FMO DATABASE

FMODB ID: 3M32L

Calculation Name: 1JSS-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JSS

Chain ID: A

ChEMBL ID:

UniProt ID: Q99JV5

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	199
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2378783.184649
FMO2-HF: Nuclear repulsion	2297669.772292
FMO2-HF: Total energy	-81113.412357
FMO2-MP2: Total energy	-81346.519107

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:24:ALA)

Summations of interaction energy for fragment #1(A:24:ALA)

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.
-107.095	-103.942	0.345	-1.215	-2.282	-0.004

Interaction energy analysis for fragmet #1(A:24:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.909 / q_NPA : 0.945

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	26	ILE	0	0.029	0.010	2.705	7.716	10.297	0.348	-1.087	-1.842	-0.004
4	A	27	SER	0	0.070	0.047	4.077	5.687	5.958	-0.001	-0.066	-0.204	0.000
85	A	108	PHE	0	-0.077	-0.019	5.164	-3.917	-3.774	-0.001	-0.009	-0.133	0.000
112	A	135	PHE	0	-0.036	-0.008	4.418	-3.570	-3.412	-0.001	-0.053	-0.103	0.000
5	A	28	THR	0	0.008	0.006	5.871	4.509	4.509	0.000	0.000	0.000	0.000
6	A	29	LYS	1	0.944	0.971	7.019	37.208	37.208	0.000	0.000	0.000	0.000
7	A	30	LEU	0	0.026	0.032	8.045	3.009	3.009	0.000	0.000	0.000	0.000
8	A	31	GLN	0	0.050	0.023	9.997	2.814	2.814	0.000	0.000	0.000	0.000
9	A	32	ASN	0	-0.027	-0.020	11.998	2.383	2.383	0.000	0.000	0.000	0.000
10	A	33	THR	0	0.001	-0.003	12.457	1.743	1.743	0.000	0.000	0.000	0.000
11	A	34	LEU	0	0.008	0.013	13.732	1.450	1.450	0.000	0.000	0.000	0.000
12	A	35	ILE	0	-0.005	-0.002	15.654	1.177	1.177	0.000	0.000	0.000	0.000
13	A	36	GLN	0	-0.016	0.004	17.712	0.284	0.284	0.000	0.000	0.000	0.000
14	A	37	TYR	0	-0.038	-0.043	17.160	0.716	0.716	0.000	0.000	0.000	0.000
15	A	38	HIS	0	0.018	0.021	20.281	0.766	0.766	0.000	0.000	0.000	0.000
16	A	39	SER	0	-0.054	-0.023	22.115	0.590	0.590	0.000	0.000	0.000	0.000
17	A	40	ILE	0	-0.051	-0.002	22.576	0.513	0.513	0.000	0.000	0.000	0.000
18	A	41	GLU	-1	-0.846	-0.917	25.913	-11.012	-11.012	0.000	0.000	0.000	0.000
19	A	42	GLU	-1	-0.976	-1.019	29.399	-9.890	-9.890	0.000	0.000	0.000	0.000
20	A	43	ASP	-1	-0.928	-0.948	31.863	-9.288	-9.288	0.000	0.000	0.000	0.000
21	A	44	GLU	-1	-0.882	-0.929	28.128	-11.280	-11.280	0.000	0.000	0.000	0.000
22	A	45	TRP	0	-0.105	-0.065	23.856	-0.138	-0.138	0.000	0.000	0.000	0.000
23	A	46	ARG	1	0.905	0.956	30.947	10.309	10.309	0.000	0.000	0.000	0.000
24	A	47	VAL	0	-0.024	-0.019	32.279	-0.201	-0.201	0.000	0.000	0.000	0.000
