FMO DATABASE

FMODB ID: Z95YN

Calculation Name: 1EL6-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EL6

Chain ID: A

ChEMBL ID:

UniProt ID: P10929

Base Structure: X-ray

Registration Date: 2025-10-11

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	208
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-1888698.542838
FMO2-HF: Nuclear repulsion	1810517.503898
FMO2-HF: Total energy	-78181.038941
FMO2-MP2: Total energy	-78413.013664

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:12:SER)

Summations of interaction energy for fragment #1(A:12: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.
-139.92	-132.836	12.591	-9.088	-10.587	-0.057

Interaction energy analysis for fragmet #1(A:12:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.879 / q_NPA : 0.946

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	14	LEU	0	0.100	0.042	3.846	2.258	3.718	-0.015	-0.735	-0.709	-0.001
5	A	16	ASP	-1	-0.803	-0.917	2.307	-79.806	-75.634	5.160	-4.620	-4.713	-0.059
6	A	17	PHE	0	-0.051	-0.030	2.410	-2.040	-0.570	0.717	-0.914	-1.273	-0.011
34	A	45	LYS	1	0.785	0.900	2.002	53.229	53.211	6.729	-2.819	-3.892	0.014
4	A	15	ALA	0	0.054	0.038	5.543	2.205	2.205	0.000	0.000	0.000	0.000
7	A	18	LEU	0	-0.020	0.012	6.756	3.446	3.446	0.000	0.000	0.000	0.000
8	A	19	GLY	0	0.058	0.029	9.715	-0.205	-0.205	0.000	0.000	0.000	0.000
9	A	20	PHE	0	-0.045	-0.028	12.647	0.476	0.476	0.000	0.000	0.000	0.000
10	A	21	ARG	1	0.947	0.969	14.773	14.170	14.170	0.000	0.000	0.000	0.000
11	A	22	PRO	0	0.038	0.029	17.968	0.228	0.228	0.000	0.000	0.000	0.000
12	A	23	LYS	1	0.891	0.950	19.873	12.788	12.788	0.000	0.000	0.000	0.000
13	A	24	THR	0	0.015	-0.010	23.373	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	25	GLY	0	-0.010	-0.013	26.157	0.290	0.290	0.000	0.000	0.000	0.000
15	A	26	ASP	-1	-0.834	-0.908	21.938	-13.504	-13.504	0.000	0.000	0.000	0.000
16	A	27	ILE	0	0.005	0.005	23.685	-0.285	-0.285	0.000	0.000	0.000	0.000
17	A	28	ASP	-1	-0.856	-0.927	22.734	-12.272	-12.272	0.000	0.000	0.000	0.000
18	A	29	VAL	0	-0.012	0.011	17.525	0.020	0.020	0.000	0.000	0.000	0.000
19	A	30	MET	0	0.016	-0.007	20.328	0.307	0.307	0.000	0.000	0.000	0.000
20	A	31	ASN	0	-0.044	-0.013	22.740	0.667	0.667	0.000	0.000	0.000	0.000
21	A	32	ARG	1	0.893	0.943	22.669	12.737	12.737	0.000	0.000	0.000	0.000
22	A	33	GLN	0	-0.037	-0.013	17.322	-0.244	-0.244	0.000	0.000	0.000	0.000
23	A	34	SER	0	-0.019	-0.014	19.906	0.073	0.073	0.000	0.000	0.000	0.000
24	A	35	VAL	0	0.006	0.007	16.923	-0.835	-0.835	0.000	0.000	0.000	0.000
25	A	36	GLY	0	0.010	-0.004	13.810	0.289	0.289	0.000	0.000	0.000	0.000
26	A	37	SER	0	-0.067	-0.035	13.650	-0.582	-0.582	0.000	0.000	0.000	0.000
