FMO DATABASE

FMODB ID: Y9J62

Calculation Name: 1JKW-A-Xray547

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: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

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. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3961495.083526
FMO2-HF: Nuclear repulsion	3847466.779726
FMO2-HF: Total energy	-114028.303801
FMO2-MP2: Total energy	-114354.305577

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.
-54.096	-34.826	23.077	-12.467	-29.88	-0.06

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 : 1 / q_Mulliken : 0.815 / q_NPA : 0.911

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	-0.046	-0.015	2.280	-8.772	-5.463	3.891	-2.538	-4.663	-0.002
12	A	22	LEU	0	-0.004	0.013	4.782	0.276	0.375	-0.001	-0.003	-0.095	0.000
75	A	85	MET	0	-0.056	-0.019	3.516	-1.059	-0.728	0.007	-0.081	-0.257	0.000
79	A	89	ARG	1	0.845	0.923	2.202	37.769	39.787	8.668	-2.664	-8.022	0.015
80	A	90	PHE	0	0.045	0.035	3.202	-6.582	-4.961	0.217	-0.565	-1.273	-0.005
81	A	91	TYR	0	-0.022	-0.033	5.365	-0.445	-0.371	-0.001	-0.004	-0.070	0.000
82	A	92	LEU	0	-0.058	-0.023	2.868	0.211	1.229	0.307	-0.258	-1.066	-0.002
83	A	93	ASN	0	-0.059	-0.039	2.637	-6.827	-5.187	0.538	-0.653	-1.523	-0.008
144	A	154	LEU	0	-0.030	-0.010	2.594	-13.238	-9.507	1.584	-1.957	-3.358	-0.017
145	A	155	ASN	0	-0.076	-0.042	2.278	-12.694	-9.704	2.893	-1.745	-4.138	-0.022
146	A	156	PHE	0	0.029	0.012	4.017	1.078	1.254	0.000	-0.014	-0.162	0.000
147	A	157	HIS	0	-0.054	-0.020	2.308	-13.121	-11.362	4.974	-1.922	-4.811	-0.019
148	A	158	LEU	0	0.048	0.020	4.244	-1.156	-0.947	-0.001	-0.020	-0.188	0.000
195	A	205	LEU	0	-0.002	0.011	3.795	-3.736	-3.441	0.001	-0.043	-0.254	0.000
4	A	14	SER	0	0.015	-0.006	6.122	3.810	3.810	0.000	0.000	0.000	0.000
5	A	15	SER	0	0.013	0.003	9.697	2.619	2.619	0.000	0.000	0.000	0.000
6	A	16	GLU	-1	-0.782	-0.889	10.540	-18.774	-18.774	0.000	0.000	0.000	0.000
7	A	17	GLU	-1	-0.799	-0.882	11.818	-17.744	-17.744	0.000	0.000	0.000	0.000
8	A	18	GLN	0	0.014	0.013	7.260	-0.146	-0.146	0.000	0.000	0.000	0.000
9	A	19	LEU	0	0.007	-0.004	6.412	-1.138	-1.138	0.000	0.000	0.000	0.000
10	A	20	ALA	0	-0.008	-0.001	8.372	0.346	0.346	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.848	0.915	11.120	18.400	18.400	0.000	0.000	0.000	0.000
13	A	23	ARG	1	0.901	0.911	7.737	23.759	23.759	0.000	0.000	0.000	0.000
14	A	24	ALA	0	-0.007	0.002	9.426	1.141	1.141	0.000	0.000	0.000	0.000
15	A	25	ASP	-1	-0.903	-0.942	10.438	-18.513	-18.513	0.000	0.000	0.000	0.000
16	A	26	ALA	0	-0.002	0.006	8.798	0.754	0.754	0.000	0.000	0.000	0.000