25	A	48	ALA	0	-0.046	-0.019	31.323	0.194	0.194	0.000	0.000	0.000	0.000
26	A	49	LYS	1	0.890	0.932	33.269	9.276	9.276	0.000	0.000	0.000	0.000
27	A	50	LYS	1	0.975	1.001	34.117	8.175	8.175	0.000	0.000	0.000	0.000
28	A	51	ALA	0	-0.030	-0.021	34.487	0.207	0.207	0.000	0.000	0.000	0.000
29	A	52	LYS	1	0.917	0.948	36.505	7.767	7.767	0.000	0.000	0.000	0.000
30	A	53	ASP	-1	-0.738	-0.858	33.969	-9.183	-9.183	0.000	0.000	0.000	0.000
31	A	54	VAL	0	0.019	0.019	30.106	-0.312	-0.312	0.000	0.000	0.000	0.000
32	A	55	THR	0	-0.059	-0.005	31.729	0.478	0.478	0.000	0.000	0.000	0.000
33	A	56	VAL	0	0.011	0.003	28.336	-0.400	-0.400	0.000	0.000	0.000	0.000
34	A	57	TRP	0	0.032	0.005	28.964	0.378	0.378	0.000	0.000	0.000	0.000
35	A	58	ARG	1	0.860	0.929	27.715	9.652	9.652	0.000	0.000	0.000	0.000
36	A	59	LYS	1	0.916	0.962	24.621	12.720	12.720	0.000	0.000	0.000	0.000
37	A	60	PRO	0	0.007	-0.012	26.478	-0.277	-0.277	0.000	0.000	0.000	0.000
38	A	61	SER	0	-0.041	-0.027	20.794	-0.290	-0.290	0.000	0.000	0.000	0.000
39	A	62	GLU	-1	-0.935	-0.970	21.189	-12.943	-12.943	0.000	0.000	0.000	0.000
40	A	63	GLU	-1	-0.905	-0.931	16.550	-18.347	-18.347	0.000	0.000	0.000	0.000
41	A	64	PHE	0	-0.039	-0.038	19.337	0.061	0.061	0.000	0.000	0.000	0.000
42	A	65	ASN	0	-0.021	-0.009	22.037	0.552	0.552	0.000	0.000	0.000	0.000
43	A	66	GLY	0	0.019	0.003	25.384	0.171	0.171	0.000	0.000	0.000	0.000
44	A	67	TYR	0	-0.083	-0.036	25.374	0.215	0.215	0.000	0.000	0.000	0.000
45	A	68	LEU	0	0.034	0.038	20.212	-0.465	-0.465	0.000	0.000	0.000	0.000
46	A	69	TYR	0	0.002	-0.017	23.420	1.020	1.020	0.000	0.000	0.000	0.000
47	A	70	LYS	1	0.978	1.015	23.350	11.187	11.187	0.000	0.000	0.000	0.000
48	A	71	ALA	0	-0.030	-0.027	25.076	0.597	0.597	0.000	0.000	0.000	0.000
49	A	72	GLN	0	0.039	0.030	25.964	-0.776	-0.776	0.000	0.000	0.000	0.000
50	A	73	GLY	0	0.027	0.016	28.399	0.446	0.446	0.000	0.000	0.000	0.000
51	A	74	VAL	0	0.004	0.015	29.358	-0.432	-0.432	0.000	0.000	0.000	0.000
52	A	75	MET	0	-0.014	0.002	27.092	0.200	0.200	0.000	0.000	0.000	0.000
53	A	76	ASP	-1	-0.875	-0.928	30.443	-9.181	-9.181	0.000	0.000	0.000	0.000
54	A	77	ASP	-1	-0.770	-0.880	28.877	-10.773	-10.773	0.000	0.000	0.000	0.000
55	A	78	VAL	0	0.009	0.018	26.407	-0.199	-0.199	0.000	0.000	0.000	0.000
56	A	79	VAL	0	0.054	0.005	21.562	-0.207	-0.207	0.000	0.000	0.000	0.000
57	A	80	ASN	0	-0.009	-0.005	21.512	-0.114	-0.114	0.000	0.000	0.000	0.000
58	A	81	ASN	0	0.026	0.006	22.604	-0.728	-0.728	0.000	0.000	0.000	0.000
59	A	82	VAL	0	0.017	0.013	23.537	-0.065	-0.065	0.000	0.000	0.000	0.000
60	A	83	ILE	0	0.004	-0.007	17.859	-0.309	-0.309	0.000	0.000	0.000	0.000
