FMO DATABASE

FMODB ID: NLJZQ

Calculation Name: 3KRB-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3KRB

Chain ID: A

ChEMBL ID:

UniProt ID: A8BGX6

Base Structure: X-ray

Registration Date: 2025-10-05

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	314
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4966656.992518
FMO2-HF: Nuclear repulsion	4840954.485648
FMO2-HF: Total energy	-125702.50687
FMO2-MP2: Total energy	-126066.149522

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-84.038	-81.753	0.007	-1.129	-1.163	-0.002

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.864 / q_NPA : 0.919

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	2	GLN	0	-0.014	-0.010	3.491	-17.684	-15.673	0.010	-1.061	-0.961	-0.002
65	A	64	GLU	-1	-0.899	-0.958	4.544	-31.248	-31.198	-0.001	-0.003	-0.046	0.000
66	A	65	ASP	-1	-0.885	-0.928	3.953	-39.588	-39.436	-0.001	-0.061	-0.089	0.000
151	A	150	LYS	1	0.819	0.915	4.727	46.190	46.262	-0.001	-0.004	-0.067	0.000
4	A	3	TYR	0	0.062	0.022	5.442	3.139	3.139	0.000	0.000	0.000	0.000
5	A	4	PRO	0	0.003	0.005	8.344	-2.961	-2.961	0.000	0.000	0.000	0.000
6	A	5	PRO	0	-0.003	0.001	8.093	1.800	1.800	0.000	0.000	0.000	0.000
7	A	6	ARG	1	0.814	0.889	10.728	20.398	20.398	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.009	0.012	14.050	1.418	1.418	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.030	0.015	14.246	-1.194	-1.194	0.000	0.000	0.000	0.000
10	A	9	PHE	0	-0.023	-0.027	15.546	1.262	1.262	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.037	0.023	18.063	-0.504	-0.504	0.000	0.000	0.000	0.000
12	A	11	THR	0	-0.033	-0.058	19.948	0.739	0.739	0.000	0.000	0.000	0.000
13	A	12	TRP	0	0.037	0.029	22.665	0.370	0.370	0.000	0.000	0.000	0.000
14	A	13	GLN	0	0.000	-0.025	25.815	-0.072	-0.072	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.004	0.013	25.699	0.301	0.301	0.000	0.000	0.000	0.000
16	A	15	PRO	0	0.035	0.020	27.691	-0.211	-0.211	0.000	0.000	0.000	0.000
17	A	16	PRO	0	0.076	0.027	27.618	-0.282	-0.282	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.949	-0.967	27.929	-9.283	-9.283	0.000	0.000	0.000	0.000
19	A	18	ALA	0	-0.044	-0.022	28.413	0.010	0.010	0.000	0.000	0.000	0.000
20	A	19	VAL	0	-0.019	-0.020	22.669	-0.309	-0.309	0.000	0.000	0.000	0.000
21	A	20	GLN	0	0.038	0.035	22.771	-0.158	-0.158	0.000	0.000	0.000	0.000
22	A	21	THR	0	0.048	0.014	22.426	-0.525	-0.525	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.020	0.013	23.304	-0.206	-0.206	0.000	0.000	0.000	0.000
24	A	23	VAL	0	0.053	0.018	17.262	-0.426	-0.426	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.796	-0.874	18.238	-13.520	-13.520	0.000	0.000	0.000	0.000
26	A	25	THR	0	-0.024	-0.018	19.349	-0.166	-0.166	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.008	0.006	17.673	-0.296	-0.296	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.013	-0.006	12.989	-0.767	-0.767	0.000	0.000	0.000	0.000
29	A	28	MET	0	0.012	0.004	15.235	-0.970	-0.970	0.000	0.000	0.000	0.000
30	A	29	THR	0	-0.067	-0.031	17.814	0.433	0.433	0.000	0.000	0.000	0.000