17	A	27	ASN	0	-0.062	-0.044	10.797	1.407	1.407	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.905	0.934	14.298	17.147	17.147	0.000	0.000	0.000	0.000
19	A	29	LYS	1	0.974	0.990	10.709	20.311	20.311	0.000	0.000	0.000	0.000
20	A	30	PHE	0	0.045	0.021	14.409	0.438	0.438	0.000	0.000	0.000	0.000
21	A	31	ARG	1	0.857	0.909	15.848	13.326	13.326	0.000	0.000	0.000	0.000
22	A	32	CYS	0	-0.074	-0.044	17.951	0.614	0.614	0.000	0.000	0.000	0.000
23	A	33	LYS	1	0.824	0.905	14.485	15.981	15.981	0.000	0.000	0.000	0.000
24	A	34	ALA	0	0.057	0.029	19.152	0.460	0.460	0.000	0.000	0.000	0.000
25	A	35	VAL	0	-0.043	-0.019	21.537	0.466	0.466	0.000	0.000	0.000	0.000
26	A	36	ALA	0	-0.058	-0.020	22.055	0.430	0.430	0.000	0.000	0.000	0.000
27	A	37	ASN	0	-0.055	-0.040	21.432	0.185	0.185	0.000	0.000	0.000	0.000
28	A	38	GLY	0	0.005	0.009	24.654	0.273	0.273	0.000	0.000	0.000	0.000
29	A	39	LYS	1	0.796	0.890	26.775	9.609	9.609	0.000	0.000	0.000	0.000
30	A	40	VAL	0	-0.013	-0.002	23.851	0.088	0.088	0.000	0.000	0.000	0.000
31	A	41	LEU	0	0.035	0.025	27.145	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	42	PRO	0	0.023	-0.014	24.520	-0.210	-0.210	0.000	0.000	0.000	0.000
33	A	43	ASN	0	-0.047	-0.027	24.495	-0.380	-0.380	0.000	0.000	0.000	0.000
34	A	44	ASP	-1	-0.805	-0.892	26.395	-9.282	-9.282	0.000	0.000	0.000	0.000
35	A	45	PRO	0	-0.026	-0.020	25.651	-0.370	-0.370	0.000	0.000	0.000	0.000
36	A	46	VAL	0	-0.054	-0.037	24.132	-0.075	-0.075	0.000	0.000	0.000	0.000
37	A	47	PHE	0	-0.002	0.002	20.453	-0.429	-0.429	0.000	0.000	0.000	0.000
38	A	48	LEU	0	-0.016	-0.031	18.066	0.231	0.231	0.000	0.000	0.000	0.000
39	A	49	GLU	-1	-0.846	-0.910	18.805	-12.764	-12.764	0.000	0.000	0.000	0.000
40	A	50	PRO	0	0.018	-0.003	14.136	-0.353	-0.353	0.000	0.000	0.000	0.000
41	A	51	HIS	0	0.018	0.003	15.013	-0.964	-0.964	0.000	0.000	0.000	0.000
42	A	52	GLU	-1	-0.761	-0.859	17.474	-11.625	-11.625	0.000	0.000	0.000	0.000
43	A	53	GLU	-1	-0.724	-0.834	13.311	-16.888	-16.888	0.000	0.000	0.000	0.000
44	A	54	MET	0	-0.017	0.007	11.601	-0.726	-0.726	0.000	0.000	0.000	0.000
45	A	55	THR	0	-0.039	-0.017	14.751	-0.371	-0.371	0.000	0.000	0.000	0.000
46	A	56	LEU	0	0.007	0.004	16.624	0.095	0.095	0.000	0.000	0.000	0.000
47	A	57	CYS	0	-0.032	-0.018	11.999	-0.340	-0.340	0.000	0.000	0.000	0.000
48	A	58	LYS	1	0.858	0.916	13.963	14.438	14.438	0.000	0.000	0.000	0.000
49	A	59	TYR	0	-0.021	-0.017	16.134	0.358	0.358	0.000	0.000	0.000	0.000
50	A	60	TYR	0	0.040	-0.003	15.812	0.462	0.462	0.000	0.000	0.000	0.000
51	A	61	GLU	-1	-0.788	-0.881	12.381	-20.278	-20.278	0.000	0.000	0.000	0.000
52	A	62	LYS	1	0.896	0.952	15.491	13.186	13.186	0.000	0.000	0.000	0.000
53	A	63	ARG	1	0.914	0.950	19.232	12.149	12.149	0.000	0.000	0.000	0.000
