FMO DATABASE

FMODB ID: M2V9Z

Calculation Name: 3DKT-D-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DKT

Chain ID: D

ChEMBL ID:

UniProt ID: Q9WZP2

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	264
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3394894.39444
FMO2-HF: Nuclear repulsion	3290055.147805
FMO2-HF: Total energy	-104839.246635
FMO2-MP2: Total energy	-105150.439603

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(D:4:MET)

Summations of interaction energy for fragment #1(D:4:MET)

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.
-121.339	-114.131	5.523	-4.363	-8.365	-0.038

Interaction energy analysis for fragmet #1(D:4:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.838 / q_NPA : 0.908

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	6	PHE	0	0.019	0.016	2.564	-0.674	2.972	4.343	-3.072	-4.917	-0.025
4	D	7	LEU	0	0.003	0.008	2.440	7.238	8.136	0.563	-0.295	-1.165	-0.003
6	D	9	ARG	1	0.798	0.843	4.551	43.224	43.351	-0.001	-0.011	-0.115	0.000
44	D	47	GLY	0	-0.026	-0.008	5.611	-0.101	-0.065	-0.001	-0.006	-0.029	0.000
45	D	48	TRP	0	-0.050	-0.044	4.319	-0.271	0.134	0.015	-0.081	-0.338	0.000
46	D	49	GLU	-1	-0.933	-0.955	6.157	-23.553	-23.598	-0.001	-0.004	0.051	0.000
228	D	231	GLN	0	-0.068	-0.045	2.298	-3.176	-1.113	0.606	-0.893	-1.776	-0.010
231	D	234	SER	0	-0.064	-0.033	5.133	-4.770	-4.692	-0.001	-0.001	-0.076	0.000
5	D	8	LYS	1	0.991	1.011	5.466	24.507	24.507	0.000	0.000	0.000	0.000
7	D	10	SER	0	-0.009	0.001	7.708	2.276	2.276	0.000	0.000	0.000	0.000
8	D	11	PHE	0	-0.030	-0.018	9.446	2.724	2.724	0.000	0.000	0.000	0.000
9	D	12	ALA	0	0.017	0.022	11.421	1.980	1.980	0.000	0.000	0.000	0.000
10	D	13	PRO	0	-0.087	-0.042	13.174	0.007	0.007	0.000	0.000	0.000	0.000
11	D	14	LEU	0	0.014	0.008	12.869	1.045	1.045	0.000	0.000	0.000	0.000
12	D	15	THR	0	-0.023	-0.033	14.422	-1.224	-1.224	0.000	0.000	0.000	0.000
13	D	16	GLU	-1	-0.898	-0.962	11.228	-27.174	-27.174	0.000	0.000	0.000	0.000
14	D	17	LYS	1	0.805	0.917	14.073	17.367	17.367	0.000	0.000	0.000	0.000
15	D	18	GLN	0	0.073	0.027	16.046	-0.992	-0.992	0.000	0.000	0.000	0.000
16	D	19	TRP	0	-0.003	-0.011	9.970	-1.206	-1.206	0.000	0.000	0.000	0.000
17	D	20	GLN	0	0.032	0.011	12.049	0.427	0.427	0.000	0.000	0.000	0.000
18	D	21	GLU	-1	-0.901	-0.942	12.952	-15.927	-15.927	0.000	0.000	0.000	0.000
19	D	22	ILE	0	-0.013	-0.005	12.698	0.512	0.512	0.000	0.000	0.000	0.000
20	D	23	ASP	-1	-0.812	-0.881	9.431	-32.536	-32.536	0.000	0.000	0.000	0.000
21	D	24	ASN	0	-0.041	-0.024	12.406	-0.512	-0.512	0.000	0.000	0.000	0.000