31	A	30	GLY	0	0.009	0.010	14.358	0.088	0.088	0.000	0.000	0.000	0.000
32	A	31	TYR	0	-0.079	-0.055	13.236	-1.328	-1.328	0.000	0.000	0.000	0.000
33	A	32	ARG	1	0.865	0.920	8.516	22.945	22.945	0.000	0.000	0.000	0.000
34	A	33	HIS	0	-0.005	-0.004	9.472	-2.267	-2.267	0.000	0.000	0.000	0.000
35	A	34	ILE	0	-0.018	0.000	12.064	1.783	1.783	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.799	-0.874	14.800	-17.154	-17.154	0.000	0.000	0.000	0.000
37	A	36	CYS	0	-0.010	0.023	17.051	1.060	1.060	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.051	0.004	19.750	-0.161	-0.161	0.000	0.000	0.000	0.000
39	A	38	TYR	0	0.037	0.029	22.239	0.398	0.398	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.014	-0.006	24.753	0.360	0.360	0.000	0.000	0.000	0.000
41	A	40	TYR	0	-0.038	-0.020	22.308	0.197	0.197	0.000	0.000	0.000	0.000
42	A	41	GLN	0	-0.035	-0.014	27.034	0.298	0.298	0.000	0.000	0.000	0.000
43	A	42	ASN	0	0.005	-0.015	24.688	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.702	-0.826	20.759	-14.930	-14.930	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.877	-0.936	22.266	-11.521	-11.521	0.000	0.000	0.000	0.000
46	A	45	ALA	0	-0.100	-0.047	24.546	0.163	0.163	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.012	-0.010	18.443	-0.163	-0.163	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.033	0.019	18.950	-0.603	-0.603	0.000	0.000	0.000	0.000
49	A	48	ARG	1	0.881	0.951	19.651	11.322	11.322	0.000	0.000	0.000	0.000
50	A	49	ALA	0	-0.028	-0.005	19.118	0.114	0.114	0.000	0.000	0.000	0.000
51	A	50	PHE	0	-0.005	-0.007	14.375	-0.482	-0.482	0.000	0.000	0.000	0.000
52	A	51	GLY	0	0.033	0.020	16.314	-0.439	-0.439	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.792	0.872	18.744	12.608	12.608	0.000	0.000	0.000	0.000
54	A	53	ILE	0	0.024	0.007	14.377	0.067	0.067	0.000	0.000	0.000	0.000
55	A	54	PHE	0	0.005	0.020	11.420	-0.638	-0.638	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.957	0.996	14.449	13.008	13.008	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.844	-0.915	17.524	-13.874	-13.874	0.000	0.000	0.000	0.000
58	A	57	ALA	0	-0.005	-0.003	16.509	-0.927	-0.927	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.047	-0.032	17.013	-0.292	-0.292	0.000	0.000	0.000	0.000
60	A	59	SER	0	-0.029	-0.022	15.405	-0.085	-0.085	0.000	0.000	0.000	0.000
61	A	60	GLY	0	-0.007	0.004	14.304	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	61	ILE	0	-0.055	-0.020	10.662	-1.338	-1.338	0.000	0.000	0.000	0.000
63	A	62	LYS	1	0.782	0.865	8.994	21.562	21.562	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.839	0.895	8.789	27.761	27.761	0.000	0.000	0.000	0.000
67	A	66	VAL	0	-0.061	-0.040	5.886	1.150	1.150	0.000	0.000	0.000	0.000
68	A	67	TRP	0	-0.013	-0.009	6.073	-1.988	-1.988	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.012	-0.016	9.010	2.739	2.739	0.000	0.000	0.000	0.000
70	A	69	THR	0	0.019	0.001	12.233	-1.386	-1.386	0.000	0.000	0.000	0.000
71	A	70	SER	0	-0.021	-0.032	14.342	1.218	1.218	0.000	0.000	0.000	0.000
72	A	71	LYS	1	0.789	0.865	17.621	14.810	14.810	0.000	0.000	0.000	0.000