54	A	64	LEU	0	0.019	0.010	13.962	0.360	0.360	0.000	0.000	0.000	0.000
55	A	65	LEU	0	0.013	0.006	16.807	0.264	0.264	0.000	0.000	0.000	0.000
56	A	66	GLU	-1	-0.947	-0.970	19.791	-11.392	-11.392	0.000	0.000	0.000	0.000
57	A	67	PHE	0	-0.033	-0.006	20.370	0.444	0.444	0.000	0.000	0.000	0.000
58	A	68	CYS	0	-0.038	-0.036	18.818	0.039	0.039	0.000	0.000	0.000	0.000
59	A	69	SER	0	-0.110	-0.054	21.466	0.333	0.333	0.000	0.000	0.000	0.000
60	A	70	VAL	0	-0.026	-0.019	24.260	0.430	0.430	0.000	0.000	0.000	0.000
61	A	71	PHE	0	-0.035	-0.007	23.351	0.346	0.346	0.000	0.000	0.000	0.000
62	A	72	LYS	1	0.984	0.990	25.788	9.324	9.324	0.000	0.000	0.000	0.000
63	A	73	PRO	0	-0.040	-0.019	26.711	0.259	0.259	0.000	0.000	0.000	0.000
64	A	74	ALA	0	0.025	0.008	25.674	-0.451	-0.451	0.000	0.000	0.000	0.000
65	A	75	MET	0	0.042	0.033	19.529	-0.411	-0.411	0.000	0.000	0.000	0.000
66	A	76	PRO	0	-0.004	0.015	19.795	0.006	0.006	0.000	0.000	0.000	0.000
67	A	77	ARG	1	0.851	0.862	18.192	12.632	12.632	0.000	0.000	0.000	0.000
68	A	78	SER	0	-0.109	-0.054	15.022	-0.287	-0.287	0.000	0.000	0.000	0.000
69	A	79	VAL	0	0.102	0.061	14.153	-1.123	-1.123	0.000	0.000	0.000	0.000
70	A	80	VAL	0	0.022	0.004	14.756	-0.731	-0.731	0.000	0.000	0.000	0.000
71	A	81	GLY	0	-0.011	0.004	12.945	-0.474	-0.474	0.000	0.000	0.000	0.000
72	A	82	THR	0	-0.016	-0.018	10.132	-1.950	-1.950	0.000	0.000	0.000	0.000
73	A	83	ALA	0	0.040	0.033	10.078	-1.460	-1.460	0.000	0.000	0.000	0.000
74	A	84	CYS	0	-0.048	-0.030	11.634	-0.141	-0.141	0.000	0.000	0.000	0.000
76	A	86	TYR	0	-0.024	-0.043	6.892	-1.711	-1.711	0.000	0.000	0.000	0.000
77	A	87	PHE	0	0.035	0.010	7.324	-0.968	-0.968	0.000	0.000	0.000	0.000
78	A	88	LYS	1	0.771	0.873	6.773	21.332	21.332	0.000	0.000	0.000	0.000
84	A	94	ASN	0	-0.027	-0.020	5.712	3.123	3.123	0.000	0.000	0.000	0.000
85	A	95	SER	0	0.013	-0.010	8.430	0.301	0.301	0.000	0.000	0.000	0.000
86	A	96	VAL	0	-0.016	-0.028	12.003	0.216	0.216	0.000	0.000	0.000	0.000
87	A	97	MET	0	0.010	0.036	14.087	0.951	0.951	0.000	0.000	0.000	0.000
88	A	98	GLU	-1	-0.799	-0.859	13.373	-15.802	-15.802	0.000	0.000	0.000	0.000
89	A	99	TYR	0	-0.014	-0.013	10.483	-0.171	-0.171	0.000	0.000	0.000	0.000
90	A	100	HIS	0	0.047	0.030	14.029	-1.030	-1.030	0.000	0.000	0.000	0.000
91	A	101	PRO	0	0.028	0.019	14.275	-0.295	-0.295	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.835	0.893	15.259	11.503	11.503	0.000	0.000	0.000	0.000
93	A	103	ILE	0	0.026	0.016	16.120	0.218	0.218	0.000	0.000	0.000	0.000
94	A	104	ILE	0	0.016	0.037	10.318	-0.249	-0.249	0.000	0.000	0.000	0.000
95	A	105	MET	0	-0.024	0.002	13.304	-0.529	-0.529	0.000	0.000	0.000	0.000
