FMO DATABASE

FMODB ID: RK9Y8

Calculation Name: 3DCM-X-Xray549

Preferred Name:

Target Type:

Ligand Name: s-adenosylmethionine

Ligand 3-letter code: SAM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DCM

Chain ID: X

ChEMBL ID:

UniProt ID: Q9X1Q6

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	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2139333.208995
FMO2-HF: Nuclear repulsion	2065138.381894
FMO2-HF: Total energy	-74194.827101
FMO2-MP2: Total energy	-74415.182254

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(X:1:MET)

Summations of interaction energy for fragment #1(X:1: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.
-261.18	-252.112	12.922	-10.322	-11.669	-0.111

Interaction energy analysis for fragmet #1(X:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.849 / q_NPA : 0.927

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	X	3	GLU	-1	-0.929	-0.951	3.093	-30.636	-28.299	0.028	-0.886	-1.478	0.000
4	X	4	LYS	1	0.822	0.906	3.720	57.780	58.296	0.001	-0.082	-0.435	0.000
129	X	129	ILE	0	0.000	-0.006	3.470	-9.217	-8.474	0.004	-0.304	-0.444	-0.002
130	X	130	ILE	0	-0.044	-0.020	1.869	-42.326	-41.437	8.626	-4.838	-4.677	-0.064
131	X	131	GLU	-1	-0.913	-0.967	3.040	-47.650	-45.268	0.166	-1.216	-1.332	-0.012
132	X	132	THR	0	-0.045	-0.003	2.840	5.621	6.163	0.073	-0.187	-0.428	-0.001
133	X	133	GLU	-1	-0.893	-0.966	2.145	-96.141	-94.709	4.027	-2.762	-2.698	-0.032
134	X	134	LYS	1	0.920	0.987	4.578	33.075	33.126	-0.001	-0.006	-0.044	0.000
135	X	135	PRO	0	0.012	0.012	4.182	-11.284	-11.208	-0.001	-0.025	-0.050	0.000
188	X	188	TYR	-1	-1.002	-1.011	4.456	-33.078	-32.978	-0.001	-0.016	-0.083	0.000
5	X	5	VAL	0	0.006	0.024	4.943	1.268	1.268	0.000	0.000	0.000	0.000
6	X	6	TYR	0	-0.049	-0.051	7.025	5.156	5.156	0.000	0.000	0.000	0.000
7	X	7	VAL	0	-0.002	0.001	10.701	-0.023	-0.023	0.000	0.000	0.000	0.000
8	X	8	ALA	0	0.031	0.010	13.912	0.831	0.831	0.000	0.000	0.000	0.000
9	X	9	LEU	0	-0.046	-0.004	17.239	0.143	0.143	0.000	0.000	0.000	0.000
10	X	10	ILE	0	0.014	0.006	19.483	0.441	0.441	0.000	0.000	0.000	0.000
11	X	11	HIS	0	-0.034	-0.023	22.773	0.574	0.574	0.000	0.000	0.000	0.000
12	X	12	TYR	0	0.002	0.001	25.821	0.676	0.676	0.000	0.000	0.000	0.000
13	X	13	PRO	0	0.031	0.033	24.799	-0.426	-0.426	0.000	0.000	0.000	0.000
14	X	14	ILE	0	-0.035	-0.031	24.628	-0.461	-0.461	0.000	0.000	0.000	0.000
15	X	15	LYS	1	0.930	0.984	27.940	11.386	11.386	0.000	0.000	0.000	0.000