73	A	72	LEU	0	0.000	0.028	20.402	0.422	0.422	0.000	0.000	0.000	0.000
74	A	73	TRP	0	-0.044	-0.045	22.805	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	74	ASN	0	0.056	0.017	26.315	-0.356	-0.356	0.000	0.000	0.000	0.000
76	A	75	TYR	0	-0.009	0.015	29.228	-0.104	-0.104	0.000	0.000	0.000	0.000
77	A	76	ASN	0	-0.018	-0.034	26.568	0.545	0.545	0.000	0.000	0.000	0.000
78	A	77	HIS	0	0.038	0.018	27.029	-0.152	-0.152	0.000	0.000	0.000	0.000
79	A	78	ARG	1	0.838	0.916	28.544	9.111	9.111	0.000	0.000	0.000	0.000
80	A	79	PRO	0	0.041	0.005	27.307	-0.228	-0.228	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.842	-0.914	26.961	-10.281	-10.281	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.035	-0.006	28.251	-0.117	-0.117	0.000	0.000	0.000	0.000
83	A	82	VAL	0	-0.004	0.004	22.264	-0.363	-0.363	0.000	0.000	0.000	0.000
84	A	83	ARG	1	0.815	0.853	22.012	12.899	12.899	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.896	-0.930	23.169	-10.853	-10.853	0.000	0.000	0.000	0.000
86	A	85	GLN	0	0.021	0.006	22.661	0.178	0.178	0.000	0.000	0.000	0.000
87	A	86	CYS	0	-0.016	0.023	18.036	-0.494	-0.494	0.000	0.000	0.000	0.000
88	A	87	LYS	1	0.985	0.977	20.024	14.332	14.332	0.000	0.000	0.000	0.000
89	A	88	LYS	1	0.850	0.921	21.530	11.584	11.584	0.000	0.000	0.000	0.000
90	A	89	THR	0	0.007	-0.025	18.772	0.131	0.131	0.000	0.000	0.000	0.000
91	A	90	MET	0	-0.054	-0.013	15.913	-0.717	-0.717	0.000	0.000	0.000	0.000
92	A	91	SER	0	0.001	0.010	18.802	-0.196	-0.196	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.859	-0.906	21.769	-12.250	-12.250	0.000	0.000	0.000	0.000
94	A	93	LEU	0	-0.037	-0.038	17.057	0.031	0.031	0.000	0.000	0.000	0.000
95	A	94	GLN	0	-0.045	-0.031	17.659	-0.356	-0.356	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.041	-0.021	13.704	-0.810	-0.810	0.000	0.000	0.000	0.000
97	A	96	ASP	-1	-0.900	-0.949	14.100	-18.364	-18.364	0.000	0.000	0.000	0.000
98	A	97	TYR	0	-0.004	-0.010	7.318	0.054	0.054	0.000	0.000	0.000	0.000
99	A	98	LEU	0	0.010	0.017	12.257	-0.296	-0.296	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.807	-0.883	6.841	-38.513	-38.513	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.034	-0.017	9.343	-1.168	-1.168	0.000	0.000	0.000	0.000
102	A	101	PHE	0	0.053	0.022	12.344	1.060	1.060	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.022	-0.014	16.013	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	103	VAL	0	0.034	0.015	18.764	0.565	0.565	0.000	0.000	0.000	0.000
105	A	104	HIS	0	-0.040	-0.018	22.347	0.053	0.053	0.000	0.000	0.000	0.000
106	A	105	TRP	0	0.078	0.026	23.932	0.184	0.184	0.000	0.000	0.000	0.000
107	A	106	PRO	0	-0.035	0.004	27.023	-0.092	-0.092	0.000	0.000	0.000	0.000
108	A	107	LEU	0	-0.015	-0.022	28.476	0.426	0.426	0.000	0.000	0.000	0.000
109	A	108	ALA	0	0.032	0.039	30.594	-0.190	-0.190	0.000	0.000	0.000	0.000
110	A	109	PHE	0	-0.029	-0.035	32.013	0.299	0.299	0.000	0.000	0.000	0.000
111	A	110	VAL	0	0.012	0.008	33.893	-0.131	-0.131	0.000	0.000	0.000	0.000
112	A	111	ARG	1	0.825	0.909	30.286	9.950	9.950	0.000	0.000	0.000	0.000
