FMO DATABASE

FMODB ID: 977J2

Calculation Name: 4DQX-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 4DQX

Chain ID: B

ChEMBL ID:

UniProt ID: Q8KL31

Base Structure: X-ray

Registration Date: 2025-10-04

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	253
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3029612.704792
FMO2-HF: Nuclear repulsion	2934722.178589
FMO2-HF: Total energy	-94890.526203
FMO2-MP2: Total energy	-95163.34678

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:23:MET)

Summations of interaction energy for fragment #1(A:23: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.
31.346	36.169	17.308	-8.116	-14.018	-0.111

Interaction energy analysis for fragmet #1(A:23:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.769 / q_NPA : 0.889

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	25	LEU	0	0.007	0.005	3.248	10.426	12.990	-0.003	-1.157	-1.404	-0.003
4	A	26	ASN	0	0.006	0.008	2.350	5.400	7.271	0.870	-0.671	-2.071	-0.005
5	A	27	GLN	0	-0.036	-0.014	4.074	6.790	7.039	0.002	-0.053	-0.198	0.000
27	A	49	LYS	1	0.953	0.979	5.015	31.481	31.710	-0.001	-0.033	-0.195	0.000
28	A	50	ASN	0	-0.018	-0.006	1.908	-48.598	-46.314	9.103	-5.680	-5.708	-0.070
29	A	51	GLY	0	0.050	-0.007	2.322	-11.443	-11.915	7.191	-2.635	-4.085	-0.032
30	A	52	ALA	0	-0.009	0.023	3.006	6.343	4.392	0.147	2.113	-0.309	-0.001
52	A	74	LYS	1	0.834	0.924	4.625	32.663	32.712	-0.001	0.000	-0.048	0.000
6	A	28	ARG	1	0.839	0.902	6.900	35.467	35.467	0.000	0.000	0.000	0.000
7	A	29	VAL	0	0.007	0.011	9.289	-0.938	-0.938	0.000	0.000	0.000	0.000
8	A	30	CYS	0	-0.045	-0.021	9.994	0.085	0.085	0.000	0.000	0.000	0.000
9	A	31	ILE	0	0.026	0.008	12.696	0.390	0.390	0.000	0.000	0.000	0.000
10	A	32	VAL	0	-0.007	-0.001	13.613	-0.400	-0.400	0.000	0.000	0.000	0.000
11	A	33	THR	0	0.036	0.007	16.641	0.641	0.641	0.000	0.000	0.000	0.000
12	A	34	GLY	0	0.007	-0.003	20.185	-0.142	-0.142	0.000	0.000	0.000	0.000
13	A	35	GLY	0	-0.006	-0.002	18.023	-0.290	-0.290	0.000	0.000	0.000	0.000
14	A	36	GLY	0	0.030	0.008	18.482	-0.491	-0.491	0.000	0.000	0.000	0.000
15	A	37	SER	0	-0.069	-0.042	21.062	0.455	0.455	0.000	0.000	0.000	0.000
16	A	38	GLY	0	0.030	0.013	20.427	-0.412	-0.412	0.000	0.000	0.000	0.000
17	A	39	ILE	0	0.051	0.019	17.051	-0.632	-0.632	0.000	0.000	0.000	0.000
18	A	40	GLY	0	0.048	0.045	16.288	-1.373	-1.373	0.000	0.000	0.000	0.000
19	A	41	ARG	1	0.868	0.932	15.808	15.715	15.715	0.000	0.000	0.000	0.000
