FMO DATABASE

FMODB ID: 19R5Z

Calculation Name: 5BP7-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s-adenosyl-l-homocysteine | chloride ion

Ligand 3-letter code: SAH | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5BP7

Chain ID: A

ChEMBL ID:

UniProt ID: Q74AD5

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	249
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3105734.85003
FMO2-HF: Nuclear repulsion	3009693.979631
FMO2-HF: Total energy	-96040.870399
FMO2-MP2: Total energy	-96319.212295

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-87.901	-83.554	2.522	-1.559	-5.31	-0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / q_NPA : 0.922

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	3	ASP	-1	-0.810	-0.909	3.140	-40.601	-38.658	0.440	-0.284	-2.099	-0.006
4	A	4	ILE	0	-0.003	0.013	5.398	0.786	0.844	-0.001	-0.006	-0.050	0.000
70	A	70	GLN	0	-0.062	-0.048	2.590	-5.661	-4.185	1.002	-0.889	-1.590	-0.012
71	A	71	LEU	0	-0.004	0.007	5.261	2.099	2.145	-0.001	0.000	-0.045	0.000
93	A	93	HIS	1	0.811	0.923	2.257	39.753	40.577	1.082	-0.380	-1.526	-0.001
5	A	5	PRO	0	0.013	-0.001	8.557	-2.016	-2.016	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.856	0.874	9.155	26.839	26.839	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.071	0.054	11.210	1.058	1.058	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.048	0.036	13.106	1.172	1.172	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.002	-0.005	9.337	1.307	1.307	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.034	-0.005	12.334	0.925	0.925	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.023	-0.049	15.415	1.170	1.170	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.761	-0.859	16.026	-15.485	-15.485	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.023	-0.009	14.835	0.198	0.198	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.028	-0.009	15.808	0.046	0.046	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.066	-0.024	18.076	0.380	0.380	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.937	0.973	17.740	11.475	11.475	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.005	-0.003	18.860	-0.408	-0.408	0.000	0.000	0.000	0.000
18	A	18	HIS	1	0.794	0.871	15.513	17.275	17.275	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.075	0.025	19.472	-0.174	-0.174	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.012	0.030	22.842	0.186	0.186	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.025	-0.017	25.002	0.535	0.535	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.031	0.009	26.396	-0.304	-0.304	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.049	-0.003	26.095	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.875	-0.895	27.811	-8.692	-8.692	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.849	0.912	29.626	9.155	9.155	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.029	0.006	23.229	0.023	0.023	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.005	0.000	27.796	-0.078	-0.078	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.032	-0.036	30.023	0.203	0.203	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.030	-0.008	26.972	0.137	0.137	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.023	0.010	29.410	0.073	0.073	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.004	-0.011	29.932	0.164	0.164	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.028	-0.007	33.626	0.205	0.205	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.024	-0.024	28.823	0.154	0.154	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.837	0.930	32.890	7.752	7.752	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.005	0.014	28.092	0.040	0.040	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.901	-0.936	32.102	-7.857	-7.857	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.010	-0.002	31.079	-0.294	-0.294	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.025	-0.013	28.804	0.146	0.146	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.059	-0.034	27.849	-0.090	-0.090	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.816	0.908	19.350	12.303	12.303	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.007	-0.009	22.018	0.168	0.168	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.022	-0.008	17.808	-0.375	-0.375	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.849	-0.948	17.932	-14.068	-14.068	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.023	-0.011	15.598	-0.980	-0.980	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.024	0.009	13.730	0.230	0.230	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.026	-0.009	13.653	0.437	0.437	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.022	0.004	13.212	0.726	0.726	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.070	-0.050	12.999	-0.750	-0.750	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.033	0.012	14.919	0.612	0.612	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.751	-0.841	16.685	-11.705	-11.705	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.020	0.025	20.282	0.610	0.610	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.042	0.026	17.478	0.396	0.396	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.034	-0.013	18.653	0.289	0.289	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.044	-0.039	21.550	0.515	0.515	0.000	0.000	0.000	0.000