61	A	84	ASP	-1	-0.872	-0.949	19.491	-16.508	-16.508	0.000	0.000	0.000	0.000
62	A	85	HIS	1	0.762	0.886	21.000	12.257	12.257	0.000	0.000	0.000	0.000
63	A	86	ILE	0	-0.016	-0.003	18.507	0.235	0.235	0.000	0.000	0.000	0.000
64	A	87	ARG	1	0.894	0.966	14.063	19.379	19.379	0.000	0.000	0.000	0.000
65	A	88	PRO	0	0.013	0.003	15.113	0.970	0.970	0.000	0.000	0.000	0.000
66	A	89	GLY	0	0.055	0.021	18.352	-0.305	-0.305	0.000	0.000	0.000	0.000
67	A	90	PRO	0	-0.041	-0.028	21.370	0.319	0.319	0.000	0.000	0.000	0.000
68	A	91	TRP	0	0.043	0.016	25.103	0.399	0.399	0.000	0.000	0.000	0.000
69	A	92	ARG	1	0.779	0.878	20.327	14.805	14.805	0.000	0.000	0.000	0.000
70	A	93	LEU	0	-0.018	-0.019	23.224	-0.116	-0.116	0.000	0.000	0.000	0.000
71	A	94	ASP	-1	-0.948	-0.962	25.974	-9.895	-9.895	0.000	0.000	0.000	0.000
72	A	95	TRP	0	-0.013	-0.004	23.501	0.506	0.506	0.000	0.000	0.000	0.000
73	A	96	ASP	-1	-0.821	-0.899	24.145	-12.572	-12.572	0.000	0.000	0.000	0.000
74	A	97	ARG	1	0.790	0.851	27.458	9.758	9.758	0.000	0.000	0.000	0.000
75	A	98	LEU	0	-0.061	-0.018	25.955	0.289	0.289	0.000	0.000	0.000	0.000
76	A	99	MET	0	-0.024	0.011	20.205	-0.238	-0.238	0.000	0.000	0.000	0.000
77	A	100	THR	0	-0.017	-0.029	25.292	0.328	0.328	0.000	0.000	0.000	0.000
78	A	101	SER	0	-0.063	-0.044	23.356	0.111	0.111	0.000	0.000	0.000	0.000
79	A	102	LEU	0	0.033	-0.008	17.216	-0.337	-0.337	0.000	0.000	0.000	0.000
80	A	103	ASP	-1	-0.824	-0.876	18.035	-14.974	-14.974	0.000	0.000	0.000	0.000
81	A	104	VAL	0	-0.021	-0.026	12.946	-0.931	-0.931	0.000	0.000	0.000	0.000
82	A	105	LEU	0	-0.057	-0.028	13.354	0.939	0.939	0.000	0.000	0.000	0.000
83	A	106	GLU	-1	-0.902	-0.960	8.215	-35.110	-35.110	0.000	0.000	0.000	0.000
84	A	107	HIS	0	-0.086	-0.046	9.382	1.877	1.877	0.000	0.000	0.000	0.000
86	A	109	GLU	-1	-0.904	-0.961	5.671	-42.618	-42.618	0.000	0.000	0.000	0.000
87	A	110	GLU	-1	-0.917	-0.957	8.523	-20.228	-20.228	0.000	0.000	0.000	0.000
88	A	111	ASN	0	-0.004	-0.007	9.946	2.045	2.045	0.000	0.000	0.000	0.000
89	A	112	CYS	0	-0.077	-0.030	5.285	-5.011	-5.011	0.000	0.000	0.000	0.000
90	A	113	CYS	0	0.024	0.015	7.287	0.968	0.968	0.000	0.000	0.000	0.000
91	A	114	VAL	0	0.013	0.005	7.626	-3.210	-3.210	0.000	0.000	0.000	0.000
92	A	115	MET	0	0.002	0.006	9.852	2.349	2.349	0.000	0.000	0.000	0.000
93	A	116	ARG	1	0.785	0.875	13.514	15.497	15.497	0.000	0.000	0.000	0.000
94	A	117	TYR	0	-0.009	-0.014	15.786	1.078	1.078	0.000	0.000	0.000	0.000
95	A	118	THR	0	-0.023	0.021	19.667	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	119	THR	0	-0.048	-0.016	23.073	0.094	0.094	0.000	0.000	0.000	0.000
