FMO DATABASE

FMODB ID: ZV45N

Calculation Name: 1JKW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JKW

Chain ID: A

ChEMBL ID:

UniProt ID: P51946

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	277
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3962597.536682
FMO2-HF: Nuclear repulsion	3848569.230586
FMO2-HF: Total energy	-114028.306095
FMO2-MP2: Total energy	-114354.655213

3D Structure Molmil

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:11:TRP)

Summations of interaction energy for fragment #1(A:11:TRP)

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.
-49.527	-37.49	31.326	-11.987	-31.372	-3.4694469519536E-18

Interaction energy analysis for fragmet #1(A:11:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.021

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	13	PHE	0	-0.039	-0.016	2.347	-0.934	2.026	2.170	-1.529	-3.602	0.002
4	A	14	SER	0	0.014	-0.003	5.989	-0.825	-0.825	0.000	0.000	0.000	0.000
5	A	15	SER	0	-0.002	0.002	9.549	-0.342	-0.342	0.000	0.000	0.000	0.000
6	A	16	GLU	-1	-0.757	-0.875	10.306	0.847	0.847	0.000	0.000	0.000	0.000
7	A	17	GLU	-1	-0.795	-0.883	12.121	0.689	0.689	0.000	0.000	0.000	0.000
8	A	18	GLN	0	0.016	0.020	7.863	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	19	LEU	0	0.030	0.000	6.560	0.029	0.029	0.000	0.000	0.000	0.000
10	A	20	ALA	0	-0.016	0.009	8.446	-0.213	-0.213	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.844	0.897	11.208	-0.818	-0.818	0.000	0.000	0.000	0.000
12	A	22	LEU	0	-0.011	0.009	4.757	-0.155	-0.066	-0.001	-0.002	-0.085	0.000
13	A	23	ARG	1	0.896	0.901	8.022	-1.131	-1.131	0.000	0.000	0.000	0.000
14	A	24	ALA	0	-0.045	-0.008	9.640	-0.121	-0.121	0.000	0.000	0.000	0.000
15	A	25	ASP	-1	-0.877	-0.942	10.567	0.344	0.344	0.000	0.000	0.000	0.000
16	A	26	ALA	0	-0.030	0.001	9.183	-0.103	-0.103	0.000	0.000	0.000	0.000
17	A	27	ASN	0	-0.048	-0.042	11.085	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.902	0.937	14.415	-0.324	-0.324	0.000	0.000	0.000	0.000
19	A	29	LYS	1	1.000	1.005	10.823	0.423	0.423	0.000	0.000	0.000	0.000
20	A	30	PHE	0	0.029	0.016	14.632	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	31	ARG	1	0.858	0.906	16.143	-0.084	-0.084	0.000	0.000	0.000	0.000
22	A	32	CYS	0	-0.060	-0.037	18.485	0.006	0.006	0.000	0.000	0.000	0.000
23	A	33	LYS	1	0.841	0.902	14.527	0.347	0.347	0.000	0.000	0.000	0.000
24	A	34	ALA	0	0.017	0.002	19.471	0.002	0.002	0.000	0.000	0.000	0.000
25	A	35	VAL	0	-0.025	-0.014	21.639	0.006	0.006	0.000	0.000	0.000	0.000
26	A	36	ALA	0	-0.038	-0.007	22.301	0.004	0.004	0.000	0.000	0.000	0.000
27	A	37	ASN	0	-0.065	-0.023	21.138	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	38	GLY	0	0.032	0.005	25.056	0.001	0.001	0.000	0.000	0.000	0.000
29	A	39	LYS	1	0.793	0.898	27.342	0.099	0.099	0.000	0.000	0.000	0.000
30	A	40	VAL	0	-0.018	-0.006	24.343	0.006	0.006	0.000	0.000	0.000	0.000
31	A	41	LEU	0	0.055	0.035	27.322	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	42	PRO	0	0.037	-0.008	24.965	0.004	0.004	0.000	0.000	0.000	0.000
33	A	43	ASN	0	-0.052	-0.021	24.866	0.004	0.004	0.000	0.000	0.000	0.000