20	A	42	ALA	0	0.076	0.039	14.491	-1.211	-1.211	0.000	0.000	0.000	0.000
21	A	43	THR	0	-0.036	-0.047	12.049	-2.254	-2.254	0.000	0.000	0.000	0.000
22	A	44	ALA	0	-0.005	0.000	10.977	-2.430	-2.430	0.000	0.000	0.000	0.000
23	A	45	GLU	-1	-0.791	-0.898	10.696	-21.371	-21.371	0.000	0.000	0.000	0.000
24	A	46	LEU	0	-0.038	-0.010	7.098	-3.246	-3.246	0.000	0.000	0.000	0.000
25	A	47	PHE	0	0.015	-0.013	6.606	-6.790	-6.790	0.000	0.000	0.000	0.000
26	A	48	ALA	0	0.015	0.022	5.908	-4.920	-4.920	0.000	0.000	0.000	0.000
31	A	53	TYR	0	-0.060	-0.039	6.794	0.850	0.850	0.000	0.000	0.000	0.000
32	A	54	VAL	0	-0.015	-0.007	9.404	0.006	0.006	0.000	0.000	0.000	0.000
33	A	55	VAL	0	-0.001	-0.003	12.024	1.119	1.119	0.000	0.000	0.000	0.000
34	A	56	VAL	0	0.010	0.012	15.232	-0.092	-0.092	0.000	0.000	0.000	0.000
35	A	57	ALA	0	0.033	0.015	17.469	0.927	0.927	0.000	0.000	0.000	0.000
36	A	58	ASP	-1	-0.811	-0.917	20.880	-13.215	-13.215	0.000	0.000	0.000	0.000
37	A	59	VAL	0	0.012	0.019	23.680	0.338	0.338	0.000	0.000	0.000	0.000
38	A	60	ASN	0	-0.027	-0.023	26.536	0.200	0.200	0.000	0.000	0.000	0.000
39	A	61	GLU	-1	-0.874	-0.952	25.230	-11.375	-11.375	0.000	0.000	0.000	0.000
40	A	62	ASP	-1	-0.869	-0.932	24.224	-11.010	-11.010	0.000	0.000	0.000	0.000
41	A	63	ALA	0	-0.078	-0.041	23.537	-0.375	-0.375	0.000	0.000	0.000	0.000
42	A	64	ALA	0	0.007	0.005	20.544	-0.692	-0.692	0.000	0.000	0.000	0.000
43	A	65	VAL	0	-0.004	-0.011	19.354	-0.786	-0.786	0.000	0.000	0.000	0.000
44	A	66	ARG	1	0.919	0.977	19.638	11.832	11.832	0.000	0.000	0.000	0.000
45	A	67	VAL	0	0.006	0.011	15.884	-0.326	-0.326	0.000	0.000	0.000	0.000
46	A	68	ALA	0	-0.027	-0.015	15.196	-1.058	-1.058	0.000	0.000	0.000	0.000
47	A	69	ASN	0	-0.036	-0.033	14.973	-0.804	-0.804	0.000	0.000	0.000	0.000
48	A	70	GLU	-1	-0.957	-0.962	15.220	-17.836	-17.836	0.000	0.000	0.000	0.000
49	A	71	ILE	0	-0.033	-0.009	9.764	-1.114	-1.114	0.000	0.000	0.000	0.000
50	A	72	GLY	0	0.037	0.033	10.758	-1.014	-1.014	0.000	0.000	0.000	0.000
51	A	73	SER	0	-0.017	-0.028	11.754	-0.692	-0.692	0.000	0.000	0.000	0.000
53	A	75	ALA	0	0.015	0.008	9.726	-0.825	-0.825	0.000	0.000	0.000	0.000
54	A	76	PHE	0	-0.066	-0.028	12.730	0.929	0.929	0.000	0.000	0.000	0.000
55	A	77	GLY	0	0.047	0.036	16.458	-0.467	-0.467	0.000	0.000	0.000	0.000
56	A	78	VAL	0	-0.059	-0.040	19.382	0.507	0.507	0.000	0.000	0.000	0.000
57	A	79	ARG	1	0.899	0.935	22.303	10.169	10.169	0.000	0.000	0.000	0.000