27	A	38	VAL	0	-0.027	0.013	10.794	-1.306	-1.306	0.000	0.000	0.000	0.000
28	A	39	THR	0	0.022	-0.003	9.073	0.800	0.800	0.000	0.000	0.000	0.000
29	A	40	ILE	0	0.044	0.006	10.027	-1.191	-1.191	0.000	0.000	0.000	0.000
30	A	41	SER	0	0.017	0.008	5.960	0.036	0.036	0.000	0.000	0.000	0.000
31	A	42	GLN	0	0.031	0.027	5.467	-0.995	-0.995	0.000	0.000	0.000	0.000
32	A	43	LEU	0	0.032	0.026	7.010	0.205	0.205	0.000	0.000	0.000	0.000
33	A	44	ALA	0	-0.041	-0.021	7.884	0.783	0.783	0.000	0.000	0.000	0.000
35	A	46	GLY	0	0.017	0.020	6.423	-0.532	-0.532	0.000	0.000	0.000	0.000
36	A	47	PHE	0	-0.027	-0.020	7.514	0.668	0.668	0.000	0.000	0.000	0.000
37	A	48	TYR	0	0.014	-0.016	9.363	-0.097	-0.097	0.000	0.000	0.000	0.000
38	A	49	GLU	-1	-0.925	-0.943	11.736	-18.028	-18.028	0.000	0.000	0.000	0.000
39	A	50	PRO	0	-0.001	-0.003	11.839	-1.681	-1.681	0.000	0.000	0.000	0.000
40	A	51	ASN	0	-0.033	-0.023	8.987	-1.652	-1.652	0.000	0.000	0.000	0.000
41	A	52	ILE	0	0.030	0.002	9.759	0.699	0.699	0.000	0.000	0.000	0.000
42	A	53	GLU	-1	-0.897	-0.945	5.441	-42.878	-42.878	0.000	0.000	0.000	0.000
43	A	54	SER	0	-0.045	-0.029	8.039	1.774	1.774	0.000	0.000	0.000	0.000
44	A	55	ALA	0	0.042	0.015	10.945	1.342	1.342	0.000	0.000	0.000	0.000
45	A	56	ILE	0	-0.033	-0.014	9.907	1.610	1.610	0.000	0.000	0.000	0.000
46	A	57	ASN	0	-0.036	-0.031	8.226	2.476	2.476	0.000	0.000	0.000	0.000
47	A	58	ASP	-1	-0.817	-0.907	12.508	-17.900	-17.900	0.000	0.000	0.000	0.000
48	A	59	VAL	0	-0.005	-0.009	15.814	1.178	1.178	0.000	0.000	0.000	0.000
49	A	60	HIS	0	-0.042	-0.001	13.132	0.420	0.420	0.000	0.000	0.000	0.000
50	A	61	ASN	0	0.006	-0.003	15.377	0.934	0.934	0.000	0.000	0.000	0.000
51	A	62	PHE	0	-0.029	-0.008	18.291	0.852	0.852	0.000	0.000	0.000	0.000
52	A	63	SER	0	-0.065	-0.045	19.293	0.825	0.825	0.000	0.000	0.000	0.000
53	A	64	ILE	0	-0.024	-0.005	19.047	0.649	0.649	0.000	0.000	0.000	0.000
54	A	65	LYS	1	0.895	0.950	21.977	12.460	12.460	0.000	0.000	0.000	0.000
55	A	66	ASP	-1	-0.849	-0.910	24.725	-12.729	-12.729	0.000	0.000	0.000	0.000
56	A	67	VAL	0	-0.013	-0.008	25.751	0.325	0.325	0.000	0.000	0.000	0.000
57	A	68	GLY	0	0.025	0.020	28.178	0.104	0.104	0.000	0.000	0.000	0.000
58	A	69	THR	0	-0.076	-0.045	28.736	0.314	0.314	0.000	0.000	0.000	0.000
59	A	70	ILE	0	-0.018	-0.013	31.254	0.046	0.046	0.000	0.000	0.000	0.000
60	A	71	ILE	0	0.010	0.019	29.194	0.015	0.015	0.000	0.000	0.000	0.000
61	A	72	THR	0	-0.020	-0.012	33.683	0.343	0.343	0.000	0.000	0.000	0.000
62	A	73	ASN	0	0.018	0.019	35.602	0.136	0.136	0.000	0.000	0.000	0.000
63	A	74	LYS	1	0.950	0.969	38.399	7.287	7.287	0.000	0.000	0.000	0.000
64	A	75	THR	0	-0.004	-0.009	37.857	0.156	0.156	0.000	0.000	0.000	0.000
65	A	76	GLY	0	0.037	0.032	40.007	0.088	0.088	0.000	0.000	0.000	0.000