16	X	16	GLY	0	0.048	0.014	30.402	-0.035	-0.035	0.000	0.000	0.000	0.000
17	X	17	LYS	1	0.897	0.936	33.697	8.129	8.129	0.000	0.000	0.000	0.000
18	X	18	ASP	-1	-0.839	-0.899	35.882	-8.507	-8.507	0.000	0.000	0.000	0.000
19	X	19	GLY	0	-0.050	-0.018	33.180	0.034	0.034	0.000	0.000	0.000	0.000
20	X	20	SER	0	-0.045	-0.031	33.664	-0.171	-0.171	0.000	0.000	0.000	0.000
21	X	21	ILE	0	0.008	0.006	29.768	-0.260	-0.260	0.000	0.000	0.000	0.000
22	X	22	ILE	0	-0.035	-0.020	31.615	0.348	0.348	0.000	0.000	0.000	0.000
23	X	23	SER	0	-0.011	-0.016	30.568	-0.425	-0.425	0.000	0.000	0.000	0.000
24	X	24	THR	0	-0.049	-0.038	28.337	0.343	0.343	0.000	0.000	0.000	0.000
25	X	25	ALA	0	-0.021	-0.023	30.560	-0.102	-0.102	0.000	0.000	0.000	0.000
26	X	26	VAL	0	0.024	0.013	26.506	-0.194	-0.194	0.000	0.000	0.000	0.000
27	X	27	THR	0	-0.058	-0.048	28.163	0.419	0.419	0.000	0.000	0.000	0.000
28	X	28	ASN	0	0.078	0.015	28.085	-0.592	-0.592	0.000	0.000	0.000	0.000
29	X	29	LEU	0	0.003	-0.006	27.997	-0.297	-0.297	0.000	0.000	0.000	0.000
30	X	30	ASP	-1	-0.732	-0.821	24.192	-12.529	-12.529	0.000	0.000	0.000	0.000
31	X	31	VAL	0	-0.001	0.016	23.084	-0.695	-0.695	0.000	0.000	0.000	0.000
32	X	32	HIS	0	-0.017	-0.025	23.093	-0.630	-0.630	0.000	0.000	0.000	0.000
33	X	33	ASP	-1	-0.907	-0.952	22.723	-13.995	-13.995	0.000	0.000	0.000	0.000
34	X	34	ILE	0	0.063	0.026	18.000	-0.479	-0.479	0.000	0.000	0.000	0.000
35	X	35	ALA	0	0.025	0.024	18.193	-1.028	-1.028	0.000	0.000	0.000	0.000
36	X	36	ARG	1	0.861	0.929	18.037	12.342	12.342	0.000	0.000	0.000	0.000
37	X	37	THR	0	0.019	0.033	15.972	-0.382	-0.382	0.000	0.000	0.000	0.000
38	X	38	ALA	0	0.027	0.008	14.182	-0.881	-0.881	0.000	0.000	0.000	0.000
39	X	39	ARG	1	0.775	0.875	12.932	18.019	18.019	0.000	0.000	0.000	0.000
40	X	40	THR	0	-0.056	-0.033	13.742	-0.096	-0.096	0.000	0.000	0.000	0.000
41	X	41	TYR	0	-0.041	-0.038	10.661	0.345	0.345	0.000	0.000	0.000	0.000
42	X	42	ASN	0	-0.023	-0.013	8.397	-1.004	-1.004	0.000	0.000	0.000	0.000
43	X	43	LEU	0	0.040	0.028	8.786	-1.932	-1.932	0.000	0.000	0.000	0.000
44	X	44	LYS	1	0.850	0.917	8.387	35.211	35.211	0.000	0.000	0.000	0.000
45	X	45	GLY	0	-0.018	-0.021	10.779	2.142	2.142	0.000	0.000	0.000	0.000
46	X	46	TYR	0	-0.085	-0.062	13.521	-0.818	-0.818	0.000	0.000	0.000	0.000
47	X	47	TYR	0	-0.029	-0.039	13.873	1.006	1.006	0.000	0.000	0.000	0.000
48	X	48	ILE	0	-0.030	-0.016	18.553	0.252	0.252	0.000	0.000	0.000	0.000
49	X	49	VAL	0	0.053	0.029	20.360	0.302	0.302	0.000	0.000	0.000	0.000