58	A	80	VAL	0	-0.046	-0.044	23.689	0.191	0.191	0.000	0.000	0.000	0.000
59	A	81	ASP	-1	-0.782	-0.833	26.771	-10.108	-10.108	0.000	0.000	0.000	0.000
60	A	82	VAL	0	0.031	0.000	24.643	0.164	0.164	0.000	0.000	0.000	0.000
61	A	83	SER	0	-0.053	-0.042	27.745	0.184	0.184	0.000	0.000	0.000	0.000
62	A	84	SER	0	-0.020	-0.015	30.927	0.435	0.435	0.000	0.000	0.000	0.000
63	A	85	ALA	0	0.035	0.003	30.406	-0.318	-0.318	0.000	0.000	0.000	0.000
64	A	86	LYS	1	1.035	1.017	30.329	8.996	8.996	0.000	0.000	0.000	0.000
65	A	87	ASP	-1	-0.802	-0.871	28.226	-10.384	-10.384	0.000	0.000	0.000	0.000
66	A	88	ALA	0	0.012	-0.001	25.937	-0.439	-0.439	0.000	0.000	0.000	0.000
67	A	89	GLU	-1	-0.868	-0.934	25.576	-10.558	-10.558	0.000	0.000	0.000	0.000
68	A	90	SER	0	0.012	0.010	26.057	-0.397	-0.397	0.000	0.000	0.000	0.000
69	A	91	MET	0	-0.025	-0.004	21.495	-0.406	-0.406	0.000	0.000	0.000	0.000
70	A	92	VAL	0	0.009	0.017	21.596	-0.738	-0.738	0.000	0.000	0.000	0.000
71	A	93	GLU	-1	-0.892	-0.935	22.092	-11.002	-11.002	0.000	0.000	0.000	0.000
72	A	94	LYS	1	0.902	0.951	21.377	11.342	11.342	0.000	0.000	0.000	0.000
73	A	95	THR	0	-0.022	-0.028	16.686	-0.639	-0.639	0.000	0.000	0.000	0.000
74	A	96	THR	0	-0.065	-0.048	18.015	-0.413	-0.413	0.000	0.000	0.000	0.000
75	A	97	ALA	0	0.007	0.005	20.292	-0.114	-0.114	0.000	0.000	0.000	0.000
76	A	98	LYS	1	0.882	0.969	14.632	16.137	16.137	0.000	0.000	0.000	0.000
77	A	99	TRP	0	0.018	-0.018	12.267	-0.477	-0.477	0.000	0.000	0.000	0.000
78	A	100	GLY	0	-0.003	0.010	15.721	-0.629	-0.629	0.000	0.000	0.000	0.000
79	A	101	ARG	1	0.781	0.862	12.849	20.468	20.468	0.000	0.000	0.000	0.000
80	A	102	VAL	0	0.001	-0.016	15.860	-0.175	-0.175	0.000	0.000	0.000	0.000
81	A	103	ASP	-1	-0.799	-0.853	12.158	-22.412	-22.412	0.000	0.000	0.000	0.000
82	A	104	VAL	0	-0.002	-0.018	10.726	-0.219	-0.219	0.000	0.000	0.000	0.000
83	A	105	LEU	0	-0.019	0.003	14.044	0.556	0.556	0.000	0.000	0.000	0.000
84	A	106	VAL	0	0.031	0.017	13.930	0.176	0.176	0.000	0.000	0.000	0.000
85	A	107	ASN	0	-0.018	-0.018	16.902	0.636	0.636	0.000	0.000	0.000	0.000
86	A	108	ASN	0	-0.017	-0.029	19.055	0.184	0.184	0.000	0.000	0.000	0.000
87	A	109	ALA	0	-0.007	0.012	21.105	0.442	0.442	0.000	0.000	0.000	0.000
88	A	110	GLY	0	0.005	-0.010	24.106	0.181	0.181	0.000	0.000	0.000	0.000
89	A	111	PHE	0	-0.049	-0.013	27.188	-0.135	-0.135	0.000	0.000	0.000	0.000
90	A	112	GLY	0	0.042	0.012	29.813	0.033	0.033	0.000	0.000	0.000	0.000