22	D	25	ARG	1	0.844	0.911	15.574	14.507	14.507	0.000	0.000	0.000	0.000
23	D	26	ALA	0	0.052	0.023	13.478	0.764	0.764	0.000	0.000	0.000	0.000
24	D	27	ARG	1	0.911	0.958	10.917	24.815	24.815	0.000	0.000	0.000	0.000
25	D	28	GLU	-1	-0.944	-0.973	15.120	-13.783	-13.783	0.000	0.000	0.000	0.000
26	D	29	ILE	0	0.023	0.018	18.447	0.877	0.877	0.000	0.000	0.000	0.000
27	D	30	PHE	0	0.089	0.026	13.335	0.619	0.619	0.000	0.000	0.000	0.000
28	D	31	LYS	1	0.901	0.969	17.254	15.008	15.008	0.000	0.000	0.000	0.000
29	D	32	THR	0	-0.091	-0.048	18.562	0.848	0.848	0.000	0.000	0.000	0.000
30	D	33	GLN	0	0.017	0.000	20.319	0.714	0.714	0.000	0.000	0.000	0.000
31	D	34	LEU	0	0.043	0.060	15.159	0.273	0.273	0.000	0.000	0.000	0.000
32	D	35	TYR	0	-0.017	-0.033	19.631	0.128	0.128	0.000	0.000	0.000	0.000
33	D	36	GLY	0	0.045	0.023	21.488	0.339	0.339	0.000	0.000	0.000	0.000
34	D	37	ARG	1	0.779	0.851	11.912	19.804	19.804	0.000	0.000	0.000	0.000
35	D	38	LYS	1	0.768	0.902	19.621	12.306	12.306	0.000	0.000	0.000	0.000
36	D	39	PHE	0	-0.024	-0.018	22.718	0.415	0.415	0.000	0.000	0.000	0.000
37	D	40	VAL	0	-0.037	0.008	20.080	0.319	0.319	0.000	0.000	0.000	0.000
38	D	41	ASP	-1	-0.838	-0.914	20.183	-12.966	-12.966	0.000	0.000	0.000	0.000
39	D	42	VAL	0	0.022	-0.010	13.959	-0.222	-0.222	0.000	0.000	0.000	0.000
40	D	43	GLU	-1	-0.811	-0.877	15.586	-14.785	-14.785	0.000	0.000	0.000	0.000
41	D	44	GLY	0	0.003	-0.012	12.062	-0.698	-0.698	0.000	0.000	0.000	0.000
42	D	45	PRO	0	-0.049	-0.033	6.868	0.420	0.420	0.000	0.000	0.000	0.000
43	D	46	TYR	0	-0.044	-0.035	8.555	-0.356	-0.356	0.000	0.000	0.000	0.000
47	D	50	TYR	0	-0.027	-0.010	8.844	2.410	2.410	0.000	0.000	0.000	0.000
48	D	51	ALA	0	0.056	0.023	11.162	-0.033	-0.033	0.000	0.000	0.000	0.000
49	D	52	ALA	0	-0.003	-0.010	14.235	0.629	0.629	0.000	0.000	0.000	0.000
50	D	53	HIS	1	0.894	0.984	16.647	14.253	14.253	0.000	0.000	0.000	0.000
51	D	54	PRO	0	-0.038	-0.034	17.897	0.654	0.654	0.000	0.000	0.000	0.000
52	D	55	LEU	0	0.039	0.009	21.112	-0.088	-0.088	0.000	0.000	0.000	0.000
53	D	56	GLY	0	-0.037	0.000	24.297	0.279	0.279	0.000	0.000	0.000	0.000
54	D	57	GLU	-1	-0.849	-0.914	26.625	-9.074	-9.074	0.000	0.000	0.000	0.000
55	D	58	VAL	0	-0.083	-0.056	28.477	-0.300	-0.300	0.000	0.000	0.000	0.000
56	D	59	GLU	-1	-0.890	-0.942	30.904	-8.791	-8.791	0.000	0.000	0.000	0.000
57	D	60	VAL	0	-0.028	-0.026	32.568	-0.034	-0.034	0.000	0.000	0.000	0.000
58	D	61	LEU	0	-0.024	-0.023	32.827	0.017	0.017	0.000	0.000	0.000	0.000