66	A	77	VAL	0	-0.034	-0.014	34.340	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	78	SER	0	0.017	-0.001	32.323	-0.085	-0.085	0.000	0.000	0.000	0.000
68	A	79	PRO	0	-0.023	-0.030	29.965	-0.104	-0.104	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.780	-0.860	27.837	-10.761	-10.761	0.000	0.000	0.000	0.000
70	A	81	GLY	0	-0.023	0.005	25.512	0.204	0.204	0.000	0.000	0.000	0.000
71	A	82	VAL	0	-0.022	-0.017	26.589	0.196	0.196	0.000	0.000	0.000	0.000
72	A	83	SER	0	0.024	-0.006	24.443	-0.125	-0.125	0.000	0.000	0.000	0.000
73	A	84	GLN	0	-0.004	-0.007	25.799	0.131	0.131	0.000	0.000	0.000	0.000
74	A	85	THR	0	-0.021	-0.024	27.359	-0.268	-0.268	0.000	0.000	0.000	0.000
75	A	86	ASP	-1	-0.727	-0.817	28.234	-11.025	-11.025	0.000	0.000	0.000	0.000
76	A	87	TYR	0	0.006	-0.004	31.315	0.146	0.146	0.000	0.000	0.000	0.000
77	A	88	TRP	0	-0.018	-0.015	24.529	-0.104	-0.104	0.000	0.000	0.000	0.000
78	A	89	ALA	0	0.018	0.001	31.989	0.235	0.235	0.000	0.000	0.000	0.000
79	A	90	PHE	0	0.015	0.004	30.366	-0.201	-0.201	0.000	0.000	0.000	0.000
80	A	91	SER	0	-0.002	-0.004	36.099	0.320	0.320	0.000	0.000	0.000	0.000
81	A	92	GLY	0	0.043	0.027	38.200	-0.180	-0.180	0.000	0.000	0.000	0.000
82	A	93	THR	0	-0.059	-0.050	40.104	0.177	0.177	0.000	0.000	0.000	0.000
83	A	94	VAL	0	-0.031	0.018	35.424	-0.047	-0.047	0.000	0.000	0.000	0.000
84	A	95	THR	0	-0.023	-0.035	37.496	0.275	0.275	0.000	0.000	0.000	0.000
85	A	96	ASP	-1	-0.819	-0.941	35.652	-9.235	-9.235	0.000	0.000	0.000	0.000
86	A	97	ASP	-1	-0.930	-0.957	38.209	-7.708	-7.708	0.000	0.000	0.000	0.000
87	A	98	SER	0	-0.080	-0.028	37.771	0.161	0.161	0.000	0.000	0.000	0.000
88	A	99	LEU	0	-0.052	-0.024	35.631	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	100	PRO	0	0.005	0.019	40.279	0.146	0.146	0.000	0.000	0.000	0.000
90	A	101	PRO	0	0.019	0.000	41.592	-0.196	-0.196	0.000	0.000	0.000	0.000
91	A	102	GLY	0	-0.003	0.006	41.257	0.093	0.093	0.000	0.000	0.000	0.000
92	A	103	SER	0	-0.024	-0.020	37.920	-0.105	-0.105	0.000	0.000	0.000	0.000
93	A	104	PRO	0	-0.043	-0.017	33.731	-0.072	-0.072	0.000	0.000	0.000	0.000
94	A	105	ILE	0	0.028	0.013	32.282	-0.088	-0.088	0.000	0.000	0.000	0.000
95	A	106	THR	0	-0.041	-0.030	25.800	-0.195	-0.195	0.000	0.000	0.000	0.000
96	A	107	VAL	0	-0.007	0.007	28.910	-0.065	-0.065	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.003	0.003	22.855	-0.240	-0.240	0.000	0.000	0.000	0.000
98	A	109	VAL	0	0.011	0.007	25.615	0.424	0.424	0.000	0.000	0.000	0.000
99	A	110	PHE	0	0.015	-0.001	24.267	-0.353	-0.353	0.000	0.000	0.000	0.000
100	A	111	GLY	0	0.000	0.010	20.846	-0.606	-0.606	0.000	0.000	0.000	0.000
101	A	112	LEU	0	-0.006	0.001	20.877	-0.547	-0.547	0.000	0.000	0.000	0.000