91	A	113	THR	0	-0.016	-0.004	32.326	0.036	0.036	0.000	0.000	0.000	0.000
92	A	114	THR	0	-0.008	0.000	35.970	-0.097	-0.097	0.000	0.000	0.000	0.000
93	A	115	GLY	0	0.069	0.035	38.625	0.114	0.114	0.000	0.000	0.000	0.000
94	A	116	ASN	0	-0.006	-0.018	40.572	-0.126	-0.126	0.000	0.000	0.000	0.000
95	A	117	VAL	0	0.032	0.002	42.947	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	118	VAL	0	0.001	0.021	44.721	0.083	0.083	0.000	0.000	0.000	0.000
97	A	119	THR	0	-0.010	-0.006	44.654	0.035	0.035	0.000	0.000	0.000	0.000
98	A	120	ILE	0	-0.073	-0.023	39.298	-0.081	-0.081	0.000	0.000	0.000	0.000
99	A	121	PRO	0	0.034	0.021	42.429	0.060	0.060	0.000	0.000	0.000	0.000
100	A	122	GLU	-1	-0.872	-0.926	42.636	-7.058	-7.058	0.000	0.000	0.000	0.000
101	A	123	GLU	-1	-0.834	-0.933	42.153	-7.300	-7.300	0.000	0.000	0.000	0.000
102	A	124	THR	0	-0.073	-0.045	38.451	-0.285	-0.285	0.000	0.000	0.000	0.000
103	A	125	TRP	0	0.012	0.000	37.878	-0.348	-0.348	0.000	0.000	0.000	0.000
104	A	126	ASP	-1	-0.824	-0.913	37.516	-8.102	-8.102	0.000	0.000	0.000	0.000
105	A	127	ARG	1	0.810	0.903	32.983	9.054	9.054	0.000	0.000	0.000	0.000
106	A	128	ILE	0	0.011	-0.002	32.928	-0.351	-0.351	0.000	0.000	0.000	0.000
107	A	129	MET	0	0.000	-0.002	32.576	-0.474	-0.474	0.000	0.000	0.000	0.000
108	A	130	SER	0	-0.062	-0.049	32.903	-0.242	-0.242	0.000	0.000	0.000	0.000
109	A	131	VAL	0	-0.043	-0.022	28.356	-0.235	-0.235	0.000	0.000	0.000	0.000
110	A	132	ASN	0	-0.010	-0.014	28.133	-0.525	-0.525	0.000	0.000	0.000	0.000
111	A	133	VAL	0	-0.012	0.001	27.942	-0.349	-0.349	0.000	0.000	0.000	0.000
112	A	134	LYS	1	0.896	0.948	29.419	8.924	8.924	0.000	0.000	0.000	0.000
113	A	135	GLY	0	0.082	0.041	27.792	-0.052	-0.052	0.000	0.000	0.000	0.000
114	A	136	ILE	0	0.027	0.025	24.250	-0.350	-0.350	0.000	0.000	0.000	0.000
115	A	137	PHE	0	0.019	0.016	25.793	-0.208	-0.208	0.000	0.000	0.000	0.000
116	A	138	LEU	0	-0.040	-0.014	28.326	0.050	0.050	0.000	0.000	0.000	0.000
117	A	139	CYS	0	0.003	-0.002	22.761	-0.087	-0.087	0.000	0.000	0.000	0.000
118	A	140	SER	0	0.007	-0.025	23.334	-0.567	-0.567	0.000	0.000	0.000	0.000
119	A	141	LYS	1	0.833	0.942	24.353	9.960	9.960	0.000	0.000	0.000	0.000
120	A	142	TYR	0	-0.005	-0.001	25.572	0.169	0.169	0.000	0.000	0.000	0.000
121	A	143	VAL	0	0.041	0.024	19.372	-0.141	-0.141	0.000	0.000	0.000	0.000
122	A	144	ILE	0	0.003	0.007	22.032	-0.293	-0.293	0.000	0.000	0.000	0.000
123	A	145	PRO	0	-0.063	-0.039	23.761	-0.121	-0.121	0.000	0.000	0.000	0.000