59	D	62	SER	0	0.009	0.017	36.576	0.058	0.058	0.000	0.000	0.000	0.000
60	D	63	ASP	-1	-0.783	-0.857	39.685	-6.674	-6.674	0.000	0.000	0.000	0.000
61	D	64	GLU	-1	-1.006	-1.020	43.326	-6.647	-6.647	0.000	0.000	0.000	0.000
62	D	65	ASN	0	-0.086	-0.050	45.870	0.190	0.190	0.000	0.000	0.000	0.000
63	D	66	GLU	-1	-0.864	-0.920	39.922	-7.326	-7.326	0.000	0.000	0.000	0.000
64	D	67	VAL	0	0.002	-0.008	43.136	-0.014	-0.014	0.000	0.000	0.000	0.000
65	D	68	VAL	0	-0.050	-0.027	38.282	-0.040	-0.040	0.000	0.000	0.000	0.000
66	D	69	LYS	1	0.861	0.919	38.526	6.849	6.849	0.000	0.000	0.000	0.000
67	D	70	TRP	0	-0.064	-0.027	32.329	-0.342	-0.342	0.000	0.000	0.000	0.000
68	D	71	GLY	0	0.061	0.020	33.164	0.174	0.174	0.000	0.000	0.000	0.000
69	D	72	LEU	0	-0.007	0.009	28.002	-0.212	-0.212	0.000	0.000	0.000	0.000
70	D	73	ARG	1	0.931	0.961	24.925	10.408	10.408	0.000	0.000	0.000	0.000
71	D	74	LYS	1	0.870	0.948	25.585	8.993	8.993	0.000	0.000	0.000	0.000
72	D	75	SER	0	-0.046	-0.032	20.648	-0.317	-0.317	0.000	0.000	0.000	0.000
73	D	76	LEU	0	0.023	0.018	20.505	0.327	0.327	0.000	0.000	0.000	0.000
74	D	77	PRO	0	-0.001	-0.005	18.505	-0.673	-0.673	0.000	0.000	0.000	0.000
75	D	78	LEU	0	-0.041	-0.022	12.359	0.199	0.199	0.000	0.000	0.000	0.000
76	D	79	ILE	0	-0.029	-0.011	16.097	0.265	0.265	0.000	0.000	0.000	0.000
77	D	80	GLU	-1	-0.902	-0.948	11.196	-23.779	-23.779	0.000	0.000	0.000	0.000
78	D	81	LEU	0	-0.061	-0.021	12.974	1.338	1.338	0.000	0.000	0.000	0.000
79	D	82	ARG	1	0.888	0.926	10.837	21.245	21.245	0.000	0.000	0.000	0.000
80	D	83	ALA	0	0.010	0.019	13.900	1.158	1.158	0.000	0.000	0.000	0.000
81	D	84	THR	0	-0.010	-0.020	14.941	-0.835	-0.835	0.000	0.000	0.000	0.000
82	D	85	PHE	0	-0.013	-0.003	13.455	0.813	0.813	0.000	0.000	0.000	0.000
83	D	86	THR	0	0.041	0.024	17.343	-0.693	-0.693	0.000	0.000	0.000	0.000
84	D	87	LEU	0	-0.031	-0.003	17.051	0.489	0.489	0.000	0.000	0.000	0.000
85	D	88	ASP	-1	-0.831	-0.914	20.502	-12.475	-12.475	0.000	0.000	0.000	0.000
86	D	89	LEU	0	0.031	0.003	19.431	-0.389	-0.389	0.000	0.000	0.000	0.000
87	D	90	TRP	0	0.040	0.026	22.124	-0.043	-0.043	0.000	0.000	0.000	0.000
88	D	91	GLU	-1	-0.738	-0.849	24.257	-11.564	-11.564	0.000	0.000	0.000	0.000
89	D	92	LEU	0	0.025	0.002	17.673	-0.107	-0.107	0.000	0.000	0.000	0.000
90	D	93	ASP	-1	-0.896	-0.952	21.588	-13.877	-13.877	0.000	0.000	0.000	0.000
91	D	94	ASN	0	-0.080	-0.049	23.235	0.513	0.513	0.000	0.000	0.000	0.000
92	D	95	LEU	0	0.012	0.026	19.140	0.315	0.315	0.000	0.000	0.000	0.000
93	D	96	GLU	-1	-0.823	-0.904	19.992	-15.747	-15.747	0.000	0.000	0.000	0.000