102	A	113	PRO	0	-0.004	-0.011	21.247	0.594	0.594	0.000	0.000	0.000	0.000
103	A	114	VAL	0	0.009	0.015	24.358	0.132	0.132	0.000	0.000	0.000	0.000
104	A	115	SER	0	-0.028	0.000	28.027	0.275	0.275	0.000	0.000	0.000	0.000
105	A	116	ALA	0	0.029	-0.007	30.284	0.206	0.206	0.000	0.000	0.000	0.000
106	A	117	THR	0	0.032	-0.004	33.846	-0.086	-0.086	0.000	0.000	0.000	0.000
107	A	118	THR	0	-0.010	-0.015	37.106	0.117	0.117	0.000	0.000	0.000	0.000
108	A	119	GLY	0	0.014	0.006	39.200	0.200	0.200	0.000	0.000	0.000	0.000
109	A	120	MET	0	-0.077	0.007	36.602	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	121	THR	0	0.001	-0.035	39.921	-0.117	-0.117	0.000	0.000	0.000	0.000
111	A	122	ALA	0	0.034	0.008	38.042	-0.196	-0.196	0.000	0.000	0.000	0.000
112	A	123	ILE	0	0.014	0.014	37.692	-0.198	-0.198	0.000	0.000	0.000	0.000
113	A	124	GLU	-1	-0.820	-0.887	38.368	-7.868	-7.868	0.000	0.000	0.000	0.000
114	A	125	PHE	0	0.037	0.010	30.787	-0.209	-0.209	0.000	0.000	0.000	0.000
115	A	126	VAL	0	0.017	0.020	33.704	-0.338	-0.338	0.000	0.000	0.000	0.000
116	A	127	ALA	0	-0.023	-0.026	33.728	-0.223	-0.223	0.000	0.000	0.000	0.000
117	A	128	LYS	1	0.870	0.947	31.807	9.164	9.164	0.000	0.000	0.000	0.000
118	A	129	VAL	0	0.019	0.002	28.794	-0.365	-0.365	0.000	0.000	0.000	0.000
119	A	130	ARG	1	0.852	0.914	28.917	8.498	8.498	0.000	0.000	0.000	0.000
120	A	131	VAL	0	-0.028	0.001	28.206	-0.163	-0.163	0.000	0.000	0.000	0.000
121	A	132	ALA	0	0.065	0.035	25.175	-0.324	-0.324	0.000	0.000	0.000	0.000
122	A	133	LEU	0	0.004	0.003	24.375	-0.594	-0.594	0.000	0.000	0.000	0.000
123	A	134	GLN	0	-0.030	-0.016	25.104	-0.083	-0.083	0.000	0.000	0.000	0.000
124	A	135	GLU	-1	-0.924	-0.961	22.824	-12.700	-12.700	0.000	0.000	0.000	0.000
125	A	136	ALA	0	-0.015	0.008	20.531	-0.756	-0.756	0.000	0.000	0.000	0.000
126	A	137	ILE	0	-0.020	-0.002	20.381	-0.554	-0.554	0.000	0.000	0.000	0.000
127	A	138	ALA	0	-0.036	-0.017	21.678	-0.360	-0.360	0.000	0.000	0.000	0.000
128	A	139	SER	0	-0.080	-0.043	17.235	-0.548	-0.548	0.000	0.000	0.000	0.000
129	A	140	PHE	0	-0.023	-0.015	16.733	-1.081	-1.081	0.000	0.000	0.000	0.000
130	A	141	THR	0	-0.001	-0.004	15.766	-1.468	-1.468	0.000	0.000	0.000	0.000
131	A	142	ALA	0	0.008	-0.001	17.119	0.803	0.803	0.000	0.000	0.000	0.000
132	A	143	ILE	0	-0.027	-0.015	18.631	0.596	0.596	0.000	0.000	0.000	0.000
133	A	144	ASN	0	-0.027	-0.013	22.084	-0.483	-0.483	0.000	0.000	0.000	0.000
134	A	145	SER	0	0.001	-0.018	23.900	0.140	0.140	0.000	0.000	0.000	0.000
135	A	146	TYR	0	0.005	0.002	27.334	-0.041	-0.041	0.000	0.000	0.000	0.000
136	A	147	LYS	1	0.802	0.903	29.827	8.946	8.946	0.000	0.000	0.000	0.000
137	A	148	ASP	-1	-0.767	-0.865	33.673	-8.874	-8.874	0.000	0.000	0.000	0.000