50	X	50	THR	0	0.022	0.003	23.143	0.471	0.471	0.000	0.000	0.000	0.000
51	X	51	ASN	0	0.101	0.072	26.989	-0.002	-0.002	0.000	0.000	0.000	0.000
52	X	52	LEU	0	-0.003	0.013	29.673	0.463	0.463	0.000	0.000	0.000	0.000
53	X	53	ARG	1	1.015	0.994	32.089	8.663	8.663	0.000	0.000	0.000	0.000
54	X	54	ALA	0	-0.012	-0.006	33.447	-0.020	-0.020	0.000	0.000	0.000	0.000
55	X	55	GLN	0	0.031	0.020	30.467	-0.133	-0.133	0.000	0.000	0.000	0.000
56	X	56	GLN	0	0.024	0.011	28.093	0.134	0.134	0.000	0.000	0.000	0.000
57	X	57	ASP	-1	-0.833	-0.896	30.089	-9.230	-9.230	0.000	0.000	0.000	0.000
58	X	58	MET	0	-0.028	-0.001	30.974	-0.139	-0.139	0.000	0.000	0.000	0.000
59	X	59	VAL	0	0.066	0.010	25.967	-0.027	-0.027	0.000	0.000	0.000	0.000
60	X	60	SER	0	-0.007	-0.010	28.621	-0.336	-0.336	0.000	0.000	0.000	0.000
61	X	61	LYS	1	0.812	0.895	29.693	8.862	8.862	0.000	0.000	0.000	0.000
62	X	62	MET	0	-0.038	0.011	26.960	0.020	0.020	0.000	0.000	0.000	0.000
63	X	63	LEU	0	0.055	0.006	23.987	-0.039	-0.039	0.000	0.000	0.000	0.000
64	X	64	LYS	1	0.852	0.910	27.994	9.627	9.627	0.000	0.000	0.000	0.000
65	X	65	PHE	0	0.009	0.007	30.180	0.179	0.179	0.000	0.000	0.000	0.000
66	X	66	TRP	0	-0.022	-0.027	27.453	0.113	0.113	0.000	0.000	0.000	0.000
67	X	67	ARG	1	0.822	0.894	22.561	13.312	13.312	0.000	0.000	0.000	0.000
68	X	68	GLU	-1	-0.873	-0.898	27.335	-9.841	-9.841	0.000	0.000	0.000	0.000
69	X	69	GLY	0	0.011	0.006	30.624	0.294	0.294	0.000	0.000	0.000	0.000
70	X	70	PHE	0	0.029	0.012	32.528	-0.207	-0.207	0.000	0.000	0.000	0.000
71	X	71	GLY	0	0.069	0.032	31.461	0.001	0.001	0.000	0.000	0.000	0.000
72	X	72	SER	0	-0.065	-0.052	28.542	-0.223	-0.223	0.000	0.000	0.000	0.000
73	X	73	ARG	1	0.915	0.940	29.423	9.493	9.493	0.000	0.000	0.000	0.000
74	X	74	TYR	0	0.008	0.025	32.060	0.171	0.171	0.000	0.000	0.000	0.000
75	X	75	ASN	0	-0.008	-0.002	27.583	-0.022	-0.022	0.000	0.000	0.000	0.000
76	X	76	PRO	0	-0.012	0.012	25.309	0.059	0.059	0.000	0.000	0.000	0.000
77	X	77	SER	0	0.068	0.033	22.268	-0.254	-0.254	0.000	0.000	0.000	0.000
78	X	78	ARG	1	0.842	0.923	23.793	10.932	10.932	0.000	0.000	0.000	0.000
79	X	79	ALA	0	0.075	0.030	23.451	-0.429	-0.429	0.000	0.000	0.000	0.000
80	X	80	GLU	-1	-0.775	-0.867	17.238	-16.489	-16.489	0.000	0.000	0.000	0.000
81	X	81	SER	0	0.031	0.012	18.559	-0.641	-0.641	0.000	0.000	0.000	0.000
82	X	82	LEU	0	-0.002	-0.017	19.255	-0.518	-0.518	0.000	0.000	0.000	0.000
83	X	83	LYS	1	0.814	0.916	16.499	16.939	16.939	0.000	0.000	0.000	0.000
