0.000	0.000
159	D	218	GLU	-1	-0.930	-0.965	53.780	-5.773	-5.773	0.000	0.000	0.000	0.000
160	D	219	VAL	0	-0.036	-0.022	49.928	-0.055	-0.055	0.000	0.000	0.000	0.000
161	D	220	GLY	0	0.044	0.012	47.979	0.068	0.068	0.000	0.000	0.000	0.000
162	D	221	TYR	0	-0.063	-0.021	37.537	-0.046	-0.046	0.000	0.000	0.000	0.000
163	D	222	THR	0	0.013	0.003	40.933	0.118	0.118	0.000	0.000	0.000	0.000
164	D	223	SER	0	-0.072	-0.038	35.327	-0.130	-0.130	0.000	0.000	0.000	0.000
165	D	224	ASN	0	0.015	-0.016	35.911	0.204	0.204	0.000	0.000	0.000	0.000
166	D	225	GLU	-1	-0.873	-0.905	30.949	-9.711	-9.711	0.000	0.000	0.000	0.000
167	D	226	PRO	0	0.008	-0.013	27.933	-0.031	-0.031	0.000	0.000	0.000	0.000
168	D	227	VAL	0	0.084	0.041	28.155	-0.433	-0.433	0.000	0.000	0.000	0.000
169	D	228	MET	0	-0.018	-0.011	24.391	-0.288	-0.288	0.000	0.000	0.000	0.000
170	D	229	LEU	0	0.015	0.003	23.119	-0.567	-0.567	0.000	0.000	0.000	0.000
171	D	230	CYS	0	-0.008	0.003	23.719	-0.437	-0.437	0.000	0.000	0.000	0.000
172	D	231	LEU	0	0.001	0.009	22.071	-0.239	-0.239	0.000	0.000	0.000	0.000
173	D	232	MET	0	-0.014	-0.003	18.183	-0.594	-0.594	0.000	0.000	0.000	0.000
174	D	233	SER	0	0.020	-0.008	19.403	-0.414	-0.414	0.000	0.000	0.000	0.000
175	D	234	ALA	0	-0.034	-0.011	20.615	-0.142	-0.142	0.000	0.000	0.000	0.000
176	D	235	ILE	0	0.033	0.016	16.304	-0.316	-0.316	0.000	0.000	0.000	0.000
177	D	236	GLU	-1	-0.876	-0.925	15.778	-16.197	-16.197	0.000	0.000	0.000	0.000
178	D	237	THR	0	-0.039	-0.026	15.744	-0.352	-0.352	0.000	0.000	0.000	0.000
179	D	238	GLY	0	0.040	0.026	17.329	0.066	0.066	0.000	0.000	0.000	0.000
180	D	239	VAL	0	-0.001	-0.016	10.884	-0.319	-0.319	0.000	0.000	0.000	0.000
181	D	240	ILE	0	-0.011	-0.007	12.467	-0.629	-0.629	0.000	0.000	0.000	0.000
182	D	241	PHE	0	-0.028	-0.022	14.048	0.088	0.088	0.000	0.000	0.000	0.000
183	D	242	LEU	0	-0.022	-0.007	12.789	0.151	0.151	0.000	0.000	0.000	0.000
184	D	243	ILE	0	-0.036	-0.008	8.695	-0.644	-0.644	0.000	0.000	0.000	0.000
185	D	244	ASN	0	-0.018	-0.018	11.238	-0.609	-0.609	0.000	0.000	0.000	0.000
186	D	245	ASP	-1	-0.846	-0.903	14.426	-13.693	-13.693	0.000	0.000	0.000	0.000
187	D	246	GLY	0	0.028	0.014	11.690	0.205	0.205	0.000	0.000	0.000	0.000
188	D	247	ILE	0	-0.081	-0.046	11.134	-0.490	-0.490	0.000	0.000	0.000	0.000
189	D	248	ASP	-1	-0.881	-0.927	12.798	-14.031	-14.031	0.000	0.000	0.000	0.000
190	D	249	ARG	1	0.720	0.845	13.887	14.809	14.809	0.000	0.000	0.000	0.000
191	D	250	GLY	0	-0.039	-0.011	9.953	0.429	0.429	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:48:LYS)