34	A	44	ASP	-1	-0.822	-0.899	26.598	0.017	0.017	0.000	0.000	0.000	0.000
35	A	45	PRO	0	-0.017	-0.020	25.864	0.004	0.004	0.000	0.000	0.000	0.000
36	A	46	VAL	0	-0.070	-0.044	24.336	0.007	0.007	0.000	0.000	0.000	0.000
37	A	47	PHE	0	-0.017	-0.008	20.756	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	48	LEU	0	-0.009	-0.028	18.594	0.016	0.016	0.000	0.000	0.000	0.000
39	A	49	GLU	-1	-0.851	-0.904	19.068	0.137	0.137	0.000	0.000	0.000	0.000
40	A	50	PRO	0	0.024	0.007	14.478	0.009	0.009	0.000	0.000	0.000	0.000
41	A	51	HIS	0	0.019	-0.005	15.663	0.028	0.028	0.000	0.000	0.000	0.000
42	A	52	GLU	-1	-0.765	-0.864	17.726	0.127	0.127	0.000	0.000	0.000	0.000
43	A	53	GLU	-1	-0.724	-0.827	13.630	0.031	0.031	0.000	0.000	0.000	0.000
44	A	54	MET	0	0.019	0.019	11.994	0.028	0.028	0.000	0.000	0.000	0.000
45	A	55	THR	0	-0.042	-0.015	14.867	0.030	0.030	0.000	0.000	0.000	0.000
46	A	56	LEU	0	0.020	0.005	17.166	0.006	0.006	0.000	0.000	0.000	0.000
47	A	57	CYS	0	-0.018	-0.012	12.498	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	58	LYS	1	0.856	0.927	14.575	-0.335	-0.335	0.000	0.000	0.000	0.000
49	A	59	TYR	0	-0.003	-0.006	16.450	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	60	TYR	0	0.020	-0.013	16.148	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	61	GLU	-1	-0.733	-0.840	12.723	0.707	0.707	0.000	0.000	0.000	0.000
52	A	62	LYS	1	0.897	0.945	15.857	-0.275	-0.275	0.000	0.000	0.000	0.000
53	A	63	ARG	1	0.948	0.987	19.539	-0.099	-0.099	0.000	0.000	0.000	0.000
54	A	64	LEU	0	-0.009	-0.011	14.540	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	65	LEU	0	0.010	-0.004	16.810	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	66	GLU	-1	-0.950	-0.961	19.917	0.106	0.106	0.000	0.000	0.000	0.000
57	A	67	PHE	0	-0.031	-0.004	20.400	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	68	CYS	0	-0.008	-0.011	18.986	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	69	SER	0	-0.121	-0.068	21.624	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	70	VAL	0	-0.024	-0.025	24.176	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	71	PHE	0	-0.022	-0.003	23.426	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	72	LYS	1	0.993	1.001	25.795	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	73	PRO	0	-0.046	0.002	26.210	0.000	0.000	0.000	0.000	0.000	0.000
64	A	74	ALA	0	0.017	-0.016	25.624	0.000	0.000	0.000	0.000	0.000	0.000
65	A	75	MET	0	0.037	0.030	19.597	0.002	0.002	0.000	0.000	0.000	0.000
66	A	76	PRO	0	-0.006	0.014	19.940	0.024	0.024	0.000	0.000	0.000	0.000
67	A	77	ARG	1	0.861	0.872	18.247	-0.132	-0.132	0.000	0.000	0.000	0.000
68	A	78	SER	0	-0.089	-0.046	15.260	0.049	0.049	0.000	0.000	0.000	0.000
69	A	79	VAL	0	0.086	0.054	14.069	0.055	0.055	0.000	0.000	0.000	0.000
70	A	80	VAL	0	0.016	-0.005	14.647	0.055	0.055	0.000	0.000	0.000	0.000
71	A	81	GLY	0	-0.027	0.000	13.219	0.069	0.069	0.000	0.000	0.000	0.000
72	A	82	THR	0	-0.010	-0.021	10.082	0.212	0.212	0.000	0.000	0.000	0.000
73	A	83	ALA	0	0.026	0.019	10.046	0.239	0.239	0.000	0.000	0.000	0.000
74	A	84	CYS	0	-0.053	-0.035	11.740	0.058	0.058	0.000	0.000	0.000	0.000
75	A	85	MET	0	-0.026	0.001	3.572	0.013	0.275	0.004	-0.041	-0.225	0.000
