FMO DATABASE

FMODB ID: KQ193

Calculation Name: 2CX1-A-Xray549

Preferred Name:

Target Type:

Ligand Name: l(+)-tartaric acid

Ligand 3-letter code: TLA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CX1

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YEQ6

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	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1964255.955483
FMO2-HF: Nuclear repulsion	1893050.686719
FMO2-HF: Total energy	-71205.268764
FMO2-MP2: Total energy	-71415.120682

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
12.052	17.984	7.522	-6.547	-6.904	-0.076

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.832 / q_NPA : 0.912

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	2	LEU	0	0.036	0.045	3.432	-1.585	0.695	0.008	-1.124	-1.164	-0.005
13	A	12	LEU	0	0.012	0.006	2.338	2.327	4.137	1.524	-0.888	-2.445	-0.007
14	A	13	GLU	-1	-0.880	-0.929	1.954	-70.262	-68.601	5.991	-4.525	-3.126	-0.064
15	A	14	ALA	0	0.001	-0.002	4.587	5.209	5.390	-0.001	-0.010	-0.169	0.000
4	A	3	TRP	0	0.036	0.001	5.933	0.767	0.767	0.000	0.000	0.000	0.000
5	A	4	ALA	0	0.044	0.040	9.770	0.840	0.840	0.000	0.000	0.000	0.000
6	A	5	ARG	1	0.936	0.965	12.174	16.234	16.234	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.046	-0.022	15.499	-0.481	-0.481	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.003	-0.006	11.927	0.441	0.441	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.018	0.029	13.823	-0.434	-0.434	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.007	0.000	8.646	-1.814	-1.814	0.000	0.000	0.000	0.000
11	A	10	ALA	0	0.042	0.015	7.530	0.882	0.882	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.910	0.942	5.297	26.909	26.909	0.000	0.000	0.000	0.000
16	A	15	ARG	1	0.816	0.880	6.259	22.693	22.693	0.000	0.000	0.000	0.000
17	A	16	ALA	0	0.055	0.030	9.743	0.520	0.520	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.010	-0.001	12.020	0.451	0.451	0.000	0.000	0.000	0.000
19	A	18	SER	0	0.007	-0.024	15.427	0.972	0.972	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.979	0.971	18.325	12.535	12.535	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.956	0.980	21.248	13.186	13.186	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.731	-0.811	16.874	-18.426	-18.426	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.888	0.945	16.693	16.361	16.361	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.953	0.976	20.337	12.088	12.088	0.000	0.000	0.000	0.000
25	A	24	SER	0	0.010	0.002	22.689	0.495	0.495	0.000	0.000	0.000	0.000
26	A	25	LEU	0	0.041	0.021	17.936	0.350	0.350	0.000	0.000	0.000	0.000
27	A	26	LEU	0	-0.019	-0.013	21.998	0.392	0.392	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.873	-0.933	24.393	-10.190	-10.190	0.000	0.000	0.000	0.000
29	A	28	ARG	1	0.777	0.858	21.574	14.088	14.088	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.019	-0.003	21.042	0.098	0.098	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.868	0.914	25.528	10.973	10.973	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.002	0.014	28.720	0.290	0.290	0.000	0.000	0.000	0.000