113	A	112	ASN	0	-0.061	-0.041	35.596	-0.053	-0.053	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.872	-0.943	37.684	-7.690	-7.690	0.000	0.000	0.000	0.000
115	A	114	VAL	0	-0.038	-0.018	39.472	-0.062	-0.062	0.000	0.000	0.000	0.000
116	A	115	GLY	0	0.003	0.019	35.863	-0.114	-0.114	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.852	-0.920	34.931	-8.341	-8.341	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.045	-0.025	30.150	-0.159	-0.159	0.000	0.000	0.000	0.000
119	A	118	PHE	0	-0.003	-0.021	31.533	-0.223	-0.223	0.000	0.000	0.000	0.000
120	A	119	PRO	0	0.018	0.039	35.622	0.261	0.261	0.000	0.000	0.000	0.000
121	A	120	LYS	1	0.863	0.914	38.657	7.984	7.984	0.000	0.000	0.000	0.000
122	A	121	ASP	-1	-0.770	-0.881	41.499	-7.090	-7.090	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.007	-0.018	44.861	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.902	-0.928	46.410	-6.572	-6.572	0.000	0.000	0.000	0.000
125	A	124	GLY	0	-0.027	-0.008	43.762	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	125	ARG	1	0.814	0.900	41.201	7.065	7.065	0.000	0.000	0.000	0.000
127	A	126	ALA	0	-0.012	0.000	36.671	0.053	0.053	0.000	0.000	0.000	0.000
128	A	127	MET	0	-0.044	-0.015	38.796	0.076	0.076	0.000	0.000	0.000	0.000
129	A	128	LEU	0	0.013	0.007	35.202	-0.240	-0.240	0.000	0.000	0.000	0.000
130	A	129	GLU	-1	-0.815	-0.902	35.109	-8.596	-8.596	0.000	0.000	0.000	0.000
131	A	130	LYS	1	0.892	0.941	35.766	7.704	7.704	0.000	0.000	0.000	0.000
132	A	131	VAL	0	0.022	0.003	30.789	0.067	0.067	0.000	0.000	0.000	0.000
133	A	132	PRO	0	-0.017	0.005	31.433	-0.063	-0.063	0.000	0.000	0.000	0.000
134	A	133	LEU	0	0.036	0.012	27.314	-0.260	-0.260	0.000	0.000	0.000	0.000
135	A	134	ALA	0	0.033	0.022	26.461	-0.506	-0.506	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.879	-0.939	26.350	-10.532	-10.532	0.000	0.000	0.000	0.000
137	A	136	THR	0	-0.028	-0.032	24.863	-0.254	-0.254	0.000	0.000	0.000	0.000
138	A	137	TRP	0	-0.047	-0.014	17.747	-0.461	-0.461	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.760	0.845	20.977	13.439	13.439	0.000	0.000	0.000	0.000
140	A	139	ALA	0	0.004	-0.001	22.707	-0.344	-0.344	0.000	0.000	0.000	0.000
141	A	140	MET	0	0.002	-0.001	18.543	-0.355	-0.355	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.761	-0.866	18.074	-15.708	-15.708	0.000	0.000	0.000	0.000
143	A	142	GLN	0	-0.021	-0.021	18.153	-0.471	-0.471	0.000	0.000	0.000	0.000
144	A	143	LEU	0	0.007	0.002	17.294	-0.191	-0.191	0.000	0.000	0.000	0.000
145	A	144	VAL	0	-0.026	-0.007	12.512	-0.865	-0.865	0.000	0.000	0.000	0.000
146	A	145	GLU	-1	-0.850	-0.896	14.674	-15.648	-15.648	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.818	-0.864	17.284	-14.565	-14.565	0.000	0.000	0.000	0.000
148	A	147	GLY	0	-0.007	0.000	13.395	-0.115	-0.115	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.065	-0.020	13.156	-0.879	-0.879	0.000	0.000	0.000	0.000
150	A	149	VAL	0	0.004	-0.018	12.264	-0.338	-0.338	0.000	0.000	0.000	0.000
152	A	151	HIS	0	0.007	0.012	6.337	2.353	2.353	0.000	0.000	0.000	0.000