138	A	149	HIS	0	0.056	0.038	36.525	0.100	0.100	0.000	0.000	0.000	0.000
139	A	150	PRO	0	-0.043	-0.022	38.560	0.114	0.114	0.000	0.000	0.000	0.000
140	A	151	THR	0	-0.047	-0.038	41.943	0.202	0.202	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.819	-0.878	40.740	-7.670	-7.670	0.000	0.000	0.000	0.000
142	A	153	GLY	0	0.024	0.003	39.991	-0.203	-0.203	0.000	0.000	0.000	0.000
143	A	154	SER	0	-0.102	-0.073	38.749	-0.179	-0.179	0.000	0.000	0.000	0.000
144	A	155	LYS	1	0.803	0.878	35.936	7.947	7.947	0.000	0.000	0.000	0.000
145	A	156	LEU	0	-0.022	-0.006	31.591	0.104	0.104	0.000	0.000	0.000	0.000
146	A	157	GLU	-1	-0.832	-0.909	32.708	-9.207	-9.207	0.000	0.000	0.000	0.000
147	A	158	VAL	0	-0.013	-0.008	26.430	-0.139	-0.139	0.000	0.000	0.000	0.000
148	A	159	THR	0	0.023	0.027	26.661	0.245	0.245	0.000	0.000	0.000	0.000
149	A	160	TYR	0	-0.018	-0.023	22.008	-0.405	-0.405	0.000	0.000	0.000	0.000
150	A	161	LEU	0	-0.025	-0.010	18.442	0.369	0.369	0.000	0.000	0.000	0.000
151	A	162	ASP	-1	-0.846	-0.892	18.812	-15.698	-15.698	0.000	0.000	0.000	0.000
152	A	163	ASN	0	-0.068	-0.040	20.838	0.014	0.014	0.000	0.000	0.000	0.000
153	A	164	GLN	0	-0.037	-0.016	16.439	0.361	0.361	0.000	0.000	0.000	0.000
154	A	165	LYS	0	-0.031	0.016	22.270	0.247	0.247	0.000	0.000	0.000	0.000
155	A	166	HIS	1	0.778	0.866	20.114	14.043	14.043	0.000	0.000	0.000	0.000
156	A	167	VAL	0	0.062	0.050	24.787	0.439	0.439	0.000	0.000	0.000	0.000
157	A	168	LEU	0	-0.033	-0.014	24.126	-0.452	-0.452	0.000	0.000	0.000	0.000
158	A	169	SER	0	-0.032	-0.016	27.515	0.485	0.485	0.000	0.000	0.000	0.000
159	A	170	THR	0	0.020	-0.007	29.658	-0.230	-0.230	0.000	0.000	0.000	0.000
160	A	171	TYR	0	-0.080	-0.037	27.493	-0.072	-0.072	0.000	0.000	0.000	0.000
161	A	172	SER	0	0.013	-0.009	32.357	0.137	0.137	0.000	0.000	0.000	0.000
162	A	173	THR	0	-0.044	-0.025	29.677	-0.139	-0.139	0.000	0.000	0.000	0.000
163	A	174	TYR	0	0.043	0.026	30.219	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	175	GLY	0	0.035	0.031	34.749	0.136	0.136	0.000	0.000	0.000	0.000
165	A	176	ILE	0	-0.043	-0.012	34.258	0.241	0.241	0.000	0.000	0.000	0.000
166	A	177	THR	0	-0.007	0.001	34.641	-0.260	-0.260	0.000	0.000	0.000	0.000
167	A	178	ILE	0	-0.025	-0.004	29.629	0.154	0.154	0.000	0.000	0.000	0.000
168	A	179	SER	0	0.000	-0.012	32.503	0.014	0.014	0.000	0.000	0.000	0.000
169	A	180	GLN	0	0.014	-0.018	27.826	0.005	0.005	0.000	0.000	0.000	0.000
170	A	181	GLU	-1	-0.853	-0.908	32.007	-8.234	-8.234	0.000	0.000	0.000	0.000
171	A	182	ILE	0	-0.013	0.003	30.063	-0.047	-0.047	0.000	0.000	0.000	0.000
172	A	183	ILE	0	-0.054	-0.020	33.039	0.318	0.318	0.000	0.000	0.000	0.000