33	A	32	TYR	0	0.036	0.007	27.343	0.299	0.299	0.000	0.000	0.000	0.000
34	A	33	TYR	0	-0.051	-0.041	24.214	0.032	0.032	0.000	0.000	0.000	0.000
35	A	34	THR	0	-0.023	-0.025	28.955	0.370	0.370	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.860	0.918	27.058	10.328	10.328	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.010	0.001	22.826	-0.248	-0.248	0.000	0.000	0.000	0.000
38	A	37	PRO	0	-0.008	0.009	20.764	0.248	0.248	0.000	0.000	0.000	0.000
39	A	38	PHE	0	0.019	0.013	18.900	-0.109	-0.109	0.000	0.000	0.000	0.000
40	A	39	SER	0	0.026	0.008	20.543	0.343	0.343	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.899	-0.973	20.098	-12.690	-12.690	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.916	0.943	19.801	11.487	11.487	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.027	0.054	16.186	-0.360	-0.360	0.000	0.000	0.000	0.000
44	A	43	ASP	-1	-0.865	-0.939	10.036	-24.243	-24.243	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.026	-0.012	13.132	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.908	0.965	6.472	33.430	33.430	0.000	0.000	0.000	0.000
47	A	46	LEU	0	-0.020	0.015	10.717	0.290	0.290	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.013	-0.018	5.462	-3.434	-3.434	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.912	0.966	7.444	31.704	31.704	0.000	0.000	0.000	0.000
50	A	49	ALA	0	0.011	-0.008	6.345	-6.955	-6.955	0.000	0.000	0.000	0.000
51	A	50	ARG	1	0.968	0.989	7.721	30.351	30.351	0.000	0.000	0.000	0.000
52	A	51	THR	0	-0.010	-0.008	9.354	-1.758	-1.758	0.000	0.000	0.000	0.000
53	A	52	ASP	-1	-0.890	-0.952	12.143	-20.132	-20.132	0.000	0.000	0.000	0.000
54	A	53	SER	0	-0.084	-0.041	15.349	1.283	1.283	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.045	0.026	14.993	1.111	1.111	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.965	-0.986	11.417	-25.990	-25.990	0.000	0.000	0.000	0.000
57	A	56	TYR	0	-0.006	0.006	11.418	2.073	2.073	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.899	-0.962	11.028	-24.848	-24.848	0.000	0.000	0.000	0.000
59	A	58	ILE	0	-0.031	-0.020	10.427	1.886	1.886	0.000	0.000	0.000	0.000
60	A	59	ILE	0	-0.017	-0.005	11.109	-1.799	-1.799	0.000	0.000	0.000	0.000
61	A	60	THR	0	-0.056	-0.036	7.832	0.645	0.645	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.007	-0.028	11.275	0.824	0.824	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.834	-0.923	12.036	-18.113	-18.113	0.000	0.000	0.000	0.000
64	A	63	GLY	0	-0.010	0.004	8.369	-0.306	-0.306	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.041	0.022	8.661	-1.448	-1.448	0.000	0.000	0.000	0.000
66	A	65	PRO	0	0.032	0.024	9.582	0.681	0.681	0.000	0.000	0.000	0.000
67	A	66	CYS	0	-0.052	-0.008	11.465	1.783	1.783	0.000	0.000	0.000	0.000
68	A	67	LEU	0	0.027	-0.006	14.754	1.398	1.398	0.000	0.000	0.000	0.000