96	A	106	LEU	0	-0.016	-0.008	15.175	-0.190	-0.190	0.000	0.000	0.000	0.000
97	A	107	THR	0	0.033	0.003	13.375	0.149	0.149	0.000	0.000	0.000	0.000
98	A	108	CYS	0	-0.086	-0.024	10.910	-1.103	-1.103	0.000	0.000	0.000	0.000
99	A	109	ALA	0	0.037	0.006	12.942	-0.365	-0.365	0.000	0.000	0.000	0.000
100	A	110	PHE	0	0.005	0.013	16.439	0.410	0.410	0.000	0.000	0.000	0.000
101	A	111	LEU	0	0.050	0.025	9.965	0.014	0.014	0.000	0.000	0.000	0.000
102	A	112	ALA	0	-0.008	-0.009	13.396	-0.342	-0.342	0.000	0.000	0.000	0.000
103	A	113	CYS	0	-0.092	-0.046	14.486	0.543	0.543	0.000	0.000	0.000	0.000
104	A	114	LYS	1	0.858	0.935	15.626	14.679	14.679	0.000	0.000	0.000	0.000
105	A	115	VAL	0	-0.009	0.003	10.849	0.136	0.136	0.000	0.000	0.000	0.000
106	A	116	ASP	-1	-0.857	-0.918	13.546	-20.044	-20.044	0.000	0.000	0.000	0.000
107	A	117	GLU	-1	-0.967	-0.981	16.008	-14.481	-14.481	0.000	0.000	0.000	0.000
108	A	118	PHE	0	-0.019	-0.005	19.068	0.879	0.879	0.000	0.000	0.000	0.000
109	A	119	ASN	0	-0.014	-0.010	21.141	0.068	0.068	0.000	0.000	0.000	0.000
110	A	120	VAL	0	-0.042	-0.014	22.421	0.571	0.571	0.000	0.000	0.000	0.000
111	A	121	SER	0	-0.001	-0.024	23.378	-0.431	-0.431	0.000	0.000	0.000	0.000
112	A	122	SER	0	0.078	0.027	22.731	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	123	PRO	0	0.078	0.034	24.222	-0.061	-0.061	0.000	0.000	0.000	0.000
114	A	124	GLN	0	0.004	0.017	27.191	-0.055	-0.055	0.000	0.000	0.000	0.000
115	A	125	PHE	0	-0.012	-0.003	19.067	0.097	0.097	0.000	0.000	0.000	0.000
116	A	126	VAL	0	0.036	0.014	23.458	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	127	GLY	0	0.030	0.026	25.640	0.222	0.222	0.000	0.000	0.000	0.000
118	A	128	ASN	0	-0.047	-0.012	25.621	0.457	0.457	0.000	0.000	0.000	0.000
119	A	129	LEU	0	-0.053	-0.029	23.295	-0.129	-0.129	0.000	0.000	0.000	0.000
120	A	130	ARG	1	0.893	0.959	25.322	10.868	10.868	0.000	0.000	0.000	0.000
121	A	131	GLU	-1	-0.814	-0.894	26.434	-10.466	-10.466	0.000	0.000	0.000	0.000
122	A	132	SER	0	0.030	0.015	30.908	0.026	0.026	0.000	0.000	0.000	0.000
123	A	133	PRO	0	0.063	0.019	31.462	-0.238	-0.238	0.000	0.000	0.000	0.000
124	A	134	LEU	0	0.038	0.019	31.184	-0.193	-0.193	0.000	0.000	0.000	0.000
125	A	135	GLY	0	0.012	0.015	28.847	-0.186	-0.186	0.000	0.000	0.000	0.000
126	A	136	GLN	0	-0.068	-0.044	27.038	-0.264	-0.264	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.833	-0.940	26.261	-10.520	-10.520	0.000	0.000	0.000	0.000
128	A	138	LYS	1	0.896	0.968	25.390	10.092	10.092	0.000	0.000	0.000	0.000
129	A	139	ALA	0	-0.004	-0.013	22.643	-0.417	-0.417	0.000	0.000	0.000	0.000
130	A	140	LEU	0	-0.041	-0.016	21.635	-0.712	-0.712	0.000	0.000	0.000	0.000