94	D	97	ARG	1	0.755	0.885	23.475	12.140	12.140	0.000	0.000	0.000	0.000
95	D	98	GLY	0	-0.001	0.006	25.833	0.512	0.512	0.000	0.000	0.000	0.000
96	D	99	LYS	1	0.768	0.875	26.393	11.668	11.668	0.000	0.000	0.000	0.000
97	D	100	PRO	0	-0.017	-0.016	25.482	-0.428	-0.428	0.000	0.000	0.000	0.000
98	D	101	ASN	0	-0.011	-0.001	24.920	-0.329	-0.329	0.000	0.000	0.000	0.000
99	D	102	VAL	0	0.019	0.005	21.864	0.376	0.376	0.000	0.000	0.000	0.000
100	D	103	ASP	-1	-0.882	-0.922	23.731	-12.322	-12.322	0.000	0.000	0.000	0.000
101	D	104	LEU	0	0.018	-0.003	18.313	-0.413	-0.413	0.000	0.000	0.000	0.000
102	D	105	SER	0	-0.016	-0.033	20.982	-0.504	-0.504	0.000	0.000	0.000	0.000
103	D	106	SER	0	0.006	-0.010	21.379	-0.191	-0.191	0.000	0.000	0.000	0.000
104	D	107	LEU	0	-0.011	0.011	14.931	-0.429	-0.429	0.000	0.000	0.000	0.000
105	D	108	GLU	-1	-0.823	-0.904	18.473	-13.453	-13.453	0.000	0.000	0.000	0.000
106	D	109	GLU	-1	-0.964	-0.982	20.588	-11.898	-11.898	0.000	0.000	0.000	0.000
107	D	110	THR	0	0.003	-0.004	16.745	0.225	0.225	0.000	0.000	0.000	0.000
108	D	111	VAL	0	-0.021	-0.020	15.444	-0.324	-0.324	0.000	0.000	0.000	0.000
109	D	112	ARG	1	0.898	0.954	17.670	12.763	12.763	0.000	0.000	0.000	0.000
110	D	113	LYS	1	0.827	0.904	20.233	12.369	12.369	0.000	0.000	0.000	0.000
111	D	114	VAL	0	0.004	0.000	14.324	0.164	0.164	0.000	0.000	0.000	0.000
112	D	115	ALA	0	-0.005	-0.012	17.814	-0.003	-0.003	0.000	0.000	0.000	0.000
113	D	116	GLU	-1	-0.871	-0.923	19.064	-11.743	-11.743	0.000	0.000	0.000	0.000
114	D	117	PHE	0	0.002	0.009	18.278	0.400	0.400	0.000	0.000	0.000	0.000
115	D	118	GLU	-1	-0.763	-0.880	15.506	-16.615	-16.615	0.000	0.000	0.000	0.000
116	D	119	ASP	-1	-0.699	-0.840	18.858	-12.686	-12.686	0.000	0.000	0.000	0.000
117	D	120	GLU	-1	-0.851	-0.891	22.204	-10.338	-10.338	0.000	0.000	0.000	0.000
118	D	121	VAL	0	-0.033	-0.006	20.147	0.457	0.457	0.000	0.000	0.000	0.000
119	D	122	ILE	0	0.010	0.020	18.968	0.267	0.267	0.000	0.000	0.000	0.000
120	D	123	PHE	0	0.013	-0.017	22.987	0.472	0.472	0.000	0.000	0.000	0.000
121	D	124	ARG	1	0.776	0.850	26.189	10.751	10.751	0.000	0.000	0.000	0.000
122	D	125	GLY	0	0.002	0.020	24.366	0.206	0.206	0.000	0.000	0.000	0.000
123	D	126	CYS	0	-0.031	-0.026	22.799	0.205	0.205	0.000	0.000	0.000	0.000
124	D	127	GLU	-1	-0.879	-0.937	25.406	-9.525	-9.525	0.000	0.000	0.000	0.000
125	D	128	LYS	1	0.896	0.933	25.439	10.551	10.551	0.000	0.000	0.000	0.000
126	D	129	SER	0	0.008	0.006	21.246	-0.136	-0.136	0.000	0.000	0.000	0.000
127	D	130	GLY	0	0.004	0.005	22.777	-0.294	-0.294	0.000	0.000	0.000	0.000