69	A	68	PHE	0	0.014	0.012	15.187	-1.271	-1.271	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.819	-0.887	17.158	-14.049	-14.049	0.000	0.000	0.000	0.000
71	A	70	TRP	0	-0.007	0.003	19.434	-0.430	-0.430	0.000	0.000	0.000	0.000
72	A	71	SER	0	0.034	0.005	22.225	0.203	0.203	0.000	0.000	0.000	0.000
73	A	72	ASP	-1	-0.798	-0.874	24.807	-11.428	-11.428	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.044	0.029	24.915	0.362	0.362	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.749	0.883	25.174	10.740	10.740	0.000	0.000	0.000	0.000
76	A	75	ILE	0	0.020	0.005	19.754	-0.522	-0.522	0.000	0.000	0.000	0.000
77	A	76	TYR	0	-0.050	-0.037	20.897	0.884	0.884	0.000	0.000	0.000	0.000
78	A	77	PRO	0	-0.003	0.005	19.369	-0.860	-0.860	0.000	0.000	0.000	0.000
79	A	78	THR	0	0.022	-0.011	14.787	0.748	0.748	0.000	0.000	0.000	0.000
80	A	79	LEU	0	-0.022	-0.025	18.141	0.517	0.517	0.000	0.000	0.000	0.000
81	A	80	GLN	0	-0.010	-0.018	14.096	0.822	0.822	0.000	0.000	0.000	0.000
82	A	81	CYS	0	-0.022	0.005	16.900	0.292	0.292	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.022	-0.008	18.074	0.511	0.511	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.919	0.967	18.388	15.213	15.213	0.000	0.000	0.000	0.000
85	A	84	ALA	0	-0.027	-0.002	16.992	0.293	0.293	0.000	0.000	0.000	0.000
86	A	85	PHE	0	0.019	-0.010	16.865	0.251	0.251	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.034	0.036	21.847	0.580	0.580	0.000	0.000	0.000	0.000
88	A	87	VAL	0	0.013	-0.024	24.233	-0.331	-0.331	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.863	-0.921	26.995	-9.839	-9.839	0.000	0.000	0.000	0.000
90	A	89	TRP	0	-0.052	-0.022	21.993	0.247	0.247	0.000	0.000	0.000	0.000
91	A	90	LEU	0	0.030	0.017	24.960	-0.076	-0.076	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.866	0.961	28.567	9.828	9.828	0.000	0.000	0.000	0.000
93	A	92	GLY	0	0.016	0.000	31.331	0.378	0.378	0.000	0.000	0.000	0.000
94	A	93	VAL	0	-0.045	-0.007	29.380	-0.398	-0.398	0.000	0.000	0.000	0.000
95	A	94	VAL	0	-0.013	-0.005	32.140	0.357	0.357	0.000	0.000	0.000	0.000
96	A	95	LEU	0	0.002	0.020	32.938	-0.299	-0.299	0.000	0.000	0.000	0.000
97	A	96	VAL	0	0.003	-0.013	32.387	0.247	0.247	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.774	-0.889	35.274	-8.212	-8.212	0.000	0.000	0.000	0.000
99	A	98	LYS	1	1.000	0.983	34.611	8.151	8.151	0.000	0.000	0.000	0.000
100	A	99	GLY	0	0.008	0.010	34.565	-0.210	-0.210	0.000	0.000	0.000	0.000
101	A	100	ALA	0	0.010	0.000	35.038	-0.203	-0.203	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.014	0.005	30.888	-0.299	-0.299	0.000	0.000	0.000	0.000
103	A	102	ILE	0	-0.006	-0.002	30.152	-0.394	-0.394	0.000	0.000	0.000	0.000
104	A	103	ALA	0	-0.019	-0.006	30.864	-0.230	-0.230	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.023	-0.015	28.719	-0.230	-0.230	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.022	0.007	26.294	-0.401	-0.401	0.000	0.000	0.000	0.000
107	A	106	LYS	1	0.934	0.971	26.151	9.158	9.158	0.000	0.000	0.000	0.000