173	A	184	SER	0	-0.035	-0.028	32.304	0.377	0.377	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.879	-0.930	30.638	-10.614	-10.614	0.000	0.000	0.000	0.000
175	A	186	SER	0	0.001	-0.024	26.257	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	187	LYS	1	0.785	0.888	27.849	10.929	10.929	0.000	0.000	0.000	0.000
177	A	188	PRO	0	0.047	0.016	25.229	-0.375	-0.375	0.000	0.000	0.000	0.000
178	A	189	GLY	0	0.029	0.015	24.665	0.578	0.578	0.000	0.000	0.000	0.000
179	A	190	TYR	0	0.010	0.003	22.102	-0.526	-0.526	0.000	0.000	0.000	0.000
180	A	191	GLY	0	0.042	0.023	23.424	0.431	0.431	0.000	0.000	0.000	0.000
181	A	192	THR	0	-0.011	0.003	24.970	0.057	0.057	0.000	0.000	0.000	0.000
182	A	193	TRP	0	-0.057	-0.048	27.082	0.259	0.259	0.000	0.000	0.000	0.000
183	A	194	ASN	0	0.045	0.033	31.594	0.269	0.269	0.000	0.000	0.000	0.000
184	A	195	LEU	0	-0.061	-0.018	35.108	0.024	0.024	0.000	0.000	0.000	0.000
185	A	196	LEU	0	0.000	-0.004	37.725	0.180	0.180	0.000	0.000	0.000	0.000
186	A	197	GLY	0	0.011	0.014	40.212	0.233	0.233	0.000	0.000	0.000	0.000
187	A	198	ALA	0	-0.028	-0.024	42.145	-0.153	-0.153	0.000	0.000	0.000	0.000
188	A	199	GLN	0	0.017	0.022	44.496	-0.082	-0.082	0.000	0.000	0.000	0.000
189	A	200	THR	0	-0.009	-0.007	46.408	-0.050	-0.050	0.000	0.000	0.000	0.000
190	A	201	VAL	0	0.001	-0.008	46.845	0.055	0.055	0.000	0.000	0.000	0.000
191	A	202	THR	0	-0.002	0.010	49.662	-0.080	-0.080	0.000	0.000	0.000	0.000
192	A	203	LEU	0	-0.010	0.003	46.810	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	204	ASP	-1	-0.901	-0.955	50.771	-6.222	-6.222	0.000	0.000	0.000	0.000
194	A	205	ASN	0	-0.038	-0.013	53.233	0.209	0.209	0.000	0.000	0.000	0.000
195	A	206	GLN	0	-0.011	-0.007	49.765	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	207	GLN	0	0.029	0.006	55.178	0.013	0.013	0.000	0.000	0.000	0.000
197	A	208	THR	0	-0.019	-0.007	53.109	0.068	0.068	0.000	0.000	0.000	0.000
198	A	209	PRO	0	0.007	0.004	52.454	-0.107	-0.107	0.000	0.000	0.000	0.000
199	A	210	THR	0	-0.029	-0.015	46.143	-0.047	-0.047	0.000	0.000	0.000	0.000
200	A	211	VAL	0	-0.014	0.000	45.947	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	212	PHE	0	-0.015	-0.019	41.940	-0.129	-0.129	0.000	0.000	0.000	0.000
202	A	213	TYR	0	0.008	0.002	40.148	0.159	0.159	0.000	0.000	0.000	0.000
203	A	214	HIS	1	0.835	0.887	38.248	7.741	7.741	0.000	0.000	0.000	0.000
204	A	215	PHE	0	0.051	0.015	33.938	0.124	0.124	0.000	0.000	0.000	0.000
205	A	216	GLU	-1	-0.874	-0.942	33.122	-9.252	-9.252	0.000	0.000	0.000	0.000
206	A	217	ARG	1	0.752	0.851	22.316	13.109	13.109	0.000	0.000	0.000	0.000
207	A	218	THR	0	-0.030	-0.044	30.009	0.112	0.112	0.000	0.000	0.000	0.000
208	A	219	ALA	-1	-0.764	-0.837	24.383	-12.917	-12.917	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:SER)