128	D	131	VAL	0	-0.038	-0.005	21.928	0.073	0.073	0.000	0.000	0.000	0.000
129	D	132	LYS	1	0.865	0.959	24.862	9.081	9.081	0.000	0.000	0.000	0.000
130	D	133	GLY	0	0.049	0.024	26.184	-0.154	-0.154	0.000	0.000	0.000	0.000
131	D	134	LEU	0	-0.001	-0.015	25.769	0.422	0.422	0.000	0.000	0.000	0.000
132	D	135	LEU	0	-0.030	-0.033	28.896	0.319	0.319	0.000	0.000	0.000	0.000
133	D	136	SER	0	-0.014	0.009	30.584	0.289	0.289	0.000	0.000	0.000	0.000
134	D	137	PHE	0	-0.059	-0.037	29.061	0.176	0.176	0.000	0.000	0.000	0.000
135	D	138	GLU	-1	-0.779	-0.884	34.153	-7.770	-7.770	0.000	0.000	0.000	0.000
136	D	139	GLU	-1	-0.905	-0.975	35.897	-8.220	-8.220	0.000	0.000	0.000	0.000
137	D	140	ARG	1	0.775	0.911	35.082	8.217	8.217	0.000	0.000	0.000	0.000
138	D	141	LYS	1	0.850	0.933	37.596	7.757	7.757	0.000	0.000	0.000	0.000
139	D	142	ILE	0	-0.049	-0.023	39.544	0.233	0.233	0.000	0.000	0.000	0.000
140	D	143	GLU	-1	-0.885	-0.940	42.131	-6.751	-6.751	0.000	0.000	0.000	0.000
141	D	144	CYS	0	-0.043	-0.027	42.395	-0.041	-0.041	0.000	0.000	0.000	0.000
142	D	145	GLY	0	0.003	0.011	44.428	0.026	0.026	0.000	0.000	0.000	0.000
143	D	146	SER	0	-0.009	-0.031	44.692	-0.218	-0.218	0.000	0.000	0.000	0.000
144	D	147	THR	0	-0.067	-0.031	46.283	0.022	0.022	0.000	0.000	0.000	0.000
145	D	148	PRO	0	0.036	0.009	45.334	-0.069	-0.069	0.000	0.000	0.000	0.000
146	D	149	LYS	1	0.936	0.960	45.971	5.770	5.770	0.000	0.000	0.000	0.000
147	D	150	ASP	-1	-0.733	-0.859	46.734	-6.308	-6.308	0.000	0.000	0.000	0.000
148	D	151	LEU	0	0.020	0.029	39.600	-0.075	-0.075	0.000	0.000	0.000	0.000
149	D	152	LEU	0	-0.020	-0.018	42.843	-0.109	-0.109	0.000	0.000	0.000	0.000
150	D	153	GLU	-1	-0.907	-0.957	44.814	-6.328	-6.328	0.000	0.000	0.000	0.000
151	D	154	ALA	0	0.019	0.009	42.014	-0.020	-0.020	0.000	0.000	0.000	0.000
152	D	155	ILE	0	0.004	0.006	39.262	-0.094	-0.094	0.000	0.000	0.000	0.000
153	D	156	VAL	0	-0.003	-0.006	41.479	-0.064	-0.064	0.000	0.000	0.000	0.000
154	D	157	ARG	1	0.898	0.963	44.179	6.554	6.554	0.000	0.000	0.000	0.000
155	D	158	ALA	0	0.021	0.011	38.687	-0.015	-0.015	0.000	0.000	0.000	0.000
156	D	159	LEU	0	0.003	-0.001	38.125	-0.070	-0.070	0.000	0.000	0.000	0.000
157	D	160	SER	0	-0.068	-0.038	40.671	0.051	0.051	0.000	0.000	0.000	0.000
158	D	161	ILE	0	-0.056	-0.025	39.834	0.088	0.088	0.000	0.000	0.000	0.000
159	D	162	PHE	0	0.014	0.006	35.020	0.000	0.000	0.000	0.000	0.000	0.000
160	D	163	SER	0	-0.017	0.004	38.866	-0.031	-0.031	0.000	0.000	0.000	0.000
161	D	164	LYS	1	0.891	0.943	41.477	6.729	6.729	0.000	0.000	0.000	0.000