131	A	141	GLU	-1	-0.878	-0.943	22.016	-10.772	-10.772	0.000	0.000	0.000	0.000
132	A	142	GLN	0	-0.025	-0.025	19.774	-0.464	-0.464	0.000	0.000	0.000	0.000
133	A	143	ILE	0	-0.012	-0.004	17.154	-0.688	-0.688	0.000	0.000	0.000	0.000
134	A	144	LEU	0	-0.011	-0.005	16.913	-0.816	-0.816	0.000	0.000	0.000	0.000
135	A	145	GLU	-1	-0.945	-0.971	17.700	-13.177	-13.177	0.000	0.000	0.000	0.000
136	A	146	TYR	0	-0.013	-0.014	12.913	-0.820	-0.820	0.000	0.000	0.000	0.000
137	A	147	GLU	-1	-0.900	-0.956	12.631	-18.910	-18.910	0.000	0.000	0.000	0.000
138	A	148	LEU	0	-0.017	0.000	11.614	-1.662	-1.662	0.000	0.000	0.000	0.000
139	A	149	LEU	0	0.047	0.031	10.158	-1.709	-1.709	0.000	0.000	0.000	0.000
140	A	150	LEU	0	-0.001	-0.018	7.480	-2.471	-2.471	0.000	0.000	0.000	0.000
141	A	151	ILE	0	0.003	-0.008	6.768	-3.624	-3.624	0.000	0.000	0.000	0.000
142	A	152	GLN	0	-0.011	-0.006	6.479	-3.372	-3.372	0.000	0.000	0.000	0.000
143	A	153	GLN	0	0.020	0.027	4.837	-5.322	-5.322	0.000	0.000	0.000	0.000
149	A	159	ILE	0	0.027	0.034	6.858	1.819	1.819	0.000	0.000	0.000	0.000
150	A	160	VAL	0	-0.008	-0.009	5.946	-5.653	-5.653	0.000	0.000	0.000	0.000
151	A	161	HIS	0	-0.007	0.010	7.452	4.113	4.113	0.000	0.000	0.000	0.000
152	A	162	ASN	0	0.028	-0.001	9.766	-0.570	-0.570	0.000	0.000	0.000	0.000
153	A	163	PRO	0	0.017	-0.014	11.648	0.835	0.835	0.000	0.000	0.000	0.000
154	A	164	TYR	0	0.055	0.011	14.424	0.554	0.554	0.000	0.000	0.000	0.000
155	A	165	ARG	1	1.000	1.014	15.174	18.118	18.118	0.000	0.000	0.000	0.000
156	A	166	PRO	0	-0.005	-0.006	15.133	0.789	0.789	0.000	0.000	0.000	0.000
157	A	167	PHE	0	-0.028	-0.005	18.287	0.683	0.683	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.748	-0.844	20.226	-11.712	-11.712	0.000	0.000	0.000	0.000
159	A	169	GLY	0	0.004	0.011	21.500	0.540	0.540	0.000	0.000	0.000	0.000
160	A	170	PHE	0	0.010	-0.010	18.804	0.286	0.286	0.000	0.000	0.000	0.000
161	A	171	LEU	0	-0.007	0.000	23.954	0.562	0.562	0.000	0.000	0.000	0.000
162	A	172	ILE	0	-0.031	-0.015	26.048	0.573	0.573	0.000	0.000	0.000	0.000
163	A	173	ASP	-1	-0.728	-0.821	26.469	-10.841	-10.841	0.000	0.000	0.000	0.000
164	A	174	LEU	0	-0.027	-0.017	27.108	0.376	0.376	0.000	0.000	0.000	0.000
165	A	175	LYS	1	0.931	0.970	29.495	10.457	10.457	0.000	0.000	0.000	0.000
166	A	176	THR	0	-0.046	-0.022	31.098	0.290	0.290	0.000	0.000	0.000	0.000
167	A	177	ARG	1	0.823	0.914	29.332	10.467	10.467	0.000	0.000	0.000	0.000
168	A	178	TYR	0	-0.034	-0.034	31.040	0.064	0.064	0.000	0.000	0.000	0.000
169	A	179	PRO	0	0.070	0.030	35.386	-0.046	-0.046	0.000	0.000	0.000	0.000
170	A	180	ILE	0	0.007	0.013	37.622	0.073	0.073	0.000	0.000	0.000	0.000
171	A	181	LEU	0	-0.069	-0.037	31.677	0.028	0.028	0.000	0.000	0.000	0.000