153	A	152	ILE	0	0.031	0.026	11.364	0.827	0.827	0.000	0.000	0.000	0.000
154	A	153	GLY	0	0.018	-0.008	14.842	-0.715	-0.715	0.000	0.000	0.000	0.000
155	A	154	VAL	0	-0.023	0.007	17.039	0.676	0.676	0.000	0.000	0.000	0.000
156	A	155	SER	0	-0.022	-0.018	20.018	-0.510	-0.510	0.000	0.000	0.000	0.000
157	A	156	ASN	0	0.029	0.020	22.643	0.624	0.624	0.000	0.000	0.000	0.000
158	A	157	TYR	0	0.074	0.037	23.940	0.477	0.477	0.000	0.000	0.000	0.000
159	A	158	THR	0	0.055	0.024	26.004	-0.252	-0.252	0.000	0.000	0.000	0.000
160	A	159	VAL	0	0.044	0.014	27.242	-0.152	-0.152	0.000	0.000	0.000	0.000
161	A	160	PRO	0	0.033	0.017	27.955	-0.216	-0.216	0.000	0.000	0.000	0.000
162	A	161	LEU	0	0.012	0.011	27.632	-0.073	-0.073	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.033	-0.019	22.053	-0.346	-0.346	0.000	0.000	0.000	0.000
164	A	163	ALA	0	-0.001	-0.005	24.602	-0.323	-0.323	0.000	0.000	0.000	0.000
165	A	164	ASP	-1	-0.913	-0.959	26.978	-10.536	-10.536	0.000	0.000	0.000	0.000
166	A	165	LEU	0	0.008	0.012	21.380	-0.140	-0.140	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.031	-0.031	20.441	-0.464	-0.464	0.000	0.000	0.000	0.000
168	A	167	ASN	0	-0.037	-0.013	23.464	-0.314	-0.314	0.000	0.000	0.000	0.000
169	A	168	TYR	0	-0.037	-0.012	25.233	0.044	0.044	0.000	0.000	0.000	0.000
170	A	169	ALA	0	-0.027	0.010	20.263	-0.110	-0.110	0.000	0.000	0.000	0.000
171	A	170	LYS	1	0.903	0.956	20.561	12.588	12.588	0.000	0.000	0.000	0.000
172	A	171	ILE	0	-0.034	-0.020	14.397	-0.646	-0.646	0.000	0.000	0.000	0.000
173	A	172	LYS	1	0.888	0.929	15.933	15.840	15.840	0.000	0.000	0.000	0.000
174	A	173	PRO	0	0.000	0.007	15.315	-1.121	-1.121	0.000	0.000	0.000	0.000
175	A	174	LEU	0	0.000	0.008	9.853	0.120	0.120	0.000	0.000	0.000	0.000
176	A	175	VAL	0	-0.020	-0.025	13.521	-0.232	-0.232	0.000	0.000	0.000	0.000
177	A	176	ASN	0	0.025	0.005	16.141	0.585	0.585	0.000	0.000	0.000	0.000
178	A	177	GLN	0	-0.039	-0.037	17.724	0.571	0.571	0.000	0.000	0.000	0.000
179	A	178	ILE	0	-0.006	-0.001	20.509	0.751	0.751	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.708	-0.819	24.030	-10.671	-10.671	0.000	0.000	0.000	0.000
181	A	180	ILE	0	-0.028	0.000	22.688	0.221	0.221	0.000	0.000	0.000	0.000
182	A	181	HIS	0	-0.042	-0.037	26.263	-0.259	-0.259	0.000	0.000	0.000	0.000
183	A	182	PRO	0	0.031	0.011	28.667	0.172	0.172	0.000	0.000	0.000	0.000
184	A	183	TRP	0	0.042	0.012	31.158	0.160	0.160	0.000	0.000	0.000	0.000
185	A	184	HIS	0	-0.022	-0.011	29.279	0.543	0.543	0.000	0.000	0.000	0.000
186	A	185	PRO	0	-0.004	-0.005	29.035	-0.419	-0.419	0.000	0.000	0.000	0.000
187	A	186	ASN	0	-0.018	-0.014	27.113	-0.166	-0.166	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.770	-0.885	27.670	-11.042	-11.042	0.000	0.000	0.000	0.000
189	A	188	ALA	0	0.018	0.007	27.352	-0.340	-0.340	0.000	0.000	0.000	0.000
190	A	189	THR	0	0.017	0.005	25.226	-0.101	-0.101	0.000	0.000	0.000	0.000
191	A	190	VAL	0	-0.001	0.011	22.133	-0.510	-0.510	0.000	0.000	0.000	0.000
192	A	191	LYS	1	0.842	0.904	22.679	11.274	11.274	0.000	0.000	0.000	0.000