76	A	86	TYR	0	-0.021	-0.032	7.054	0.889	0.889	0.000	0.000	0.000	0.000
77	A	87	PHE	0	0.056	0.015	7.165	0.048	0.048	0.000	0.000	0.000	0.000
78	A	88	LYS	1	0.743	0.854	7.128	-1.024	-1.024	0.000	0.000	0.000	0.000
79	A	89	ARG	1	0.856	0.931	2.248	-19.603	-18.562	17.344	-4.729	-13.655	0.048
80	A	90	PHE	0	0.022	0.023	3.721	-2.937	-2.178	0.017	-0.206	-0.569	-0.001
81	A	91	TYR	0	-0.005	-0.027	5.604	-0.630	-0.630	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.075	-0.020	3.056	-0.524	0.158	0.081	-0.152	-0.611	-0.001
83	A	93	ASN	0	-0.088	-0.053	3.333	-2.158	-1.255	0.031	-0.251	-0.683	-0.002
84	A	94	ASN	0	0.011	-0.015	5.983	0.041	0.041	0.000	0.000	0.000	0.000
85	A	95	SER	0	-0.008	-0.013	8.847	0.144	0.144	0.000	0.000	0.000	0.000
86	A	96	VAL	0	-0.022	-0.027	12.382	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	97	MET	0	-0.001	0.026	14.389	0.000	0.000	0.000	0.000	0.000	0.000
88	A	98	GLU	-1	-0.794	-0.839	13.617	-0.389	-0.389	0.000	0.000	0.000	0.000
89	A	99	TYR	0	-0.023	-0.021	11.181	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	100	HIS	0	0.041	0.023	14.252	0.047	0.047	0.000	0.000	0.000	0.000
91	A	101	PRO	0	0.030	0.023	14.220	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.849	0.913	15.209	0.064	0.064	0.000	0.000	0.000	0.000
93	A	103	ILE	0	0.029	-0.001	16.700	0.017	0.017	0.000	0.000	0.000	0.000
94	A	104	ILE	0	0.035	0.049	10.554	0.003	0.003	0.000	0.000	0.000	0.000
95	A	105	MET	0	-0.054	0.009	13.251	0.043	0.043	0.000	0.000	0.000	0.000
96	A	106	LEU	0	-0.023	-0.022	14.985	0.023	0.023	0.000	0.000	0.000	0.000
97	A	107	THR	0	0.026	-0.004	13.517	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	108	CYS	0	-0.061	-0.015	10.993	0.002	0.002	0.000	0.000	0.000	0.000
99	A	109	ALA	0	0.012	0.006	13.056	0.012	0.012	0.000	0.000	0.000	0.000
100	A	110	PHE	0	0.014	0.010	16.536	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	111	LEU	0	0.048	0.028	9.913	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	112	ALA	0	-0.001	0.001	13.382	-0.043	-0.043	0.000	0.000	0.000	0.000
103	A	113	CYS	0	-0.110	-0.055	14.582	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	114	LYS	1	0.855	0.931	15.950	0.225	0.225	0.000	0.000	0.000	0.000
105	A	115	VAL	0	0.013	0.005	10.984	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	116	ASP	-1	-0.870	-0.922	13.776	-0.073	-0.073	0.000	0.000	0.000	0.000
107	A	117	GLU	-1	-0.972	-0.976	16.038	-0.303	-0.303	0.000	0.000	0.000	0.000
108	A	118	PHE	0	-0.016	-0.005	19.187	0.031	0.031	0.000	0.000	0.000	0.000
109	A	119	ASN	0	-0.011	-0.025	21.131	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	120	VAL	0	-0.040	0.000	22.427	0.019	0.019	0.000	0.000	0.000	0.000
111	A	121	SER	0	0.006	-0.021	23.637	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	122	SER	0	0.077	0.019	22.745	0.018	0.018	0.000	0.000	0.000	0.000
113	A	123	PRO	0	0.084	0.033	24.305	0.014	0.014	0.000	0.000	0.000	0.000
114	A	124	GLN	0	0.005	0.030	27.163	0.003	0.003	0.000	0.000	0.000	0.000
115	A	125	PHE	0	-0.016	-0.012	19.225	0.014	0.014	0.000	0.000	0.000	0.000
116	A	126	VAL	0	0.028	0.015	23.422	0.021	0.021	0.000	0.000	0.000	0.000