97	A	120	ALA	0	0.077	0.028	25.560	0.206	0.206	0.000	0.000	0.000	0.000
98	A	121	GLY	0	-0.003	0.010	29.270	-0.136	-0.136	0.000	0.000	0.000	0.000
99	A	122	GLN	0	0.006	-0.012	27.815	0.385	0.385	0.000	0.000	0.000	0.000
100	A	123	LEU	0	-0.034	-0.027	32.817	0.171	0.171	0.000	0.000	0.000	0.000
101	A	124	LEU	0	0.016	-0.001	35.985	0.104	0.104	0.000	0.000	0.000	0.000
102	A	125	ASN	0	-0.015	-0.005	34.765	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	126	ILE	0	-0.038	-0.004	34.934	-0.070	-0.070	0.000	0.000	0.000	0.000
104	A	127	ILE	0	-0.034	-0.010	29.066	-0.169	-0.169	0.000	0.000	0.000	0.000
105	A	128	SER	0	0.046	0.015	30.938	0.006	0.006	0.000	0.000	0.000	0.000
106	A	129	PRO	0	0.043	0.029	28.374	-0.269	-0.269	0.000	0.000	0.000	0.000
107	A	130	ARG	1	0.787	0.887	23.407	11.661	11.661	0.000	0.000	0.000	0.000
108	A	131	GLU	-1	-0.750	-0.860	19.688	-15.212	-15.212	0.000	0.000	0.000	0.000
109	A	132	PHE	0	-0.014	-0.001	17.210	0.356	0.356	0.000	0.000	0.000	0.000
110	A	133	VAL	0	0.037	0.006	13.076	0.237	0.237	0.000	0.000	0.000	0.000
111	A	134	ASP	-1	-0.752	-0.815	12.013	-21.068	-21.068	0.000	0.000	0.000	0.000
113	A	136	SER	0	-0.032	-0.018	8.365	2.719	2.719	0.000	0.000	0.000	0.000
114	A	137	TYR	0	0.031	-0.006	7.040	-4.435	-4.435	0.000	0.000	0.000	0.000
115	A	138	THR	0	-0.003	0.011	8.898	3.690	3.690	0.000	0.000	0.000	0.000
116	A	139	VAL	0	-0.025	-0.006	11.002	-1.234	-1.234	0.000	0.000	0.000	0.000
117	A	140	GLY	0	0.038	0.020	12.921	1.406	1.406	0.000	0.000	0.000	0.000
118	A	141	TYR	0	-0.050	-0.050	15.851	-0.958	-0.958	0.000	0.000	0.000	0.000
119	A	142	GLU	-1	-0.843	-0.919	18.434	-13.548	-13.548	0.000	0.000	0.000	0.000
120	A	143	GLU	-1	-0.986	-0.988	21.399	-11.855	-11.855	0.000	0.000	0.000	0.000
121	A	144	GLY	0	-0.027	-0.025	21.639	0.474	0.474	0.000	0.000	0.000	0.000
122	A	145	LEU	0	-0.039	-0.008	16.441	-0.801	-0.801	0.000	0.000	0.000	0.000
123	A	146	LEU	0	-0.006	0.007	13.819	0.661	0.661	0.000	0.000	0.000	0.000
124	A	147	SER	0	-0.046	-0.025	13.825	-1.167	-1.167	0.000	0.000	0.000	0.000
125	A	148	CYS	0	-0.037	-0.028	11.172	0.592	0.592	0.000	0.000	0.000	0.000
126	A	149	GLY	0	0.076	0.015	10.421	-1.967	-1.967	0.000	0.000	0.000	0.000
127	A	150	VAL	0	-0.022	0.000	9.148	1.287	1.287	0.000	0.000	0.000	0.000
128	A	151	SER	0	0.025	-0.013	10.870	-1.194	-1.194	0.000	0.000	0.000	0.000
129	A	152	VAL	0	-0.077	-0.039	8.210	-1.449	-1.449	0.000	0.000	0.000	0.000
130	A	153	GLU	-1	-0.909	-0.948	10.986	-17.271	-17.271	0.000	0.000	0.000	0.000
131	A	154	TRP	0	-0.012	-0.017	11.660	-1.553	-1.553	0.000	0.000	0.000	0.000