172	A	182	GLU	-1	-0.885	-0.950	34.013	-8.417	-8.417	0.000	0.000	0.000	0.000
173	A	183	ASN	0	-0.024	-0.004	35.412	-0.167	-0.167	0.000	0.000	0.000	0.000
174	A	184	PRO	0	0.007	-0.003	29.964	-0.135	-0.135	0.000	0.000	0.000	0.000
175	A	185	GLU	-1	-0.935	-0.958	30.014	-9.356	-9.356	0.000	0.000	0.000	0.000
176	A	186	ILE	0	0.033	0.008	30.520	-0.264	-0.264	0.000	0.000	0.000	0.000
177	A	187	LEU	0	0.015	0.019	27.354	-0.228	-0.228	0.000	0.000	0.000	0.000
178	A	188	ARG	1	0.855	0.884	24.486	11.161	11.161	0.000	0.000	0.000	0.000
179	A	189	LYS	1	0.881	0.933	25.577	9.890	9.890	0.000	0.000	0.000	0.000
180	A	190	THR	0	-0.041	-0.022	26.359	-0.227	-0.227	0.000	0.000	0.000	0.000
181	A	191	ALA	0	0.006	-0.003	23.286	-0.321	-0.321	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.800	-0.877	21.581	-13.877	-13.877	0.000	0.000	0.000	0.000
183	A	193	ASP	-1	-0.832	-0.911	21.524	-11.405	-11.405	0.000	0.000	0.000	0.000
184	A	194	PHE	0	-0.069	-0.043	20.225	-0.076	-0.076	0.000	0.000	0.000	0.000
185	A	195	LEU	0	0.008	0.000	15.881	-0.566	-0.566	0.000	0.000	0.000	0.000
186	A	196	ASN	0	0.007	-0.002	17.029	-1.327	-1.327	0.000	0.000	0.000	0.000
187	A	197	ARG	1	0.915	0.961	18.023	12.073	12.073	0.000	0.000	0.000	0.000
188	A	198	ILE	0	-0.006	-0.001	14.016	-0.347	-0.347	0.000	0.000	0.000	0.000
189	A	199	ALA	0	0.009	0.023	13.203	-0.965	-0.965	0.000	0.000	0.000	0.000
190	A	200	LEU	0	0.005	0.005	13.191	-0.706	-0.706	0.000	0.000	0.000	0.000
191	A	201	THR	0	-0.078	-0.047	14.035	-0.105	-0.105	0.000	0.000	0.000	0.000
192	A	202	ASP	-1	-0.721	-0.843	9.884	-23.941	-23.941	0.000	0.000	0.000	0.000
193	A	203	ALA	0	-0.005	-0.011	9.761	-2.122	-2.122	0.000	0.000	0.000	0.000
194	A	204	TYR	0	0.019	-0.008	8.323	-0.730	-0.730	0.000	0.000	0.000	0.000
196	A	206	LEU	0	-0.020	-0.010	6.178	-4.999	-4.999	0.000	0.000	0.000	0.000
197	A	207	TYR	0	-0.005	0.003	8.955	1.094	1.094	0.000	0.000	0.000	0.000
198	A	208	THR	0	0.016	-0.002	9.433	-0.940	-0.940	0.000	0.000	0.000	0.000
199	A	209	PRO	0	0.079	0.029	9.608	2.044	2.044	0.000	0.000	0.000	0.000
200	A	210	SER	0	0.021	0.000	12.417	1.229	1.229	0.000	0.000	0.000	0.000
201	A	211	GLN	0	0.056	0.050	13.112	-0.178	-0.178	0.000	0.000	0.000	0.000
202	A	212	ILE	0	0.014	0.011	10.810	1.425	1.425	0.000	0.000	0.000	0.000
203	A	213	ALA	0	-0.006	0.000	15.306	1.063	1.063	0.000	0.000	0.000	0.000
204	A	214	LEU	0	0.037	0.027	17.971	0.857	0.857	0.000	0.000	0.000	0.000
205	A	215	THR	0	-0.008	-0.024	17.956	0.890	0.890	0.000	0.000	0.000	0.000
206	A	216	ALA	0	-0.009	0.008	19.205	0.735	0.735	0.000	0.000	0.000	0.000
207	A	217	ILE	0	0.029	0.035	20.998	0.687	0.687	0.000	0.000	0.000	0.000