55	A	55	TRP	0	0.041	0.000	24.582	0.319	0.319	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.007	-0.001	23.324	0.338	0.338	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.775	0.858	25.310	10.341	10.341	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.853	-0.891	27.392	-9.357	-9.357	0.000	0.000	0.000	0.000
59	A	59	HIS	0	0.011	0.002	28.840	0.388	0.388	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.047	0.035	29.032	0.127	0.127	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.053	0.002	23.557	0.022	0.022	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.019	0.008	23.748	-0.092	-0.092	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.055	0.005	21.071	0.127	0.127	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.060	-0.019	15.535	-0.094	-0.094	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.064	0.043	15.167	0.381	0.381	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.020	-0.007	10.683	-0.808	-0.808	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.800	-0.901	9.946	-21.951	-21.951	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.071	0.038	7.733	-1.829	-1.829	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.006	0.008	6.727	-4.309	-4.309	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.021	-0.004	8.793	1.433	1.433	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.058	0.011	7.349	1.524	1.524	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.035	-0.015	8.667	1.096	1.096	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.017	-0.012	10.255	1.369	1.369	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.029	0.028	12.743	1.068	1.068	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.896	0.961	9.079	21.485	21.485	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.048	0.024	14.323	0.793	0.793	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.739	0.825	16.467	12.973	12.973	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.056	0.008	17.570	0.688	0.688	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.981	-0.985	17.162	-13.506	-13.506	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.923	-0.945	20.388	-11.509	-11.509	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.071	-0.048	22.175	0.572	0.572	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.014	0.010	23.536	0.343	0.343	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.023	-0.018	21.336	0.253	0.253	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.002	-0.011	18.651	-0.252	-0.252	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.933	-0.961	19.344	-11.138	-11.138	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.826	0.918	22.062	10.162	10.162	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.020	-0.007	18.662	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.012	0.008	14.319	-0.448	-0.448	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.017	0.004	11.817	-0.228	-0.228	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.024	-0.025	9.305	-0.795	-0.795	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.002	-0.024	6.556	-0.727	-0.727	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.832	-0.899	7.695	-24.161	-24.161	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.012	0.003	10.422	0.986	0.986	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.032	-0.033	13.750	1.842	1.842	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.025	-0.008	15.795	-0.264	-0.264	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.037	-0.020	14.158	0.594	0.594	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.001	-0.009	17.244	0.633	0.633	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.009	-0.011	19.616	-0.476	-0.476	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.902	-0.949	20.770	-11.925	-11.925	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.889	-0.948	22.015	-10.981	-10.981	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.818	0.917	23.342	10.959	10.959	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.010	0.006	23.431	0.241	0.241	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.021	-0.011	25.554	0.296	0.296	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.000	-0.002	25.337	0.239	0.239	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.019	0.015	23.141	-0.409	-0.409	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.009	0.001	21.478	0.319	0.319	0.000	0.000	0.000	0.000
110	A	110	CYS	0	0.035	0.029	19.692	-0.776	-0.776	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.000	0.002	19.921	0.580	0.580	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.028	0.028	20.189	-0.356	-0.356	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.010	0.000	16.797	-0.396	-0.396	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.004	-0.034	18.788	-0.707	-0.707	0.000	0.000	0.000	0.000