84	X	84	LEU	0	0.046	0.036	14.063	0.256	0.256	0.000	0.000	0.000	0.000
85	X	85	VAL	0	-0.048	-0.001	17.368	-0.439	-0.439	0.000	0.000	0.000	0.000
86	X	86	LYS	1	0.856	0.930	16.962	18.551	18.551	0.000	0.000	0.000	0.000
87	X	87	LEU	0	-0.028	-0.012	20.684	-0.009	-0.009	0.000	0.000	0.000	0.000
88	X	88	LYS	1	0.868	0.938	19.723	14.884	14.884	0.000	0.000	0.000	0.000
89	X	89	SER	0	-0.032	-0.008	23.421	0.371	0.371	0.000	0.000	0.000	0.000
90	X	90	TYR	0	-0.039	-0.029	24.316	0.443	0.443	0.000	0.000	0.000	0.000
91	X	91	LEU	0	0.055	0.020	17.527	-0.284	-0.284	0.000	0.000	0.000	0.000
92	X	92	GLU	-1	-0.782	-0.860	19.356	-15.921	-15.921	0.000	0.000	0.000	0.000
93	X	93	ASP	-1	-0.760	-0.904	19.991	-13.485	-13.485	0.000	0.000	0.000	0.000
94	X	94	VAL	0	-0.074	-0.045	15.604	-0.183	-0.183	0.000	0.000	0.000	0.000
95	X	95	LEU	0	-0.018	0.001	15.059	-1.217	-1.217	0.000	0.000	0.000	0.000
96	X	96	GLU	-1	-0.873	-0.932	15.792	-14.889	-14.889	0.000	0.000	0.000	0.000
97	X	97	ASP	-1	-0.817	-0.872	16.899	-17.789	-17.789	0.000	0.000	0.000	0.000
98	X	98	ILE	0	0.020	0.002	10.772	-0.366	-0.366	0.000	0.000	0.000	0.000
99	X	99	GLU	-1	-0.854	-0.919	12.754	-19.121	-19.121	0.000	0.000	0.000	0.000
100	X	100	SER	0	-0.070	-0.048	14.545	0.257	0.257	0.000	0.000	0.000	0.000
101	X	101	VAL	0	-0.110	-0.051	11.894	0.424	0.424	0.000	0.000	0.000	0.000
102	X	102	GLU	-1	-0.787	-0.859	8.697	-35.150	-35.150	0.000	0.000	0.000	0.000
103	X	103	GLY	0	-0.038	-0.002	11.141	-0.938	-0.938	0.000	0.000	0.000	0.000
104	X	104	GLU	-1	-0.887	-0.963	9.263	-30.516	-30.516	0.000	0.000	0.000	0.000
105	X	105	ARG	1	0.799	0.873	11.590	16.276	16.276	0.000	0.000	0.000	0.000
106	X	106	PRO	0	-0.058	-0.025	9.444	-1.296	-1.296	0.000	0.000	0.000	0.000
107	X	107	LEU	0	0.020	0.014	6.909	1.810	1.810	0.000	0.000	0.000	0.000
108	X	108	ILE	0	-0.022	-0.019	10.229	-1.360	-1.360	0.000	0.000	0.000	0.000
109	X	109	PHE	0	0.006	0.000	8.458	0.737	0.737	0.000	0.000	0.000	0.000
110	X	110	PHE	0	0.017	0.006	13.267	0.776	0.776	0.000	0.000	0.000	0.000
111	X	111	THR	0	-0.027	-0.034	16.108	0.137	0.137	0.000	0.000	0.000	0.000
112	X	112	SER	0	-0.011	-0.027	18.589	1.026	1.026	0.000	0.000	0.000	0.000
113	X	113	ALA	0	0.026	0.023	22.214	-0.237	-0.237	0.000	0.000	0.000	0.000
114	X	114	LYS	1	0.906	0.963	24.760	11.399	11.399	0.000	0.000	0.000	0.000
115	X	115	LYS	1	0.847	0.890	21.865	13.405	13.405	0.000	0.000	0.000	0.000
116	X	116	ARG	1	0.884	0.948	22.512	13.221	13.221	0.000	0.000	0.000	0.000