208	A	218	LEU	0	0.015	0.009	23.564	0.549	0.549	0.000	0.000	0.000	0.000
209	A	219	SER	0	-0.043	-0.042	22.825	0.498	0.498	0.000	0.000	0.000	0.000
210	A	220	SER	0	-0.084	-0.061	24.848	0.470	0.470	0.000	0.000	0.000	0.000
211	A	221	ALA	0	0.027	0.013	26.866	0.383	0.383	0.000	0.000	0.000	0.000
212	A	222	SER	0	0.016	0.018	28.544	0.270	0.270	0.000	0.000	0.000	0.000
213	A	223	ARG	1	0.887	0.944	26.198	10.972	10.972	0.000	0.000	0.000	0.000
214	A	224	ALA	0	-0.029	-0.009	30.489	0.230	0.230	0.000	0.000	0.000	0.000
215	A	225	GLY	0	-0.005	0.006	33.067	0.284	0.284	0.000	0.000	0.000	0.000
216	A	226	ILE	0	-0.031	0.001	32.470	0.122	0.122	0.000	0.000	0.000	0.000
217	A	227	THR	0	0.008	-0.016	31.995	-0.426	-0.426	0.000	0.000	0.000	0.000
218	A	228	MET	0	-0.014	-0.001	28.969	0.252	0.252	0.000	0.000	0.000	0.000
219	A	229	GLU	-1	-0.922	-0.965	31.679	-8.980	-8.980	0.000	0.000	0.000	0.000
220	A	230	SER	0	-0.033	-0.015	32.604	-0.131	-0.131	0.000	0.000	0.000	0.000
221	A	231	TYR	0	-0.030	-0.039	25.359	-0.417	-0.417	0.000	0.000	0.000	0.000
222	A	232	LEU	0	-0.020	-0.035	24.141	-0.311	-0.311	0.000	0.000	0.000	0.000
223	A	233	SER	0	-0.002	-0.004	26.925	-0.263	-0.263	0.000	0.000	0.000	0.000
224	A	234	GLU	-1	-0.823	-0.882	29.462	-9.354	-9.354	0.000	0.000	0.000	0.000
225	A	235	SER	0	-0.051	-0.033	27.202	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	236	LEU	0	-0.078	-0.038	21.796	-0.311	-0.311	0.000	0.000	0.000	0.000
227	A	237	MET	0	0.054	0.039	24.610	-0.360	-0.360	0.000	0.000	0.000	0.000
228	A	238	LEU	0	0.001	0.002	22.249	-0.345	-0.345	0.000	0.000	0.000	0.000
229	A	239	LYS	1	0.851	0.903	19.749	12.782	12.782	0.000	0.000	0.000	0.000
230	A	240	GLU	-1	-0.895	-0.919	14.906	-17.947	-17.947	0.000	0.000	0.000	0.000
231	A	241	ASN	0	-0.019	-0.033	13.215	-0.856	-0.856	0.000	0.000	0.000	0.000
232	A	242	ARG	1	0.918	0.941	13.893	18.266	18.266	0.000	0.000	0.000	0.000
233	A	243	THR	0	0.020	-0.003	15.839	-0.083	-0.083	0.000	0.000	0.000	0.000
234	A	244	CYS	0	0.006	0.013	18.858	0.421	0.421	0.000	0.000	0.000	0.000
235	A	245	LEU	0	0.058	0.036	22.479	0.363	0.363	0.000	0.000	0.000	0.000
236	A	246	SER	0	0.008	0.004	23.258	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	247	GLN	0	0.087	0.032	18.339	-0.351	-0.351	0.000	0.000	0.000	0.000
238	A	248	LEU	0	-0.019	0.011	18.500	-0.873	-0.873	0.000	0.000	0.000	0.000
239	A	249	LEU	0	0.043	0.018	20.313	-0.218	-0.218	0.000	0.000	0.000	0.000
240	A	250	ASP	-1	-0.846	-0.922	20.546	-13.213	-13.213	0.000	0.000	0.000	0.000
241	A	251	ILE	0	-0.011	0.006	14.966	-0.341	-0.341	0.000	0.000	0.000	0.000
242	A	252	MET	0	-0.032	-0.007	18.060	-0.127	-0.127	0.000	0.000	0.000	0.000