117	A	127	GLY	0	0.053	0.041	25.589	0.009	0.009	0.000	0.000	0.000	0.000
118	A	128	ASN	0	-0.094	-0.051	25.905	0.019	0.019	0.000	0.000	0.000	0.000
119	A	129	LEU	0	-0.053	-0.018	23.328	0.019	0.019	0.000	0.000	0.000	0.000
120	A	130	ARG	1	0.928	0.973	25.610	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	131	GLU	-1	-0.848	-0.921	26.500	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	132	SER	0	0.033	0.017	31.125	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	133	PRO	0	0.078	0.029	31.784	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	134	LEU	0	0.050	0.019	31.436	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	135	GLY	0	0.010	0.021	29.630	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	136	GLN	0	-0.057	-0.037	27.297	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.861	-0.947	26.514	-0.142	-0.142	0.000	0.000	0.000	0.000
128	A	138	LYS	1	0.882	0.948	25.821	0.122	0.122	0.000	0.000	0.000	0.000
129	A	139	ALA	0	-0.021	-0.020	22.916	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	140	LEU	0	-0.042	-0.025	21.851	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	141	GLU	-1	-0.845	-0.919	22.037	-0.183	-0.183	0.000	0.000	0.000	0.000
132	A	142	GLN	0	-0.029	-0.025	19.815	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	143	ILE	0	-0.029	0.001	17.054	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	144	LEU	0	0.009	0.002	17.073	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	145	GLU	-1	-0.968	-0.976	17.741	-0.370	-0.370	0.000	0.000	0.000	0.000
136	A	146	TYR	0	-0.024	-0.036	13.583	-0.048	-0.048	0.000	0.000	0.000	0.000
137	A	147	GLU	-1	-0.878	-0.936	12.771	-0.567	-0.567	0.000	0.000	0.000	0.000
138	A	148	LEU	0	0.005	0.003	11.728	-0.125	-0.125	0.000	0.000	0.000	0.000
139	A	149	LEU	0	0.035	0.036	10.211	-0.240	-0.240	0.000	0.000	0.000	0.000
140	A	150	LEU	0	0.004	-0.016	7.674	-0.271	-0.271	0.000	0.000	0.000	0.000
141	A	151	ILE	0	0.011	-0.011	6.955	-0.295	-0.295	0.000	0.000	0.000	0.000
142	A	152	GLN	0	-0.018	-0.017	6.518	-0.651	-0.651	0.000	0.000	0.000	0.000
143	A	153	GLN	0	-0.018	0.001	5.253	-1.055	-1.055	0.000	0.000	0.000	0.000
144	A	154	LEU	0	-0.060	-0.005	2.533	-3.960	-1.532	0.997	-1.085	-2.340	-0.004
145	A	155	ASN	0	-0.080	-0.054	2.213	-4.348	-2.140	2.749	-1.169	-3.788	-0.011
146	A	156	PHE	0	0.027	0.019	3.826	0.129	0.323	0.003	0.003	-0.199	0.000
147	A	157	HIS	0	-0.020	0.003	2.124	-12.327	-12.224	7.933	-2.790	-5.245	-0.031
148	A	158	LEU	0	0.074	0.025	4.365	1.948	2.140	-0.001	-0.013	-0.178	0.000
149	A	159	ILE	0	0.008	0.026	6.865	0.540	0.540	0.000	0.000	0.000	0.000
150	A	160	VAL	0	0.000	0.010	6.312	-0.039	-0.039	0.000	0.000	0.000	0.000
151	A	161	HIS	0	-0.021	-0.003	7.530	0.065	0.065	0.000	0.000	0.000	0.000
152	A	162	ASN	0	0.027	0.001	9.391	0.213	0.213	0.000	0.000	0.000	0.000
153	A	163	PRO	0	0.026	-0.010	11.798	-0.067	-0.067	0.000	0.000	0.000	0.000
154	A	164	TYR	0	0.058	0.005	14.291	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	165	ARG	1	1.008	1.020	15.041	0.073	0.073	0.000	0.000	0.000	0.000
156	A	166	PRO	0	0.009	-0.008	14.984	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	167	PHE	0	-0.018	0.007	18.197	0.009	0.009	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.771	-0.856	20.024	0.075	0.075	0.000	0.000	0.000	0.000