124	A	146	VAL	0	0.027	0.028	20.130	0.164	0.164	0.000	0.000	0.000	0.000
125	A	147	MET	0	0.022	0.032	16.663	0.109	0.109	0.000	0.000	0.000	0.000
126	A	148	ARG	1	0.805	0.876	20.592	11.294	11.294	0.000	0.000	0.000	0.000
127	A	149	ARG	1	0.848	0.930	22.724	12.248	12.248	0.000	0.000	0.000	0.000
128	A	150	ASN	0	0.029	0.011	17.129	0.390	0.390	0.000	0.000	0.000	0.000
129	A	151	GLY	0	-0.006	0.002	17.396	-1.034	-1.034	0.000	0.000	0.000	0.000
130	A	152	GLY	0	0.005	0.015	18.227	-0.415	-0.415	0.000	0.000	0.000	0.000
131	A	153	GLY	0	0.016	-0.015	15.502	-0.445	-0.445	0.000	0.000	0.000	0.000
132	A	154	SER	0	-0.098	-0.047	14.079	1.055	1.055	0.000	0.000	0.000	0.000
133	A	155	ILE	0	0.009	-0.001	15.798	-0.413	-0.413	0.000	0.000	0.000	0.000
134	A	156	ILE	0	-0.010	-0.007	14.125	0.171	0.171	0.000	0.000	0.000	0.000
135	A	157	ASN	0	0.024	-0.003	17.885	-0.085	-0.085	0.000	0.000	0.000	0.000
136	A	158	THR	0	0.034	0.021	20.462	-0.510	-0.510	0.000	0.000	0.000	0.000
137	A	159	THR	0	-0.001	-0.007	21.800	0.809	0.809	0.000	0.000	0.000	0.000
138	A	160	SER	0	-0.005	-0.013	24.600	0.050	0.050	0.000	0.000	0.000	0.000
139	A	161	TYR	0	0.067	0.032	25.967	0.129	0.129	0.000	0.000	0.000	0.000
140	A	162	THR	0	-0.006	-0.011	27.470	0.386	0.386	0.000	0.000	0.000	0.000
141	A	163	ALA	0	-0.036	-0.017	28.820	0.347	0.347	0.000	0.000	0.000	0.000
142	A	164	THR	0	-0.082	-0.040	29.981	0.043	0.043	0.000	0.000	0.000	0.000
143	A	165	SER	0	0.002	0.018	31.271	0.393	0.393	0.000	0.000	0.000	0.000
144	A	166	ALA	0	-0.008	0.003	32.818	-0.155	-0.155	0.000	0.000	0.000	0.000
145	A	167	ILE	0	-0.001	-0.001	32.613	0.104	0.104	0.000	0.000	0.000	0.000
146	A	168	ALA	0	0.027	0.005	36.068	0.065	0.065	0.000	0.000	0.000	0.000
147	A	169	ASP	-1	-0.865	-0.944	38.188	-7.900	-7.900	0.000	0.000	0.000	0.000
148	A	170	ARG	1	0.914	0.965	34.344	8.476	8.476	0.000	0.000	0.000	0.000
149	A	171	THR	0	0.005	-0.012	35.748	-0.224	-0.224	0.000	0.000	0.000	0.000
150	A	172	ALA	0	0.064	0.038	37.067	-0.095	-0.095	0.000	0.000	0.000	0.000
151	A	173	TYR	0	-0.029	-0.004	27.960	-0.315	-0.315	0.000	0.000	0.000	0.000
152	A	174	VAL	0	0.023	0.019	32.221	-0.309	-0.309	0.000	0.000	0.000	0.000
153	A	175	ALA	0	0.016	0.015	33.176	-0.186	-0.186	0.000	0.000	0.000	0.000
154	A	176	SER	0	-0.008	-0.023	31.371	-0.264	-0.264	0.000	0.000	0.000	0.000
155	A	177	LYS	1	0.858	0.942	25.521	11.711	11.711	0.000	0.000	0.000	0.000
156	A	178	GLY	0	0.047	0.024	29.275	-0.284	-0.284	0.000	0.000	0.000	0.000