243	A	253	LYS	1	0.905	0.947	20.196	11.990	11.990	0.000	0.000	0.000	0.000
244	A	254	SER	0	-0.018	-0.016	17.353	0.278	0.278	0.000	0.000	0.000	0.000
245	A	255	MET	0	-0.031	-0.001	15.018	-0.375	-0.375	0.000	0.000	0.000	0.000
246	A	256	ARG	1	0.913	0.959	17.407	13.055	13.055	0.000	0.000	0.000	0.000
247	A	257	ASN	0	-0.022	-0.004	20.336	0.591	0.591	0.000	0.000	0.000	0.000
248	A	258	LEU	0	0.033	0.017	14.014	0.351	0.351	0.000	0.000	0.000	0.000
249	A	259	VAL	0	-0.006	0.001	18.059	0.347	0.347	0.000	0.000	0.000	0.000
250	A	260	LYS	1	0.803	0.895	19.931	12.523	12.523	0.000	0.000	0.000	0.000
251	A	261	LYS	1	0.885	0.939	17.757	16.069	16.069	0.000	0.000	0.000	0.000
252	A	262	TYR	0	0.025	0.015	16.488	0.069	0.069	0.000	0.000	0.000	0.000
253	A	263	GLU	-1	-0.909	-0.943	20.072	-11.714	-11.714	0.000	0.000	0.000	0.000
254	A	264	PRO	0	-0.047	-0.033	20.347	-0.531	-0.531	0.000	0.000	0.000	0.000
255	A	265	PRO	0	0.028	0.034	19.851	0.324	0.324	0.000	0.000	0.000	0.000
256	A	266	ARG	1	0.997	0.990	21.996	10.066	10.066	0.000	0.000	0.000	0.000
257	A	267	SER	0	-0.007	-0.019	25.515	-0.041	-0.041	0.000	0.000	0.000	0.000
258	A	268	GLU	-1	-0.908	-0.950	27.500	-8.950	-8.950	0.000	0.000	0.000	0.000
259	A	269	GLU	-1	-0.855	-0.923	22.571	-11.667	-11.667	0.000	0.000	0.000	0.000
260	A	270	VAL	0	0.016	-0.004	21.820	-0.201	-0.201	0.000	0.000	0.000	0.000
261	A	271	ALA	0	-0.027	-0.004	23.971	-0.089	-0.089	0.000	0.000	0.000	0.000
262	A	272	VAL	0	0.012	0.005	26.521	0.056	0.056	0.000	0.000	0.000	0.000
263	A	273	LEU	0	-0.003	-0.004	20.614	-0.073	-0.073	0.000	0.000	0.000	0.000
264	A	274	LYS	0	0.042	0.061	22.397	-0.449	-0.449	0.000	0.000	0.000	0.000
265	A	275	GLN	0	-0.004	0.008	23.744	-0.086	-0.086	0.000	0.000	0.000	0.000
266	A	276	LYS	1	0.818	0.889	22.956	11.160	11.160	0.000	0.000	0.000	0.000
267	A	277	LEU	0	0.005	0.008	18.067	-0.120	-0.120	0.000	0.000	0.000	0.000
268	A	278	ASP	-1	-0.857	-0.932	21.674	-11.349	-11.349	0.000	0.000	0.000	0.000
269	A	279	ARG	1	0.910	0.982	24.078	9.664	9.664	0.000	0.000	0.000	0.000
270	A	280	CYS	0	-0.035	-0.028	20.792	0.031	0.031	0.000	0.000	0.000	0.000
271	A	281	HIS	0	-0.045	-0.037	17.261	0.375	0.375	0.000	0.000	0.000	0.000
272	A	282	SER	0	-0.070	-0.038	22.380	0.242	0.242	0.000	0.000	0.000	0.000
273	A	283	ALA	0	-0.041	-0.009	25.262	0.366	0.366	0.000	0.000	0.000	0.000
274	A	284	GLU	-1	-0.850	-0.912	24.298	-9.829	-9.829	0.000	0.000	0.000	0.000
275	A	285	LEU	0	-0.030	-0.029	21.475	0.115	0.115	0.000	0.000	0.000	0.000
276	A	286	ALA	0	-0.054	-0.042	18.789	-0.324	-0.324	0.000	0.000	0.000	0.000
277	A	287	LEU	-1	-0.885	-0.909	20.759	-11.304	-11.304	0.000	0.000	0.000	0.000

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