159	A	169	GLY	0	-0.003	0.009	21.426	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	170	PHE	0	0.014	-0.005	18.649	0.002	0.002	0.000	0.000	0.000	0.000
161	A	171	LEU	0	-0.015	0.001	23.720	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	172	ILE	0	-0.026	-0.020	25.865	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	173	ASP	-1	-0.718	-0.818	26.208	0.096	0.096	0.000	0.000	0.000	0.000
164	A	174	LEU	0	-0.022	-0.021	27.079	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	175	LYS	1	0.942	0.977	29.204	-0.066	-0.066	0.000	0.000	0.000	0.000
166	A	176	THR	0	-0.051	-0.015	30.990	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	177	ARG	1	0.829	0.910	29.354	-0.091	-0.091	0.000	0.000	0.000	0.000
168	A	178	TYR	0	-0.039	-0.037	30.976	0.006	0.006	0.000	0.000	0.000	0.000
169	A	179	PRO	0	0.047	0.016	35.286	0.003	0.003	0.000	0.000	0.000	0.000
170	A	180	ILE	0	0.015	0.023	37.318	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	181	LEU	0	-0.045	-0.014	31.621	0.000	0.000	0.000	0.000	0.000	0.000
172	A	182	GLU	-1	-0.883	-0.951	33.929	0.050	0.050	0.000	0.000	0.000	0.000
173	A	183	ASN	0	-0.038	-0.014	35.382	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	184	PRO	0	0.004	-0.013	29.676	0.008	0.008	0.000	0.000	0.000	0.000
175	A	185	GLU	-1	-0.926	-0.955	29.992	0.065	0.065	0.000	0.000	0.000	0.000
176	A	186	ILE	0	0.009	0.009	30.699	0.007	0.007	0.000	0.000	0.000	0.000
177	A	187	LEU	0	0.007	0.005	26.801	0.009	0.009	0.000	0.000	0.000	0.000
178	A	188	ARG	1	0.859	0.877	24.344	-0.069	-0.069	0.000	0.000	0.000	0.000
179	A	189	LYS	1	0.888	0.937	25.526	-0.118	-0.118	0.000	0.000	0.000	0.000
180	A	190	THR	0	-0.031	-0.015	26.336	0.012	0.012	0.000	0.000	0.000	0.000
181	A	191	ALA	0	0.010	-0.006	23.241	0.020	0.020	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.806	-0.867	21.662	0.200	0.200	0.000	0.000	0.000	0.000
183	A	193	ASP	-1	-0.820	-0.907	21.474	0.180	0.180	0.000	0.000	0.000	0.000
184	A	194	PHE	0	-0.069	-0.057	20.418	0.021	0.021	0.000	0.000	0.000	0.000
185	A	195	LEU	0	0.031	0.018	15.642	0.035	0.035	0.000	0.000	0.000	0.000
186	A	196	ASN	0	-0.024	-0.019	17.157	0.059	0.059	0.000	0.000	0.000	0.000
187	A	197	ARG	1	0.913	0.966	18.204	-0.247	-0.247	0.000	0.000	0.000	0.000
188	A	198	ILE	0	0.014	0.017	14.075	0.034	0.034	0.000	0.000	0.000	0.000
189	A	199	ALA	0	0.011	0.021	13.294	0.076	0.076	0.000	0.000	0.000	0.000
190	A	200	LEU	0	-0.006	0.005	13.649	0.052	0.052	0.000	0.000	0.000	0.000
191	A	201	THR	0	-0.070	-0.039	14.396	0.006	0.006	0.000	0.000	0.000	0.000
192	A	202	ASP	-1	-0.740	-0.854	10.003	1.087	1.087	0.000	0.000	0.000	0.000
193	A	203	ALA	0	0.006	-0.003	9.746	0.154	0.154	0.000	0.000	0.000	0.000
194	A	204	TYR	0	0.006	-0.008	8.210	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	205	LEU	0	-0.008	0.004	4.106	-0.176	0.040	-0.001	-0.023	-0.192	0.000
196	A	206	LEU	0	-0.025	-0.023	6.007	0.118	0.118	0.000	0.000	0.000	0.000
197	A	207	TYR	0	-0.026	-0.003	8.726	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	208	THR	0	0.023	-0.004	9.167	-0.078	-0.078	0.000	0.000	0.000	0.000