157	A	179	ALA	0	-0.009	0.002	31.574	-0.066	-0.066	0.000	0.000	0.000	0.000
158	A	180	ILE	0	0.006	0.002	25.218	-0.178	-0.178	0.000	0.000	0.000	0.000
159	A	181	SER	0	0.023	0.016	26.472	-0.542	-0.542	0.000	0.000	0.000	0.000
160	A	182	SER	0	-0.028	-0.009	27.550	-0.122	-0.122	0.000	0.000	0.000	0.000
161	A	183	LEU	0	-0.001	0.004	27.558	0.023	0.023	0.000	0.000	0.000	0.000
162	A	184	THR	0	0.004	-0.008	22.843	-0.321	-0.321	0.000	0.000	0.000	0.000
163	A	185	ARG	1	0.930	0.970	25.339	10.608	10.608	0.000	0.000	0.000	0.000
164	A	186	ALA	0	0.022	0.018	27.511	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	187	MET	0	-0.002	0.000	23.936	0.023	0.023	0.000	0.000	0.000	0.000
166	A	188	ALA	0	0.011	0.014	24.099	-0.238	-0.238	0.000	0.000	0.000	0.000
167	A	189	MET	0	-0.028	-0.017	25.299	-0.040	-0.040	0.000	0.000	0.000	0.000
168	A	190	ASP	-1	-0.907	-0.943	28.298	-10.434	-10.434	0.000	0.000	0.000	0.000
169	A	191	HIS	1	0.780	0.871	24.619	11.998	11.998	0.000	0.000	0.000	0.000
170	A	192	ALA	0	0.092	0.062	23.660	-0.410	-0.410	0.000	0.000	0.000	0.000
171	A	193	LYS	1	0.880	0.929	24.201	10.362	10.362	0.000	0.000	0.000	0.000
172	A	194	GLU	-1	-0.811	-0.868	24.590	-11.527	-11.527	0.000	0.000	0.000	0.000
173	A	195	GLY	0	0.048	0.028	20.950	-0.384	-0.384	0.000	0.000	0.000	0.000
174	A	196	ILE	0	-0.059	-0.022	19.316	-0.974	-0.974	0.000	0.000	0.000	0.000
175	A	197	ARG	1	0.846	0.936	13.292	22.014	22.014	0.000	0.000	0.000	0.000
176	A	198	VAL	0	-0.003	-0.008	19.279	-0.330	-0.330	0.000	0.000	0.000	0.000
177	A	199	ASN	0	0.006	0.009	17.608	1.085	1.085	0.000	0.000	0.000	0.000
178	A	200	ALA	0	0.010	0.006	20.095	0.109	0.109	0.000	0.000	0.000	0.000
179	A	201	VAL	0	0.035	0.027	16.180	-0.221	-0.221	0.000	0.000	0.000	0.000
180	A	202	ALA	0	-0.023	-0.022	19.470	0.596	0.596	0.000	0.000	0.000	0.000
181	A	203	PRO	0	0.018	0.016	20.923	0.004	0.004	0.000	0.000	0.000	0.000
182	A	204	GLY	0	0.086	0.026	22.344	0.655	0.655	0.000	0.000	0.000	0.000
183	A	205	THR	0	-0.034	0.000	25.174	0.201	0.201	0.000	0.000	0.000	0.000
184	A	206	ILE	0	-0.048	-0.009	21.284	-0.206	-0.206	0.000	0.000	0.000	0.000
185	A	207	ASP	-1	-0.737	-0.863	24.072	-11.138	-11.138	0.000	0.000	0.000	0.000
186	A	208	SER	0	-0.008	-0.010	23.911	-0.397	-0.397	0.000	0.000	0.000	0.000
187	A	209	PRO	0	0.030	0.008	25.166	0.383	0.383	0.000	0.000	0.000	0.000
188	A	210	TYR	0	0.002	0.018	28.408	0.373	0.373	0.000	0.000	0.000	0.000