115	A	115	TRP	0	0.007	0.009	15.302	0.526	0.526	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.037	-0.016	15.300	-0.266	-0.266	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.007	0.004	18.124	-0.145	-0.145	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.047	-0.024	21.022	0.618	0.618	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.029	0.018	22.537	0.525	0.525	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.024	0.015	24.842	-0.065	-0.065	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.014	0.005	26.884	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.046	0.023	25.583	0.169	0.169	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.011	-0.017	21.745	-0.505	-0.505	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.002	0.000	23.829	-0.032	-0.032	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.826	-0.866	26.828	-11.062	-11.062	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.007	-0.002	19.113	0.146	0.146	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.012	-0.016	20.894	-0.049	-0.049	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.024	0.008	24.023	0.219	0.219	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.779	0.865	24.555	11.510	11.510	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.000	0.008	22.081	-0.191	-0.191	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.049	0.003	24.311	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.877	0.942	27.379	9.157	9.157	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.037	-0.007	30.126	0.065	0.065	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.024	0.018	33.756	0.020	0.020	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.001	0.008	30.394	0.056	0.056	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.004	-0.006	29.513	0.140	0.140	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.003	0.000	25.950	-0.354	-0.354	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.025	-0.015	24.807	0.290	0.290	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.029	0.008	24.539	-0.545	-0.545	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.035	-0.015	24.080	0.422	0.422	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.808	-0.902	24.105	-12.684	-12.684	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.017	-0.016	25.526	0.419	0.419	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.012	-0.007	28.576	0.254	0.254	0.000	0.000	0.000	0.000
144	A	144	TRP	0	-0.029	-0.024	31.157	-0.038	-0.038	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.860	0.924	35.017	8.566	8.566	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.030	-0.023	36.831	0.351	0.351	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.028	0.006	37.649	-0.227	-0.227	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.005	0.018	34.724	0.165	0.165	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.024	-0.010	37.440	0.038	0.038	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.019	-0.003	37.448	0.077	0.077	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.711	-0.834	33.031	-9.691	-9.691	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.939	-0.958	32.554	-9.607	-9.607	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.028	-0.005	32.802	-0.237	-0.237	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.032	0.020	31.563	-0.179	-0.179	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.943	0.978	27.379	10.739	10.739	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.009	0.006	28.152	-0.398	-0.398	0.000	0.000	0.000	0.000
157	A	157	CYS	0	-0.124	-0.057	29.393	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.054	-0.025	23.139	-0.289	-0.289	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.013	0.033	24.736	-0.487	-0.487	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.109	-0.072	23.267	-0.106	-0.106	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.042	-0.027	27.041	0.400	0.400	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.047	-0.073	30.700	-0.144	-0.144	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.069	-0.035	32.339	0.045	0.045	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.791	-0.884	26.699	-11.895	-11.895	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.023	0.002	26.252	-0.210	-0.210	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.033	0.023	31.524	0.328	0.328	0.000	0.000	0.000	0.000
167	A	167	MET	0	0.029	0.014	34.616	-0.110	-0.110	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.048	0.032	34.916	0.021	0.021	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.002	-0.017	36.928	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.803	-0.869	37.407	-8.192	-8.192	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.001	0.011	30.965	-0.065	-0.065	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.023	0.014	34.908	-0.078	-0.078	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.013	-0.006	36.798	0.051	0.051	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.076	-0.049	33.997	-0.049	-0.049	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.047	0.011	30.033	-0.072	-0.072	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.037	0.029	34.778	0.038	0.038	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.762	0.840	37.652	8.343	8.343	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.037	-0.018	31.504	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.013	0.007	35.119	-0.099	-0.099	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.010	-0.013	30.866	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.833	-0.893	35.841	-7.506	-7.506	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.027	-0.029	34.433	-0.256	-0.256	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.040	-0.026	34.137	0.234	0.234	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.863	-0.950	33.733	-8.057	-8.057	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.058	-0.018	32.600	-0.279	-0.279	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.018	0.009	30.690	0.216	0.216	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.007	0.001	30.775	-0.356	-0.356	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.009	-0.008	29.431	0.091	0.091	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.827	-0.911	31.387	-8.736	-8.736	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.061	-0.066	32.335	-0.144	-0.144	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.864	-0.918	32.736	-8.774	-8.774	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.034	-0.024	29.910	-0.272	-0.272	0.000	0.000	0.000	0.000