199	A	209	PRO	0	0.098	0.034	9.419	0.028	0.028	0.000	0.000	0.000	0.000
200	A	210	SER	0	0.016	0.003	12.090	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	211	GLN	0	0.066	0.059	13.122	0.032	0.032	0.000	0.000	0.000	0.000
202	A	212	ILE	0	0.017	0.015	10.904	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	213	ALA	0	-0.026	-0.006	15.180	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	214	LEU	0	0.025	0.009	17.661	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	215	THR	0	-0.032	-0.035	17.984	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	216	ALA	0	-0.001	0.019	19.163	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	217	ILE	0	0.054	0.049	20.976	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	218	LEU	0	0.002	0.008	23.561	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	219	SER	0	-0.038	-0.038	22.728	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	220	SER	0	-0.064	-0.058	24.860	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	221	ALA	0	0.008	0.000	26.792	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	222	SER	0	0.045	0.032	28.492	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	223	ARG	1	0.854	0.934	26.379	-0.180	-0.180	0.000	0.000	0.000	0.000
214	A	224	ALA	0	-0.037	-0.024	30.415	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	225	GLY	0	-0.007	0.016	32.973	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	226	ILE	0	-0.021	-0.006	32.459	0.001	0.001	0.000	0.000	0.000	0.000
217	A	227	THR	0	0.014	-0.008	32.014	0.014	0.014	0.000	0.000	0.000	0.000
218	A	228	MET	0	-0.029	0.000	28.713	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	229	GLU	-1	-0.926	-0.973	31.594	0.137	0.137	0.000	0.000	0.000	0.000
220	A	230	SER	0	-0.045	-0.019	32.692	0.006	0.006	0.000	0.000	0.000	0.000
221	A	231	TYR	0	-0.036	-0.055	25.074	0.008	0.008	0.000	0.000	0.000	0.000
222	A	232	LEU	0	-0.015	-0.025	23.994	0.002	0.002	0.000	0.000	0.000	0.000
223	A	233	SER	0	0.006	-0.006	27.105	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	234	GLU	-1	-0.820	-0.875	29.378	0.093	0.093	0.000	0.000	0.000	0.000
225	A	235	SER	0	-0.036	-0.019	27.407	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	236	LEU	0	-0.055	-0.026	22.173	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	237	MET	0	0.053	0.042	25.296	0.016	0.016	0.000	0.000	0.000	0.000
228	A	238	LEU	0	-0.030	-0.004	22.474	0.010	0.010	0.000	0.000	0.000	0.000
229	A	239	LYS	1	0.841	0.884	19.851	-0.164	-0.164	0.000	0.000	0.000	0.000
230	A	240	GLU	-1	-0.907	-0.930	15.352	0.053	0.053	0.000	0.000	0.000	0.000
231	A	241	ASN	0	-0.017	-0.021	12.562	0.023	0.023	0.000	0.000	0.000	0.000
232	A	242	ARG	1	0.955	0.945	13.761	-0.321	-0.321	0.000	0.000	0.000	0.000
233	A	243	THR	0	-0.006	-0.016	15.719	0.042	0.042	0.000	0.000	0.000	0.000
234	A	244	CYS	0	0.030	0.042	18.885	-0.040	-0.040	0.000	0.000	0.000	0.000
235	A	245	LEU	0	0.050	0.005	22.576	0.013	0.013	0.000	0.000	0.000	0.000
236	A	246	SER	0	0.058	0.043	22.954	0.009	0.009	0.000	0.000	0.000	0.000
237	A	247	GLN	0	0.078	0.035	18.622	0.003	0.003	0.000	0.000	0.000	0.000