189	A	211	PHE	0	0.003	-0.007	27.825	0.373	0.373	0.000	0.000	0.000	0.000
190	A	212	THR	0	-0.032	-0.034	28.768	0.250	0.250	0.000	0.000	0.000	0.000
191	A	213	LYS	1	0.816	0.900	31.396	8.708	8.708	0.000	0.000	0.000	0.000
192	A	214	ILE	0	-0.019	-0.002	33.936	0.298	0.298	0.000	0.000	0.000	0.000
193	A	215	PHE	0	-0.028	-0.027	30.604	0.242	0.242	0.000	0.000	0.000	0.000
194	A	216	ALA	0	0.013	0.007	36.181	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	217	GLU	-1	-0.842	-0.888	38.675	-7.954	-7.954	0.000	0.000	0.000	0.000
196	A	218	ALA	0	-0.030	-0.006	39.514	0.178	0.178	0.000	0.000	0.000	0.000
197	A	219	LYS	1	0.847	0.915	40.131	8.024	8.024	0.000	0.000	0.000	0.000
198	A	220	ASP	-1	-0.763	-0.879	40.450	-7.959	-7.959	0.000	0.000	0.000	0.000
199	A	221	PRO	0	-0.010	-0.007	36.525	-0.119	-0.119	0.000	0.000	0.000	0.000
200	A	222	ALA	0	-0.007	0.008	36.491	-0.269	-0.269	0.000	0.000	0.000	0.000
201	A	223	LYS	1	0.873	0.915	37.401	7.543	7.543	0.000	0.000	0.000	0.000
202	A	224	LEU	0	-0.002	-0.009	36.275	-0.086	-0.086	0.000	0.000	0.000	0.000
203	A	225	ARG	1	0.859	0.906	27.932	10.500	10.500	0.000	0.000	0.000	0.000
204	A	226	SER	0	-0.005	0.007	33.295	-0.164	-0.164	0.000	0.000	0.000	0.000
205	A	227	ASP	-1	-0.766	-0.879	35.052	-8.095	-8.095	0.000	0.000	0.000	0.000
206	A	228	PHE	0	-0.074	-0.050	31.333	-0.085	-0.085	0.000	0.000	0.000	0.000
207	A	229	ASN	0	-0.039	-0.020	29.926	-0.511	-0.511	0.000	0.000	0.000	0.000
208	A	230	ALA	0	0.090	0.049	30.904	-0.236	-0.236	0.000	0.000	0.000	0.000
209	A	231	ARG	1	0.851	0.926	30.904	9.845	9.845	0.000	0.000	0.000	0.000
210	A	232	ALA	0	-0.015	0.011	27.777	-0.047	-0.047	0.000	0.000	0.000	0.000
211	A	233	VAL	0	0.018	0.016	29.062	0.153	0.153	0.000	0.000	0.000	0.000
212	A	234	MET	0	-0.092	-0.051	22.780	-0.144	-0.144	0.000	0.000	0.000	0.000
213	A	235	ASP	-1	-0.884	-0.940	28.337	-9.703	-9.703	0.000	0.000	0.000	0.000
214	A	236	ARG	1	0.751	0.846	20.546	13.949	13.949	0.000	0.000	0.000	0.000
215	A	237	MET	0	-0.023	0.009	25.843	-0.114	-0.114	0.000	0.000	0.000	0.000
216	A	238	GLY	0	0.013	0.006	21.902	-0.282	-0.282	0.000	0.000	0.000	0.000
217	A	239	THR	0	-0.005	-0.023	18.287	0.152	0.152	0.000	0.000	0.000	0.000
218	A	240	ALA	0	0.013	-0.006	18.161	-0.108	-0.108	0.000	0.000	0.000	0.000
219	A	241	GLU	-1	-0.842	-0.944	14.066	-18.425	-18.425	0.000	0.000	0.000	0.000
220	A	242	GLU	-1	-0.763	-0.836	13.601	-17.125	-17.125	0.000	0.000	0.000	0.000
221	A	243	ILE	0	-0.027	-0.012	15.215	-0.269	-0.269	0.000	0.000	0.000	0.000