193	A	193	TRP	0	0.028	-0.017	25.809	-0.636	-0.636	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.813	-0.841	28.002	-9.817	-9.817	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.817	0.909	27.274	10.073	10.073	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.006	0.001	19.841	-0.072	-0.072	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.763	-0.883	23.544	-13.346	-13.346	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.001	-0.009	25.323	-0.231	-0.231	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.050	-0.016	23.797	0.035	0.035	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.844	0.929	20.379	13.972	13.972	0.000	0.000	0.000	0.000
201	A	201	TRP	0	0.046	0.021	22.708	-0.045	-0.045	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.014	-0.003	25.516	0.043	0.043	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.029	-0.017	19.084	0.082	0.082	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.011	0.000	20.981	-0.249	-0.249	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.808	0.890	22.100	10.651	10.651	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.952	0.963	23.077	11.710	11.710	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.029	0.022	16.247	0.256	0.256	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.001	-0.002	20.817	-0.122	-0.122	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.861	-0.909	23.095	-10.924	-10.924	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.044	-0.014	21.443	0.243	0.243	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.100	-0.044	17.956	-1.052	-1.052	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.023	0.001	20.918	-0.388	-0.388	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.922	-0.954	21.677	-13.173	-13.173	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.783	-0.853	15.383	-21.642	-21.642	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.899	-0.949	15.643	-15.857	-15.857	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.031	-0.028	13.066	0.386	0.386	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.005	0.005	17.333	0.607	0.607	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.975	0.979	20.648	13.690	13.690	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.905	-0.956	17.693	-17.196	-17.196	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.038	0.009	18.604	0.614	0.614	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.896	0.939	21.310	11.887	11.887	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.010	0.017	24.030	0.675	0.675	0.000	0.000	0.000	0.000
223	A	223	GLN	0	0.040	0.017	19.172	0.761	0.761	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.046	-0.009	24.533	0.505	0.505	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.064	-0.037	26.402	0.550	0.550	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.038	-0.018	27.366	0.311	0.311	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.794	-0.863	24.557	-12.262	-12.262	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.011	-0.007	27.973	0.218	0.218	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.016	0.014	31.000	0.277	0.277	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.778	0.858	26.142	12.228	12.228	0.000	0.000	0.000	0.000
231	A	231	TYR	0	-0.009	-0.057	28.867	0.114	0.114	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.012	-0.010	30.723	0.170	0.170	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.053	-0.027	34.349	0.345	0.345	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.030	-0.006	31.787	0.259	0.259	0.000	0.000	0.000	0.000
235	A	235	THR	0	0.041	0.025	28.211	0.153	0.153	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.844	0.907	31.358	9.000	9.000	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.855	-0.909	33.446	-7.953	-7.953	0.000	0.000	0.000	0.000
238	A	238	TYR	0	0.004	-0.008	34.693	0.230	0.230	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.010	0.009	27.859	0.040	0.040	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.012	0.018	32.225	0.073	0.073	0.000	0.000	0.000	0.000
241	A	241	TRP	0	0.053	0.001	23.601	-0.144	-0.144	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.011	-0.008	28.810	0.414	0.414	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.010	0.014	25.889	-0.385	-0.385	0.000	0.000	0.000	0.000
244	A	244	PHE	0	0.001	-0.006	28.320	0.487	0.487	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.009	0.009	29.213	-0.363	-0.363	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.011	-0.010	29.499	0.338	0.338	0.000	0.000	0.000	0.000
247	A	247	MET	0	-0.008	-0.002	31.644	-0.124	-0.124	0.000	0.000	0.000	0.000
248	A	248	PRO	0	-0.033	-0.010	32.627	0.055	0.055	0.000	0.000	0.000	0.000
249	A	249	ARG	0	-0.086	-0.039	35.229	0.062	0.062	0.000	0.000	0.000	0.000

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