238	A	248	LEU	0	0.031	0.034	18.815	0.036	0.036	0.000	0.000	0.000	0.000
239	A	249	LEU	0	0.000	0.002	20.098	0.011	0.011	0.000	0.000	0.000	0.000
240	A	250	ASP	-1	-0.886	-0.952	20.870	0.355	0.355	0.000	0.000	0.000	0.000
241	A	251	ILE	0	-0.005	0.009	15.180	0.024	0.024	0.000	0.000	0.000	0.000
242	A	252	MET	0	-0.028	-0.002	17.908	0.013	0.013	0.000	0.000	0.000	0.000
243	A	253	LYS	1	0.921	0.967	20.069	-0.297	-0.297	0.000	0.000	0.000	0.000
244	A	254	SER	0	-0.034	-0.029	17.130	0.003	0.003	0.000	0.000	0.000	0.000
245	A	255	MET	0	-0.008	0.017	15.059	0.008	0.008	0.000	0.000	0.000	0.000
246	A	256	ARG	1	0.901	0.945	17.558	-0.307	-0.307	0.000	0.000	0.000	0.000
247	A	257	ASN	0	-0.015	-0.008	20.341	-0.037	-0.037	0.000	0.000	0.000	0.000
248	A	258	LEU	0	0.028	0.010	14.158	-0.026	-0.026	0.000	0.000	0.000	0.000
249	A	259	VAL	0	-0.014	-0.005	18.440	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	260	LYS	1	0.829	0.911	20.056	-0.308	-0.308	0.000	0.000	0.000	0.000
251	A	261	LYS	1	0.832	0.910	17.605	-0.586	-0.586	0.000	0.000	0.000	0.000
252	A	262	TYR	0	0.033	0.031	16.791	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	263	GLU	-1	-0.922	-0.953	20.389	0.264	0.264	0.000	0.000	0.000	0.000
254	A	264	PRO	0	-0.036	-0.025	20.562	0.015	0.015	0.000	0.000	0.000	0.000
255	A	265	PRO	0	0.019	0.024	19.990	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	266	ARG	1	0.880	0.900	22.192	-0.150	-0.150	0.000	0.000	0.000	0.000
257	A	267	SER	0	-0.009	-0.021	25.854	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	268	GLU	-1	-0.763	-0.860	27.824	0.112	0.112	0.000	0.000	0.000	0.000
259	A	269	GLU	-1	-0.831	-0.899	22.980	0.182	0.182	0.000	0.000	0.000	0.000
260	A	270	VAL	0	0.001	0.000	22.156	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	271	ALA	0	-0.028	-0.010	24.388	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	272	VAL	0	0.001	0.012	26.968	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	273	LEU	0	0.033	0.003	20.866	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	274	LYS	1	0.866	0.943	22.912	-0.087	-0.087	0.000	0.000	0.000	0.000
265	A	275	GLN	0	0.044	0.035	23.933	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	276	LYS	1	0.797	0.892	23.241	-0.096	-0.096	0.000	0.000	0.000	0.000
267	A	277	LEU	0	0.019	0.001	18.444	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	278	ASP	-1	-0.868	-0.941	22.051	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	279	ARG	1	0.930	0.980	24.501	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	280	CYS	0	-0.103	-0.048	21.302	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	281	HIS	0	0.004	-0.010	17.618	-0.018	-0.018	0.000	0.000	0.000	0.000
272	A	282	SER	0	-0.096	-0.050	22.605	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	283	ALA	0	-0.039	0.001	26.148	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	284	GLU	-1	-0.825	-0.920	24.987	-0.113	-0.113	0.000	0.000	0.000	0.000
275	A	285	LEU	0	0.002	-0.004	22.090	0.006	0.006	0.000	0.000	0.000	0.000
276	A	286	ALA	0	-0.026	-0.029	19.318	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	287	LEU	0	-0.017	0.012	21.220	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:TRP)