162	D	165	ASP	-1	-0.864	-0.915	38.206	-7.493	-7.493	0.000	0.000	0.000	0.000
163	D	166	GLY	0	-0.052	-0.021	38.409	-0.142	-0.142	0.000	0.000	0.000	0.000
164	D	167	ILE	0	-0.052	-0.022	33.582	-0.201	-0.201	0.000	0.000	0.000	0.000
165	D	168	GLU	-1	-0.870	-0.943	35.151	-7.620	-7.620	0.000	0.000	0.000	0.000
166	D	169	GLY	0	-0.002	-0.008	32.052	-0.252	-0.252	0.000	0.000	0.000	0.000
167	D	170	PRO	0	-0.007	0.009	29.862	0.262	0.262	0.000	0.000	0.000	0.000
168	D	171	TYR	0	-0.009	-0.011	31.580	-0.179	-0.179	0.000	0.000	0.000	0.000
169	D	172	THR	0	-0.058	-0.056	28.802	0.123	0.123	0.000	0.000	0.000	0.000
170	D	173	LEU	0	-0.027	0.001	32.053	0.085	0.085	0.000	0.000	0.000	0.000
171	D	174	VAL	0	0.014	0.009	28.391	-0.104	-0.104	0.000	0.000	0.000	0.000
172	D	175	ILE	0	-0.036	-0.025	31.319	0.274	0.274	0.000	0.000	0.000	0.000
173	D	176	ASN	0	0.075	0.036	32.668	-0.027	-0.027	0.000	0.000	0.000	0.000
174	D	177	THR	0	0.014	-0.014	31.851	0.176	0.176	0.000	0.000	0.000	0.000
175	D	178	ASP	-1	-0.885	-0.936	34.528	-8.243	-8.243	0.000	0.000	0.000	0.000
176	D	179	ARG	1	0.792	0.865	37.656	8.029	8.029	0.000	0.000	0.000	0.000
177	D	180	TRP	0	0.007	0.006	36.614	0.174	0.174	0.000	0.000	0.000	0.000
178	D	181	ILE	0	-0.023	-0.015	37.007	0.190	0.190	0.000	0.000	0.000	0.000
179	D	182	ASN	0	-0.036	-0.024	40.258	0.260	0.260	0.000	0.000	0.000	0.000
180	D	183	PHE	0	0.030	0.014	40.755	0.140	0.140	0.000	0.000	0.000	0.000
181	D	184	LEU	0	-0.026	-0.011	41.385	0.141	0.141	0.000	0.000	0.000	0.000
182	D	185	LYS	1	0.868	0.952	43.737	7.073	7.073	0.000	0.000	0.000	0.000
183	D	186	GLU	-1	-0.892	-0.957	46.932	-6.377	-6.377	0.000	0.000	0.000	0.000
184	D	187	GLU	-1	-0.946	-0.976	45.585	-6.308	-6.308	0.000	0.000	0.000	0.000
185	D	188	ALA	0	-0.034	-0.007	46.921	-0.099	-0.099	0.000	0.000	0.000	0.000
186	D	189	GLY	0	-0.037	-0.021	47.909	0.120	0.120	0.000	0.000	0.000	0.000
187	D	190	HIS	0	-0.074	-0.030	49.396	0.189	0.189	0.000	0.000	0.000	0.000
188	D	191	TYR	0	-0.087	-0.091	45.191	0.092	0.092	0.000	0.000	0.000	0.000
189	D	192	PRO	0	-0.012	0.001	43.105	-0.021	-0.021	0.000	0.000	0.000	0.000
190	D	193	LEU	0	0.057	0.033	41.547	-0.004	-0.004	0.000	0.000	0.000	0.000
191	D	194	GLU	-1	-0.861	-0.942	38.001	-7.661	-7.661	0.000	0.000	0.000	0.000
192	D	195	LYS	1	0.960	0.989	39.434	7.132	7.132	0.000	0.000	0.000	0.000
193	D	196	ARG	1	0.963	0.988	41.193	6.515	6.515	0.000	0.000	0.000	0.000
194	D	197	VAL	0	0.003	0.005	37.790	0.072	0.072	0.000	0.000	0.000	0.000
195	D	198	GLU	-1	-0.912	-0.958	35.566	-8.466	-8.466	0.000	0.000	0.000	0.000