108	A	107	GLY	0	-0.002	0.007	26.873	-0.239	-0.239	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.047	-0.014	27.665	0.050	0.050	0.000	0.000	0.000	0.000
110	A	109	HIS	0	0.028	0.004	30.137	-0.275	-0.275	0.000	0.000	0.000	0.000
111	A	110	LEU	0	0.024	0.026	32.308	0.163	0.163	0.000	0.000	0.000	0.000
112	A	111	MET	0	0.002	-0.003	34.216	0.043	0.043	0.000	0.000	0.000	0.000
113	A	112	ILE	0	0.043	0.021	37.894	-0.068	-0.068	0.000	0.000	0.000	0.000
114	A	113	PRO	0	-0.024	-0.014	40.543	0.011	0.011	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.000	0.017	37.934	0.084	0.084	0.000	0.000	0.000	0.000
116	A	115	VAL	0	-0.022	-0.012	36.854	-0.207	-0.207	0.000	0.000	0.000	0.000
117	A	116	VAL	0	-0.028	-0.025	37.832	0.245	0.245	0.000	0.000	0.000	0.000
118	A	117	GLY	0	0.033	0.017	38.711	0.179	0.179	0.000	0.000	0.000	0.000
119	A	118	VAL	0	-0.049	-0.015	37.129	-0.243	-0.243	0.000	0.000	0.000	0.000
120	A	119	GLU	-1	-0.733	-0.826	33.892	-8.787	-8.787	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.024	0.007	35.091	-0.242	-0.242	0.000	0.000	0.000	0.000
122	A	121	SER	0	-0.051	-0.027	35.910	0.257	0.257	0.000	0.000	0.000	0.000
123	A	122	PHE	0	-0.011	0.001	34.474	-0.184	-0.184	0.000	0.000	0.000	0.000
124	A	123	THR	0	0.015	0.003	36.311	0.271	0.271	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.883	0.925	36.124	8.075	8.075	0.000	0.000	0.000	0.000
126	A	125	GLY	0	0.005	0.003	33.996	0.058	0.058	0.000	0.000	0.000	0.000
127	A	126	ASP	-1	-0.791	-0.883	32.183	-9.591	-9.591	0.000	0.000	0.000	0.000
128	A	127	VAL	0	-0.040	-0.016	25.677	0.002	0.002	0.000	0.000	0.000	0.000
129	A	128	VAL	0	-0.008	0.000	29.046	0.114	0.114	0.000	0.000	0.000	0.000
130	A	129	ALA	0	0.013	0.000	26.349	-0.393	-0.393	0.000	0.000	0.000	0.000
131	A	130	ALA	0	-0.011	0.001	28.153	0.434	0.434	0.000	0.000	0.000	0.000
132	A	131	LEU	0	0.026	0.000	27.869	-0.405	-0.405	0.000	0.000	0.000	0.000
133	A	132	TYR	0	-0.021	-0.011	29.980	0.358	0.358	0.000	0.000	0.000	0.000
134	A	133	HIS	0	0.014	-0.014	32.005	-0.083	-0.083	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.978	-0.972	34.334	-8.161	-8.161	0.000	0.000	0.000	0.000
136	A	135	THR	0	0.000	0.003	29.781	-0.154	-0.154	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.818	0.876	29.922	9.042	9.042	0.000	0.000	0.000	0.000
138	A	137	THR	0	0.029	0.010	25.167	-0.419	-0.419	0.000	0.000	0.000	0.000
139	A	138	PRO	0	-0.013	-0.011	24.017	0.266	0.266	0.000	0.000	0.000	0.000
140	A	139	VAL	0	0.000	-0.001	24.414	-0.437	-0.437	0.000	0.000	0.000	0.000
141	A	140	MET	0	-0.057	-0.022	25.149	-0.270	-0.270	0.000	0.000	0.000	0.000
142	A	141	VAL	0	0.038	0.036	22.701	0.363	0.363	0.000	0.000	0.000	0.000
143	A	142	GLY	0	0.061	0.002	25.405	-0.177	-0.177	0.000	0.000	0.000	0.000
144	A	143	VAL	0	-0.055	-0.003	27.958	0.021	0.021	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.014	0.022	30.801	0.167	0.167	0.000	0.000	0.000	0.000
146	A	145	GLU	-1	-0.798	-0.905	34.286	-8.863	-8.863	0.000	0.000	0.000	0.000