117	X	117	GLU	-1	-0.875	-0.937	23.805	-12.248	-12.248	0.000	0.000	0.000	0.000
118	X	118	ASN	0	-0.044	-0.033	21.212	-0.153	-0.153	0.000	0.000	0.000	0.000
119	X	119	ASP	-1	-0.801	-0.871	18.633	-15.146	-15.146	0.000	0.000	0.000	0.000
120	X	120	ILE	0	0.009	0.015	12.319	0.008	0.008	0.000	0.000	0.000	0.000
121	X	121	SER	0	-0.009	-0.039	15.999	-0.146	-0.146	0.000	0.000	0.000	0.000
122	X	122	PHE	0	-0.006	-0.037	13.527	-1.224	-1.224	0.000	0.000	0.000	0.000
123	X	123	GLU	-1	-0.990	-0.983	12.344	-20.633	-20.633	0.000	0.000	0.000	0.000
124	X	124	GLU	-1	-0.814	-0.879	11.465	-20.693	-20.693	0.000	0.000	0.000	0.000
125	X	125	GLY	0	0.038	0.013	9.901	-2.347	-2.347	0.000	0.000	0.000	0.000
126	X	126	ARG	1	0.855	0.928	7.845	20.226	20.226	0.000	0.000	0.000	0.000
127	X	127	ARG	1	0.900	0.959	6.755	20.747	20.747	0.000	0.000	0.000	0.000
128	X	128	ILE	0	0.034	0.022	6.473	-4.720	-4.720	0.000	0.000	0.000	0.000
136	X	136	VAL	0	-0.018	-0.005	4.980	2.811	2.811	0.000	0.000	0.000	0.000
137	X	137	LEU	0	-0.018	-0.012	7.459	1.360	1.360	0.000	0.000	0.000	0.000
138	X	138	ILE	0	0.012	0.012	10.094	1.505	1.505	0.000	0.000	0.000	0.000
139	X	139	LEU	0	0.016	0.010	12.761	1.163	1.163	0.000	0.000	0.000	0.000
140	X	140	LEU	0	0.018	0.017	16.497	0.512	0.512	0.000	0.000	0.000	0.000
141	X	141	GLY	0	0.040	0.017	19.285	0.338	0.338	0.000	0.000	0.000	0.000
142	X	142	THR	0	0.000	-0.005	22.930	0.364	0.364	0.000	0.000	0.000	0.000
143	X	143	GLY	0	0.030	0.007	26.329	0.046	0.046	0.000	0.000	0.000	0.000
144	X	144	TRP	0	-0.032	-0.017	29.434	0.044	0.044	0.000	0.000	0.000	0.000
145	X	145	GLY	0	-0.011	-0.002	25.584	-0.004	-0.004	0.000	0.000	0.000	0.000
146	X	146	LEU	0	0.025	0.013	19.633	0.431	0.431	0.000	0.000	0.000	0.000
147	X	147	PRO	0	-0.014	-0.006	24.204	0.220	0.220	0.000	0.000	0.000	0.000
148	X	148	ASP	-1	-0.823	-0.930	24.729	-11.908	-11.908	0.000	0.000	0.000	0.000
149	X	149	GLU	-1	-0.917	-0.968	25.156	-11.489	-11.489	0.000	0.000	0.000	0.000
150	X	150	ILE	0	-0.013	-0.012	20.175	-0.328	-0.328	0.000	0.000	0.000	0.000
151	X	151	LEU	0	-0.051	-0.009	20.599	-0.775	-0.775	0.000	0.000	0.000	0.000
152	X	152	GLU	-1	-0.926	-0.971	20.884	-12.994	-12.994	0.000	0.000	0.000	0.000
153	X	153	ILE	0	-0.064	-0.019	19.137	-0.034	-0.034	0.000	0.000	0.000	0.000
154	X	154	SER	0	-0.043	-0.041	16.591	-1.080	-1.080	0.000	0.000	0.000	0.000
155	X	155	ASP	-1	-0.856	-0.909	12.908	-22.087	-22.087	0.000	0.000	0.000	0.000