196	D	199	GLU	-1	-0.859	-0.926	38.412	-6.995	-6.995	0.000	0.000	0.000	0.000
197	D	200	CYS	0	-0.072	-0.034	41.649	0.120	0.120	0.000	0.000	0.000	0.000
198	D	201	LEU	0	-0.040	-0.011	35.189	0.028	0.028	0.000	0.000	0.000	0.000
199	D	202	ARG	1	0.849	0.919	37.494	7.383	7.383	0.000	0.000	0.000	0.000
200	D	203	GLY	0	-0.023	-0.003	37.109	-0.072	-0.072	0.000	0.000	0.000	0.000
201	D	204	GLY	0	0.011	0.012	33.982	-0.237	-0.237	0.000	0.000	0.000	0.000
202	D	205	LYS	1	0.810	0.899	25.863	11.144	11.144	0.000	0.000	0.000	0.000
203	D	206	ILE	0	0.019	0.005	32.634	0.050	0.050	0.000	0.000	0.000	0.000
204	D	207	ILE	0	-0.047	-0.023	26.419	-0.249	-0.249	0.000	0.000	0.000	0.000
205	D	208	THR	0	0.000	0.001	30.114	0.111	0.111	0.000	0.000	0.000	0.000
206	D	209	THR	0	-0.022	-0.022	26.802	-0.363	-0.363	0.000	0.000	0.000	0.000
207	D	210	PRO	0	-0.014	-0.010	27.673	0.284	0.284	0.000	0.000	0.000	0.000
208	D	211	ARG	1	0.842	0.911	22.546	12.305	12.305	0.000	0.000	0.000	0.000
209	D	212	ILE	0	-0.011	0.009	28.307	0.019	0.019	0.000	0.000	0.000	0.000
210	D	213	GLU	-1	-0.900	-0.943	31.528	-8.460	-8.460	0.000	0.000	0.000	0.000
211	D	214	ASP	-1	-0.760	-0.863	35.100	-7.610	-7.610	0.000	0.000	0.000	0.000
212	D	215	ALA	0	-0.059	-0.041	34.828	-0.131	-0.131	0.000	0.000	0.000	0.000
213	D	216	LEU	0	-0.005	0.007	29.661	0.085	0.085	0.000	0.000	0.000	0.000
214	D	217	VAL	0	-0.006	-0.007	33.360	-0.054	-0.054	0.000	0.000	0.000	0.000
215	D	218	VAL	0	0.038	0.025	28.412	-0.026	-0.026	0.000	0.000	0.000	0.000
216	D	219	SER	0	0.023	0.012	31.021	0.242	0.242	0.000	0.000	0.000	0.000
217	D	220	GLU	-1	-0.797	-0.863	26.004	-11.186	-11.186	0.000	0.000	0.000	0.000
218	D	221	ARG	1	0.791	0.845	27.801	9.269	9.269	0.000	0.000	0.000	0.000
219	D	222	GLY	0	-0.019	0.013	25.050	-0.109	-0.109	0.000	0.000	0.000	0.000
220	D	223	GLY	0	-0.039	-0.032	24.239	0.309	0.309	0.000	0.000	0.000	0.000
221	D	224	ASP	-1	-0.767	-0.843	25.243	-9.775	-9.775	0.000	0.000	0.000	0.000
222	D	225	PHE	0	-0.016	-0.019	24.252	0.143	0.143	0.000	0.000	0.000	0.000
223	D	226	LYS	1	0.947	0.973	19.895	12.449	12.449	0.000	0.000	0.000	0.000
224	D	227	LEU	0	0.016	0.024	15.784	0.120	0.120	0.000	0.000	0.000	0.000
225	D	228	ILE	0	-0.076	-0.036	14.695	-0.297	-0.297	0.000	0.000	0.000	0.000
226	D	229	LEU	0	0.033	0.020	9.961	-0.264	-0.264	0.000	0.000	0.000	0.000
227	D	230	GLY	0	0.020	0.014	9.462	0.090	0.090	0.000	0.000	0.000	0.000
229	D	232	ASP	-1	-0.783	-0.889	6.367	-22.624	-22.624	0.000	0.000	0.000	0.000
230	D	233	LEU	0	-0.014	0.014	6.837	-3.659	-3.659	0.000	0.000	0.000	0.000