132	A	155	SER	0	0.047	0.021	14.936	0.803	0.803	0.000	0.000	0.000	0.000
133	A	156	GLU	-1	-0.926	-0.932	18.147	-14.226	-14.226	0.000	0.000	0.000	0.000
134	A	157	THR	0	0.010	-0.004	19.815	-0.243	-0.243	0.000	0.000	0.000	0.000
135	A	158	ARG	1	0.904	0.929	21.557	14.433	14.433	0.000	0.000	0.000	0.000
136	A	159	PRO	0	-0.002	-0.005	25.567	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	160	GLU	-1	-0.955	-0.966	28.330	-10.532	-10.532	0.000	0.000	0.000	0.000
138	A	161	PHE	0	-0.018	-0.021	24.692	0.009	0.009	0.000	0.000	0.000	0.000
139	A	162	VAL	0	-0.006	0.008	25.158	-0.279	-0.279	0.000	0.000	0.000	0.000
140	A	163	ARG	1	0.792	0.880	16.795	16.937	16.937	0.000	0.000	0.000	0.000
141	A	164	GLY	0	-0.007	0.001	21.331	0.374	0.374	0.000	0.000	0.000	0.000
142	A	165	TYR	0	-0.071	-0.059	12.227	-0.238	-0.238	0.000	0.000	0.000	0.000
143	A	166	ASN	0	-0.004	-0.008	15.475	1.811	1.811	0.000	0.000	0.000	0.000
144	A	167	HIS	0	0.050	0.034	14.749	-2.220	-2.220	0.000	0.000	0.000	0.000
145	A	168	PRO	0	-0.019	-0.012	12.530	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	169	CYS	0	-0.026	-0.007	14.184	1.693	1.693	0.000	0.000	0.000	0.000
147	A	170	GLY	0	0.037	-0.008	14.427	-1.857	-1.857	0.000	0.000	0.000	0.000
148	A	171	TRP	0	-0.004	0.003	16.445	1.591	1.591	0.000	0.000	0.000	0.000
149	A	172	PHE	0	0.054	0.030	17.600	-0.974	-0.974	0.000	0.000	0.000	0.000
150	A	173	CYS	0	-0.070	-0.027	20.081	0.889	0.889	0.000	0.000	0.000	0.000
151	A	174	VAL	0	0.051	0.030	21.946	-0.508	-0.508	0.000	0.000	0.000	0.000
152	A	175	PRO	0	0.078	0.023	24.495	0.378	0.378	0.000	0.000	0.000	0.000
153	A	176	LEU	0	-0.040	-0.006	27.808	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	177	LYS	1	0.907	0.950	30.821	9.115	9.115	0.000	0.000	0.000	0.000
155	A	178	ASP	-1	-0.864	-0.928	32.772	-8.904	-8.904	0.000	0.000	0.000	0.000
156	A	179	SER	0	-0.100	-0.058	34.147	0.302	0.302	0.000	0.000	0.000	0.000
157	A	180	PRO	0	0.044	0.008	31.794	-0.235	-0.235	0.000	0.000	0.000	0.000
158	A	181	SER	0	-0.057	-0.029	31.537	-0.156	-0.156	0.000	0.000	0.000	0.000
159	A	182	GLN	0	-0.033	0.000	31.734	0.064	0.064	0.000	0.000	0.000	0.000
160	A	183	SER	0	0.011	-0.018	26.527	-0.303	-0.303	0.000	0.000	0.000	0.000
161	A	184	LEU	0	-0.031	0.000	27.269	0.340	0.340	0.000	0.000	0.000	0.000
162	A	185	LEU	0	0.005	0.011	22.566	-0.577	-0.577	0.000	0.000	0.000	0.000
163	A	186	THR	0	0.015	-0.006	23.419	0.555	0.555	0.000	0.000	0.000	0.000
164	A	187	GLY	0	-0.003	0.009	21.293	-0.825	-0.825	0.000	0.000	0.000	0.000
165	A	188	TYR	0	-0.014	-0.033	19.112	0.777	0.777	0.000	0.000	0.000	0.000