222	A	244	ALA	0	0.029	0.028	12.013	-0.563	-0.563	0.000	0.000	0.000	0.000
223	A	245	GLU	-1	-0.864	-0.949	8.740	-34.569	-34.569	0.000	0.000	0.000	0.000
224	A	246	ALA	0	-0.037	-0.006	10.791	-1.205	-1.205	0.000	0.000	0.000	0.000
225	A	247	MET	0	-0.021	-0.015	12.697	0.041	0.041	0.000	0.000	0.000	0.000
226	A	248	LEU	0	0.001	0.006	5.013	-0.975	-0.975	0.000	0.000	0.000	0.000
227	A	249	PHE	0	0.006	0.001	8.937	-1.374	-1.374	0.000	0.000	0.000	0.000
228	A	250	LEU	0	0.017	0.016	10.433	-0.104	-0.104	0.000	0.000	0.000	0.000
229	A	251	ALA	0	-0.007	0.017	9.921	1.108	1.108	0.000	0.000	0.000	0.000
230	A	252	SER	0	-0.039	-0.020	7.466	-0.373	-0.373	0.000	0.000	0.000	0.000
231	A	253	ASP	-1	-0.781	-0.868	9.149	-26.766	-26.766	0.000	0.000	0.000	0.000
232	A	254	ARG	1	0.845	0.906	5.437	45.530	45.530	0.000	0.000	0.000	0.000
233	A	255	SER	0	0.006	0.012	10.795	2.624	2.624	0.000	0.000	0.000	0.000
234	A	256	ARG	1	0.916	0.945	12.558	24.150	24.150	0.000	0.000	0.000	0.000
235	A	257	PHE	0	-0.006	0.000	15.365	0.835	0.835	0.000	0.000	0.000	0.000
236	A	258	ALA	0	-0.003	0.016	17.123	0.937	0.937	0.000	0.000	0.000	0.000
237	A	259	THR	0	0.052	0.012	18.424	-0.861	-0.861	0.000	0.000	0.000	0.000
238	A	260	GLY	0	0.011	0.005	21.203	0.488	0.488	0.000	0.000	0.000	0.000
239	A	261	SER	0	-0.083	-0.046	19.873	0.342	0.342	0.000	0.000	0.000	0.000
240	A	262	ILE	0	0.011	-0.014	21.594	-0.228	-0.228	0.000	0.000	0.000	0.000
241	A	263	LEU	0	0.005	0.012	15.678	0.269	0.269	0.000	0.000	0.000	0.000
242	A	264	THR	0	0.003	-0.002	19.929	-0.056	-0.056	0.000	0.000	0.000	0.000
243	A	265	VAL	0	-0.014	-0.007	17.363	-0.275	-0.275	0.000	0.000	0.000	0.000
244	A	266	ASP	-1	-0.764	-0.894	20.802	-11.952	-11.952	0.000	0.000	0.000	0.000
245	A	267	GLY	0	0.039	0.035	23.403	0.425	0.425	0.000	0.000	0.000	0.000
246	A	268	GLY	0	0.031	0.013	25.069	0.335	0.335	0.000	0.000	0.000	0.000
247	A	269	SER	0	-0.015	-0.010	27.604	0.456	0.456	0.000	0.000	0.000	0.000
248	A	270	SER	0	-0.090	-0.097	27.583	0.298	0.298	0.000	0.000	0.000	0.000
249	A	271	ILE	0	-0.017	0.000	28.099	0.079	0.079	0.000	0.000	0.000	0.000
250	A	272	GLY	0	0.007	0.010	31.042	0.183	0.183	0.000	0.000	0.000	0.000
251	A	273	ASN	0	-0.046	-0.024	34.273	-0.276	-0.276	0.000	0.000	0.000	0.000
252	A	274	HIS	0	-0.036	-0.023	32.705	0.120	0.120	0.000	0.000	0.000	0.000
253	A	275	LEU	-1	-0.959	-0.959	36.410	-7.743	-7.743	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:MET)