232	D	235	ILE	0	0.002	0.006	7.139	2.167	2.167	0.000	0.000	0.000	0.000
233	D	236	GLY	0	-0.010	-0.016	6.860	-6.074	-6.074	0.000	0.000	0.000	0.000
234	D	237	TYR	0	0.012	0.002	8.124	3.315	3.315	0.000	0.000	0.000	0.000
235	D	238	GLU	-1	-0.894	-0.935	10.975	-21.210	-21.210	0.000	0.000	0.000	0.000
236	D	239	ASP	-1	-0.838	-0.910	13.652	-15.965	-15.965	0.000	0.000	0.000	0.000
237	D	240	ARG	1	0.875	0.935	16.860	14.565	14.565	0.000	0.000	0.000	0.000
238	D	241	GLU	-1	-0.814	-0.882	19.510	-13.754	-13.754	0.000	0.000	0.000	0.000
239	D	242	LYS	1	0.887	0.932	22.849	11.488	11.488	0.000	0.000	0.000	0.000
240	D	243	ASP	-1	-0.861	-0.931	24.232	-12.093	-12.093	0.000	0.000	0.000	0.000
241	D	244	ALA	0	-0.008	0.019	22.100	-0.095	-0.095	0.000	0.000	0.000	0.000
242	D	245	VAL	0	-0.021	-0.025	15.570	-0.302	-0.302	0.000	0.000	0.000	0.000
243	D	246	ARG	1	0.742	0.849	16.872	16.646	16.646	0.000	0.000	0.000	0.000
244	D	247	LEU	0	0.005	0.003	12.113	-1.584	-1.584	0.000	0.000	0.000	0.000
245	D	248	PHE	0	0.011	-0.010	8.157	1.002	1.002	0.000	0.000	0.000	0.000
246	D	249	ILE	0	-0.009	0.005	10.622	-2.417	-2.417	0.000	0.000	0.000	0.000
247	D	250	THR	0	-0.020	-0.017	7.913	1.399	1.399	0.000	0.000	0.000	0.000
248	D	251	GLU	-1	-0.846	-0.934	9.109	-21.965	-21.965	0.000	0.000	0.000	0.000
249	D	252	THR	0	-0.015	-0.016	9.328	0.343	0.343	0.000	0.000	0.000	0.000
250	D	253	PHE	0	0.032	0.019	11.163	-0.509	-0.509	0.000	0.000	0.000	0.000
251	D	254	THR	0	0.050	0.028	13.911	0.849	0.849	0.000	0.000	0.000	0.000
252	D	255	PHE	0	0.036	0.005	17.521	-0.345	-0.345	0.000	0.000	0.000	0.000
253	D	256	GLN	0	-0.010	-0.014	20.344	0.039	0.039	0.000	0.000	0.000	0.000
254	D	257	VAL	0	0.009	0.017	23.505	-0.156	-0.156	0.000	0.000	0.000	0.000
255	D	258	VAL	0	-0.088	-0.038	24.780	0.105	0.105	0.000	0.000	0.000	0.000
256	D	259	ASN	0	-0.007	-0.008	27.492	0.402	0.402	0.000	0.000	0.000	0.000
257	D	260	PRO	0	0.013	0.002	30.945	-0.054	-0.054	0.000	0.000	0.000	0.000
258	D	261	GLU	-1	-0.871	-0.954	32.496	-8.483	-8.483	0.000	0.000	0.000	0.000
259	D	262	ALA	0	-0.019	-0.005	30.637	0.176	0.176	0.000	0.000	0.000	0.000
260	D	263	LEU	0	-0.041	-0.024	30.200	-0.200	-0.200	0.000	0.000	0.000	0.000
261	D	264	ILE	0	-0.018	-0.002	32.891	0.289	0.289	0.000	0.000	0.000	0.000
262	D	265	LEU	0	-0.023	-0.001	33.079	-0.211	-0.211	0.000	0.000	0.000	0.000
263	D	266	LEU	0	-0.056	-0.047	36.395	0.246	0.246	0.000	0.000	0.000	0.000
264	D	267	LYS	0	-0.003	0.023	38.799	-0.247	-0.247	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:4:MET)