193	A	192	PHE	0	0.040	0.028	23.833	-0.314	-0.314	0.000	0.000	0.000	0.000
194	A	193	CYS	0	-0.059	-0.026	20.122	-0.151	-0.151	0.000	0.000	0.000	0.000
195	A	194	LEU	0	0.008	0.003	17.886	-0.540	-0.540	0.000	0.000	0.000	0.000
196	A	195	ASP	-1	-0.848	-0.913	19.824	-12.890	-12.890	0.000	0.000	0.000	0.000
197	A	196	ASN	0	-0.084	-0.049	21.409	0.291	0.291	0.000	0.000	0.000	0.000
198	A	197	GLY	0	-0.010	0.001	17.223	-0.313	-0.313	0.000	0.000	0.000	0.000
199	A	198	ILE	0	-0.062	-0.015	15.693	-1.312	-1.312	0.000	0.000	0.000	0.000
200	A	199	GLY	0	0.034	0.003	14.874	0.330	0.330	0.000	0.000	0.000	0.000
201	A	200	VAL	0	-0.022	-0.024	15.873	1.042	1.042	0.000	0.000	0.000	0.000
202	A	201	THR	0	-0.030	-0.015	16.092	-1.051	-1.051	0.000	0.000	0.000	0.000
203	A	202	ALA	0	0.033	0.018	18.517	0.708	0.708	0.000	0.000	0.000	0.000
204	A	203	TYR	0	0.030	-0.017	21.696	-0.161	-0.161	0.000	0.000	0.000	0.000
205	A	204	SER	0	-0.011	-0.008	23.366	0.619	0.619	0.000	0.000	0.000	0.000
206	A	205	PRO	0	0.009	0.025	22.217	0.530	0.530	0.000	0.000	0.000	0.000
207	A	206	MET	0	-0.023	-0.016	25.195	0.230	0.230	0.000	0.000	0.000	0.000
208	A	207	GLY	0	0.025	0.003	27.938	0.402	0.402	0.000	0.000	0.000	0.000
209	A	208	GLY	0	-0.029	-0.010	29.019	0.179	0.179	0.000	0.000	0.000	0.000
210	A	209	SER	0	-0.048	-0.033	29.901	0.272	0.272	0.000	0.000	0.000	0.000
211	A	210	TYR	0	0.013	0.001	29.460	-0.117	-0.117	0.000	0.000	0.000	0.000
212	A	211	ALA	0	0.014	0.002	35.279	0.163	0.163	0.000	0.000	0.000	0.000
213	A	212	ASP	-1	-0.803	-0.919	36.825	-8.782	-8.782	0.000	0.000	0.000	0.000
214	A	213	PRO	0	-0.013	0.017	36.887	0.213	0.213	0.000	0.000	0.000	0.000
215	A	214	ARG	1	0.799	0.878	38.071	8.239	8.239	0.000	0.000	0.000	0.000
216	A	215	ASP	-1	-0.773	-0.855	40.399	-7.611	-7.611	0.000	0.000	0.000	0.000
217	A	216	PRO	0	0.028	0.010	42.154	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	217	SER	0	0.024	0.005	41.604	-0.073	-0.073	0.000	0.000	0.000	0.000
219	A	218	GLY	0	-0.003	0.009	42.530	-0.069	-0.069	0.000	0.000	0.000	0.000
220	A	219	THR	0	-0.125	-0.076	41.487	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	220	GLN	0	0.053	0.039	34.319	-0.266	-0.266	0.000	0.000	0.000	0.000
222	A	221	LYS	1	0.799	0.891	37.504	7.915	7.915	0.000	0.000	0.000	0.000
223	A	222	ASN	0	-0.009	-0.019	32.369	-0.093	-0.093	0.000	0.000	0.000	0.000
224	A	223	VAL	0	0.007	0.015	33.531	0.189	0.189	0.000	0.000	0.000	0.000
225	A	224	ILE	0	0.007	0.001	30.392	0.248	0.248	0.000	0.000	0.000	0.000
226	A	225	LEU	0	-0.058	-0.025	34.343	0.059	0.059	0.000	0.000	0.000	0.000
227	A	226	GLU	0	-0.030	-0.014	36.911	0.203	0.203	0.000	0.000	0.000	0.000
228	A	227	CYS	-1	-0.840	-0.832	36.175	-8.573	-8.573	0.000	0.000	0.000	0.000
229	A	228	LYS	1	0.970	0.959	38.275	7.327	7.327	0.000	0.000	0.000	0.000
230	A	229	THR	0	-0.011	-0.019	36.294	0.125	0.125	0.000	0.000	0.000	0.000
231	A	230	LEU	0	0.018	-0.034	31.216	-0.104	-0.104	0.000	0.000	0.000	0.000
232	A	231	LYS	1	0.777	0.872	34.342	8.042	8.042	0.000	0.000	0.000	0.000