147	A	146	VAL	0	-0.022	-0.017	36.991	0.242	0.242	0.000	0.000	0.000	0.000
148	A	147	ASP	-1	-0.793	-0.891	38.405	-7.900	-7.900	0.000	0.000	0.000	0.000
149	A	148	SER	0	-0.027	-0.022	37.942	0.173	0.173	0.000	0.000	0.000	0.000
150	A	149	SER	0	0.029	0.006	39.681	0.069	0.069	0.000	0.000	0.000	0.000
151	A	150	ALA	0	0.026	0.010	42.930	0.195	0.195	0.000	0.000	0.000	0.000
152	A	151	LEU	0	0.007	-0.004	37.589	0.092	0.092	0.000	0.000	0.000	0.000
153	A	152	GLU	-1	-0.799	-0.898	41.778	-7.290	-7.290	0.000	0.000	0.000	0.000
154	A	153	LYS	1	0.887	0.975	43.599	6.635	6.635	0.000	0.000	0.000	0.000
155	A	154	LEU	0	0.061	0.028	43.322	0.018	0.018	0.000	0.000	0.000	0.000
156	A	155	TYR	0	-0.036	-0.021	41.732	0.045	0.045	0.000	0.000	0.000	0.000
157	A	156	ARG	1	0.783	0.868	43.629	7.017	7.017	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.890	-0.950	46.852	-6.391	-6.391	0.000	0.000	0.000	0.000
159	A	158	LYS	1	0.809	0.910	42.050	7.443	7.443	0.000	0.000	0.000	0.000
160	A	159	ALA	0	0.051	0.043	45.797	0.035	0.035	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.889	0.920	44.098	6.569	6.569	0.000	0.000	0.000	0.000
162	A	161	GLY	0	0.070	0.031	42.007	0.085	0.085	0.000	0.000	0.000	0.000
163	A	162	ARG	1	0.808	0.895	34.066	8.881	8.881	0.000	0.000	0.000	0.000
164	A	163	ALA	0	0.031	0.020	36.803	0.120	0.120	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.008	0.005	30.812	-0.039	-0.039	0.000	0.000	0.000	0.000
166	A	165	ARG	1	0.891	0.956	29.619	10.099	10.099	0.000	0.000	0.000	0.000
167	A	166	ARG	1	0.889	0.929	25.470	11.139	11.139	0.000	0.000	0.000	0.000
168	A	167	VAL	0	-0.083	-0.028	22.822	0.110	0.110	0.000	0.000	0.000	0.000
169	A	168	HIS	0	0.013	-0.007	18.129	-0.520	-0.520	0.000	0.000	0.000	0.000
170	A	169	ARG	1	0.840	0.922	22.030	13.341	13.341	0.000	0.000	0.000	0.000
171	A	170	LEU	0	0.036	0.017	21.520	-0.607	-0.607	0.000	0.000	0.000	0.000
172	A	171	GLY	0	0.027	0.019	20.380	0.499	0.499	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.807	-0.884	18.948	-15.155	-15.155	0.000	0.000	0.000	0.000
174	A	173	ALA	0	0.056	0.012	16.768	-0.532	-0.532	0.000	0.000	0.000	0.000
175	A	174	LEU	0	0.039	0.023	13.924	-1.354	-1.354	0.000	0.000	0.000	0.000
176	A	175	TRP	0	-0.035	-0.006	14.599	-1.081	-1.081	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.851	-0.962	15.201	-17.350	-17.350	0.000	0.000	0.000	0.000
178	A	177	LEU	0	0.004	0.019	8.566	-1.217	-1.217	0.000	0.000	0.000	0.000
179	A	178	ALA	0	-0.004	-0.010	10.460	-2.103	-2.103	0.000	0.000	0.000	0.000
180	A	179	GLN	0	-0.051	-0.024	11.515	-0.550	-0.550	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.898	-0.944	8.431	-24.378	-24.378	0.000	0.000	0.000	0.000
182	A	181	VAL	0	-0.049	-0.037	6.194	-2.544	-2.544	0.000	0.000	0.000	0.000
183	A	182	GLY	0	-0.049	-0.024	6.764	-1.638	-1.638	0.000	0.000	0.000	0.000
184	A	183	LYS	0	-0.096	-0.017	7.485	-5.240	-5.240	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)