156	X	156	TYR	0	0.013	0.000	10.303	-0.544	-0.544	0.000	0.000	0.000	0.000
157	X	157	VAL	0	0.014	0.007	14.703	0.185	0.185	0.000	0.000	0.000	0.000
158	X	158	LEU	0	-0.014	-0.003	12.474	-0.439	-0.439	0.000	0.000	0.000	0.000
159	X	159	GLU	-1	-0.869	-0.930	16.337	-15.215	-15.215	0.000	0.000	0.000	0.000
160	X	160	PRO	0	-0.047	-0.016	18.937	-0.317	-0.317	0.000	0.000	0.000	0.000
161	X	161	ILE	0	0.010	0.002	19.095	0.117	0.117	0.000	0.000	0.000	0.000
162	X	162	ARG	1	0.871	0.915	21.630	11.817	11.817	0.000	0.000	0.000	0.000
163	X	163	ALA	0	0.052	0.032	23.641	0.550	0.550	0.000	0.000	0.000	0.000
164	X	164	GLN	0	0.008	0.010	24.414	0.205	0.205	0.000	0.000	0.000	0.000
165	X	165	SER	0	-0.064	-0.026	28.424	0.279	0.279	0.000	0.000	0.000	0.000
166	X	166	ASP	-1	-0.858	-0.918	30.225	-9.447	-9.447	0.000	0.000	0.000	0.000
167	X	167	PHE	0	-0.039	-0.028	30.478	0.096	0.096	0.000	0.000	0.000	0.000
168	X	168	ASN	0	-0.029	-0.026	25.159	0.196	0.196	0.000	0.000	0.000	0.000
169	X	169	HIS	0	-0.011	0.008	26.376	-0.685	-0.685	0.000	0.000	0.000	0.000
170	X	170	LEU	0	-0.012	-0.005	23.205	0.303	0.303	0.000	0.000	0.000	0.000
171	X	171	SER	0	-0.033	-0.015	26.094	-0.102	-0.102	0.000	0.000	0.000	0.000
172	X	172	VAL	0	0.087	0.027	21.604	-0.333	-0.333	0.000	0.000	0.000	0.000
173	X	173	ARG	1	0.863	0.928	21.371	11.151	11.151	0.000	0.000	0.000	0.000
174	X	174	ALA	0	0.013	0.009	21.249	-0.571	-0.571	0.000	0.000	0.000	0.000
175	X	175	ALA	0	0.000	-0.001	20.747	-0.412	-0.412	0.000	0.000	0.000	0.000
176	X	176	ALA	0	0.047	0.018	17.355	-0.791	-0.791	0.000	0.000	0.000	0.000
177	X	177	ALA	0	0.019	0.006	16.442	-1.170	-1.170	0.000	0.000	0.000	0.000
178	X	178	ILE	0	-0.004	-0.002	16.839	-0.708	-0.708	0.000	0.000	0.000	0.000
179	X	179	ILE	0	-0.035	-0.022	13.465	-0.550	-0.550	0.000	0.000	0.000	0.000
180	X	180	ILE	0	0.000	-0.006	11.752	-1.395	-1.395	0.000	0.000	0.000	0.000
181	X	181	ASP	-1	-0.854	-0.903	11.948	-20.491	-20.491	0.000	0.000	0.000	0.000
182	X	182	ARG	1	0.868	0.938	13.017	16.023	16.023	0.000	0.000	0.000	0.000
183	X	183	LEU	0	-0.028	-0.007	8.973	-0.116	-0.116	0.000	0.000	0.000	0.000
184	X	184	ILE	0	-0.039	-0.001	6.864	-3.619	-3.619	0.000	0.000	0.000	0.000
185	X	185	GLY	0	0.040	0.031	8.882	0.053	0.053	0.000	0.000	0.000	0.000
186	X	186	GLU	-1	-0.916	-0.942	10.062	-19.240	-19.240	0.000	0.000	0.000	0.000
187	X	187	ASN	0	-0.132	-0.076	5.641	0.719	0.719	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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