233	A	232	ALA	0	0.030	0.020	36.735	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	233	ILE	0	0.001	-0.003	32.388	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	234	ALA	0	-0.021	-0.009	32.782	-0.164	-0.164	0.000	0.000	0.000	0.000
236	A	235	ASP	-1	-0.794	-0.876	33.731	-8.272	-8.272	0.000	0.000	0.000	0.000
237	A	236	ALA	0	-0.044	-0.023	36.712	0.051	0.051	0.000	0.000	0.000	0.000
238	A	237	LYS	1	0.816	0.908	31.201	9.829	9.829	0.000	0.000	0.000	0.000
239	A	238	GLY	0	-0.007	0.020	32.194	-0.245	-0.245	0.000	0.000	0.000	0.000
240	A	239	THR	0	-0.002	-0.002	28.276	-0.255	-0.255	0.000	0.000	0.000	0.000
241	A	240	SER	0	0.036	0.020	28.343	0.262	0.262	0.000	0.000	0.000	0.000
242	A	241	PRO	0	0.038	0.007	30.145	-0.220	-0.220	0.000	0.000	0.000	0.000
243	A	242	HIS	0	0.020	-0.013	27.426	-0.199	-0.199	0.000	0.000	0.000	0.000
244	A	243	CYS	0	0.001	0.009	25.538	-0.536	-0.536	0.000	0.000	0.000	0.000
245	A	244	VAL	0	0.022	0.031	25.998	-0.384	-0.384	0.000	0.000	0.000	0.000
246	A	245	ALA	0	0.025	0.004	27.721	-0.172	-0.172	0.000	0.000	0.000	0.000
247	A	246	LEU	0	-0.025	-0.027	21.791	-0.325	-0.325	0.000	0.000	0.000	0.000
248	A	247	ALA	0	0.040	0.024	22.767	-0.612	-0.612	0.000	0.000	0.000	0.000
249	A	248	TRP	0	-0.009	-0.023	24.141	-0.383	-0.383	0.000	0.000	0.000	0.000
250	A	249	HIS	0	-0.016	0.001	22.225	-0.495	-0.495	0.000	0.000	0.000	0.000
251	A	250	VAL	0	-0.034	-0.013	18.689	-0.379	-0.379	0.000	0.000	0.000	0.000
252	A	251	LYS	1	0.878	0.937	20.723	10.755	10.755	0.000	0.000	0.000	0.000
253	A	252	LYS	1	0.806	0.912	23.397	11.311	11.311	0.000	0.000	0.000	0.000
254	A	253	TRP	0	0.020	0.012	21.218	0.068	0.068	0.000	0.000	0.000	0.000
255	A	254	ASN	0	-0.007	0.006	19.012	-1.608	-1.608	0.000	0.000	0.000	0.000
256	A	255	THR	0	0.037	0.009	16.117	-0.690	-0.690	0.000	0.000	0.000	0.000
257	A	256	SER	0	-0.013	-0.016	11.140	0.619	0.619	0.000	0.000	0.000	0.000
258	A	257	MET	0	-0.032	0.004	12.619	-1.164	-1.164	0.000	0.000	0.000	0.000
259	A	258	TYR	0	0.003	-0.004	14.103	0.852	0.852	0.000	0.000	0.000	0.000
260	A	259	SER	0	0.006	0.013	14.423	0.196	0.196	0.000	0.000	0.000	0.000
261	A	260	VAL	0	-0.011	0.000	16.699	1.073	1.073	0.000	0.000	0.000	0.000
262	A	261	ILE	0	0.014	0.014	17.085	-0.788	-0.788	0.000	0.000	0.000	0.000
263	A	262	PRO	0	-0.025	-0.010	19.435	0.882	0.882	0.000	0.000	0.000	0.000
264	A	263	LYS	1	0.911	0.978	21.372	10.727	10.727	0.000	0.000	0.000	0.000
265	A	264	SER	0	-0.026	-0.026	23.909	0.690	0.690	0.000	0.000	0.000	0.000
266	A	265	GLN	0	0.087	0.037	24.664	-0.560	-0.560	0.000	0.000	0.000	0.000
267	A	266	THR	0	-0.028	-0.011	27.056	0.301	0.301	0.000	0.000	0.000	0.000
268	A	267	PRO	0	0.091	0.031	25.468	-0.147	-0.147	0.000	0.000	0.000	0.000
269	A	268	ALA	0	0.113	0.057	25.467	-0.321	-0.321	0.000	0.000	0.000	0.000
270	A	269	ARG	1	0.890	0.942	27.105	9.773	9.773	0.000	0.000	0.000	0.000
271	A	270	ILE	0	-0.053	0.002	20.990	-0.189	-0.189	0.000	0.000	0.000	0.000
272	A	271	GLU	-1	-0.863	-0.928	22.062	-12.342	-12.342	0.000	0.000	0.000	0.000
273	A	272	ALA	0	-0.019	-0.011	23.158	-0.237	-0.237	0.000	0.000	0.000	0.000
274	A	273	ASN	0	0.001	-0.025	23.030	0.228	0.228	0.000	0.000	0.000	0.000