166	A	189	ILE	0	0.001	-0.001	19.083	-0.813	-0.813	0.000	0.000	0.000	0.000
167	A	190	GLN	0	0.037	0.019	17.653	1.573	1.573	0.000	0.000	0.000	0.000
168	A	191	THR	0	0.010	-0.008	19.438	-0.338	-0.338	0.000	0.000	0.000	0.000
169	A	192	ASP	-1	-0.817	-0.877	20.390	-12.961	-12.961	0.000	0.000	0.000	0.000
170	A	193	LEU	0	0.026	-0.009	21.831	-0.311	-0.311	0.000	0.000	0.000	0.000
171	A	194	ARG	1	0.873	0.948	18.622	15.250	15.250	0.000	0.000	0.000	0.000
172	A	195	GLY	0	0.016	0.016	24.912	0.371	0.371	0.000	0.000	0.000	0.000
173	A	196	MET	0	-0.034	-0.027	28.157	0.050	0.050	0.000	0.000	0.000	0.000
174	A	197	ILE	0	0.037	0.020	28.742	0.152	0.152	0.000	0.000	0.000	0.000
175	A	198	PRO	0	0.005	0.008	32.429	-0.058	-0.058	0.000	0.000	0.000	0.000
176	A	199	GLN	0	0.064	0.026	29.972	-0.318	-0.318	0.000	0.000	0.000	0.000
177	A	200	SER	0	0.027	0.024	33.392	-0.184	-0.184	0.000	0.000	0.000	0.000
178	A	201	ALA	0	-0.005	0.008	34.520	0.052	0.052	0.000	0.000	0.000	0.000
179	A	202	VAL	0	0.052	0.021	28.268	-0.130	-0.130	0.000	0.000	0.000	0.000
180	A	203	ASP	-1	-0.862	-0.945	30.294	-10.198	-10.198	0.000	0.000	0.000	0.000
181	A	204	THR	0	-0.050	-0.038	32.136	0.016	0.016	0.000	0.000	0.000	0.000
182	A	205	ALA	0	0.022	0.016	30.259	0.016	0.016	0.000	0.000	0.000	0.000
183	A	206	MET	0	0.025	0.034	23.637	-0.067	-0.067	0.000	0.000	0.000	0.000
184	A	207	ALA	0	0.040	0.016	28.350	-0.158	-0.158	0.000	0.000	0.000	0.000
185	A	208	SER	0	-0.085	-0.064	30.642	0.219	0.219	0.000	0.000	0.000	0.000
186	A	209	THR	0	-0.004	-0.001	25.916	0.080	0.080	0.000	0.000	0.000	0.000
187	A	210	LEU	0	0.021	0.012	24.400	-0.084	-0.084	0.000	0.000	0.000	0.000
188	A	211	ALA	0	-0.002	-0.004	27.683	0.029	0.029	0.000	0.000	0.000	0.000
189	A	212	ASN	0	-0.034	-0.019	30.542	0.433	0.433	0.000	0.000	0.000	0.000
190	A	213	PHE	0	0.080	0.047	21.992	0.218	0.218	0.000	0.000	0.000	0.000
191	A	214	TYR	0	0.007	-0.023	26.065	-0.103	-0.103	0.000	0.000	0.000	0.000
192	A	215	SER	0	-0.111	-0.060	29.154	0.336	0.336	0.000	0.000	0.000	0.000
193	A	216	ASP	-1	-0.796	-0.865	29.413	-9.806	-9.806	0.000	0.000	0.000	0.000
194	A	217	LEU	0	0.029	0.020	24.841	0.103	0.103	0.000	0.000	0.000	0.000
195	A	218	ARG	1	0.752	0.852	28.387	9.956	9.956	0.000	0.000	0.000	0.000
196	A	219	LYS	1	0.938	0.973	31.539	9.202	9.202	0.000	0.000	0.000	0.000
197	A	220	GLY	0	0.039	0.016	29.141	0.112	0.112	0.000	0.000	0.000	0.000
198	A	221	LEU	0	-0.137	-0.055	27.076	-0.154	-0.154	0.000	0.000	0.000	0.000
199	A	222	ARG	0	-0.027	0.016	30.612	0.977	0.977	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ALA)