275	A	274	PHE	0	0.034	0.030	14.846	-0.319	-0.319	0.000	0.000	0.000	0.000
276	A	275	LYS	1	0.875	0.921	20.025	12.248	12.248	0.000	0.000	0.000	0.000
277	A	276	CYS	0	-0.041	-0.026	21.114	0.144	0.144	0.000	0.000	0.000	0.000
278	A	277	THR	0	-0.028	-0.019	17.236	0.220	0.220	0.000	0.000	0.000	0.000
279	A	278	GLU	-1	-0.845	-0.901	20.542	-13.061	-13.061	0.000	0.000	0.000	0.000
280	A	279	VAL	0	-0.060	-0.020	23.391	0.579	0.579	0.000	0.000	0.000	0.000
281	A	280	GLN	0	0.014	0.013	25.230	-0.074	-0.074	0.000	0.000	0.000	0.000
282	A	281	LEU	0	-0.048	-0.020	27.103	0.488	0.488	0.000	0.000	0.000	0.000
283	A	282	SER	0	-0.004	-0.023	28.966	-0.174	-0.174	0.000	0.000	0.000	0.000
284	A	283	ASP	-1	-0.821	-0.929	30.809	-10.461	-10.461	0.000	0.000	0.000	0.000
285	A	284	ASP	-1	-0.830	-0.907	32.844	-8.436	-8.436	0.000	0.000	0.000	0.000
286	A	285	ASP	-1	-0.827	-0.904	31.884	-9.512	-9.512	0.000	0.000	0.000	0.000
287	A	286	MET	0	-0.065	-0.023	27.014	-0.174	-0.174	0.000	0.000	0.000	0.000
288	A	287	ASP	-1	-0.898	-0.938	31.767	-9.216	-9.216	0.000	0.000	0.000	0.000
289	A	288	ALA	0	-0.041	-0.023	35.143	0.131	0.131	0.000	0.000	0.000	0.000
290	A	289	ILE	0	0.002	-0.020	30.602	0.081	0.081	0.000	0.000	0.000	0.000
291	A	290	ASN	0	0.012	0.000	30.748	-0.260	-0.260	0.000	0.000	0.000	0.000
292	A	291	ASN	0	0.031	0.009	33.821	0.075	0.075	0.000	0.000	0.000	0.000
293	A	292	ILE	0	-0.021	0.003	34.039	0.241	0.241	0.000	0.000	0.000	0.000
294	A	293	HIS	1	0.844	0.898	34.739	9.475	9.475	0.000	0.000	0.000	0.000
295	A	294	LEU	0	-0.054	-0.012	36.865	0.087	0.087	0.000	0.000	0.000	0.000
296	A	295	ASN	0	-0.052	-0.018	39.881	0.386	0.386	0.000	0.000	0.000	0.000
297	A	296	LYS	0	-0.003	0.020	38.731	0.154	0.154	0.000	0.000	0.000	0.000
298	A	297	ARG	0	0.072	0.055	32.648	-0.243	-0.243	0.000	0.000	0.000	0.000
299	A	298	ILE	0	-0.046	-0.028	35.952	0.235	0.235	0.000	0.000	0.000	0.000
300	A	299	ARG	1	0.941	0.996	30.056	9.738	9.738	0.000	0.000	0.000	0.000
301	A	300	PHE	0	-0.040	-0.052	32.468	0.353	0.353	0.000	0.000	0.000	0.000
302	A	301	CYS	0	-0.075	-0.023	28.559	0.221	0.221	0.000	0.000	0.000	0.000
303	A	302	ASP	-1	-0.765	-0.914	31.818	-9.148	-9.148	0.000	0.000	0.000	0.000
304	A	303	PRO	0	-0.025	0.002	32.701	0.216	0.216	0.000	0.000	0.000	0.000
305	A	304	ALA	0	0.056	0.024	35.344	0.245	0.245	0.000	0.000	0.000	0.000
306	A	305	ILE	0	-0.038	-0.016	37.718	0.280	0.280	0.000	0.000	0.000	0.000
307	A	306	PHE	0	-0.012	-0.002	32.263	0.201	0.201	0.000	0.000	0.000	0.000
308	A	307	TRP	0	-0.030	-0.028	30.472	0.016	0.016	0.000	0.000	0.000	0.000
309	A	308	LYS	1	0.911	0.964	38.162	7.189	7.189	0.000	0.000	0.000	0.000
310	A	309	VAL	0	-0.001	-0.015	36.303	0.171	0.171	0.000	0.000	0.000	0.000
311	A	310	PRO	0	0.009	0.007	36.907	-0.229	-0.229	0.000	0.000	0.000	0.000
312	A	311	LEU	0	-0.038	-0.018	30.038	-0.046	-0.046	0.000	0.000	0.000	0.000
313	A	312	PHE	0	-0.118	-0.079	29.419	-0.366	-0.366	0.000	0.000	0.000	0.000
314	A	313	ASP	-2	-1.836	-1.892	34.489	-16.755	-16.755	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)