FMO DATABASE

FMODB ID: Q478Y

Calculation Name: 2HIY-C-Xray549

Preferred Name:

Target Type:

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HIY

Chain ID: C

ChEMBL ID:

UniProt ID: A0A0H2

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	181
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2047327.394034
FMO2-HF: Nuclear repulsion	1975001.458981
FMO2-HF: Total energy	-72325.935053
FMO2-MP2: Total energy	-72541.346897

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(C:0:ALA)

Summations of interaction energy for fragment #1(C:0: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.
-76.365	-74.434	0.012	-0.779	-1.163	-0.001

Interaction energy analysis for fragmet #1(C:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.924

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	C	2	THR	0	0.018	0.025	3.489	-0.996	0.470	0.009	-0.604	-0.870	-0.001
51	C	50	ILE	0	0.017	0.000	3.795	-8.124	-7.896	0.004	-0.100	-0.132	0.000
52	C	51	ASP	-1	-0.856	-0.903	4.094	-37.454	-37.217	-0.001	-0.075	-0.161	0.000
4	C	3	ARG	1	0.779	0.888	5.609	26.694	26.694	0.000	0.000	0.000	0.000
5	C	4	TYR	0	0.039	0.009	6.523	0.937	0.937	0.000	0.000	0.000	0.000
6	C	5	ALA	0	-0.017	-0.011	11.776	1.434	1.434	0.000	0.000	0.000	0.000
7	C	6	LEU	0	-0.003	0.014	15.520	-0.276	-0.276	0.000	0.000	0.000	0.000
8	C	7	LEU	0	-0.025	-0.012	17.500	0.895	0.895	0.000	0.000	0.000	0.000
9	C	8	VAL	0	0.052	0.037	21.061	0.004	0.004	0.000	0.000	0.000	0.000
10	C	9	ARG	1	0.964	0.992	24.069	10.996	10.996	0.000	0.000	0.000	0.000
11	C	10	GLY	0	-0.036	-0.018	27.636	0.112	0.112	0.000	0.000	0.000	0.000
12	C	11	ILE	0	0.030	0.021	26.650	0.303	0.303	0.000	0.000	0.000	0.000
13	C	12	ASN	0	-0.081	-0.058	29.862	0.368	0.368	0.000	0.000	0.000	0.000
14	C	13	VAL	0	0.022	0.015	32.927	0.235	0.235	0.000	0.000	0.000	0.000
15	C	14	GLY	0	0.003	-0.010	35.705	0.003	0.003	0.000	0.000	0.000	0.000
16	C	15	GLY	0	0.006	0.004	38.884	0.127	0.127	0.000	0.000	0.000	0.000
17	C	16	LYS	1	0.897	0.963	35.381	9.047	9.047	0.000	0.000	0.000	0.000
18	C	17	ASN	0	-0.033	-0.024	31.925	0.087	0.087	0.000	0.000	0.000	0.000
19	C	18	LYS	1	0.986	1.004	31.725	9.253	9.253	0.000	0.000	0.000	0.000
20	C	19	VAL	0	0.070	0.036	25.981	-0.107	-0.107	0.000	0.000	0.000	0.000
21	C	20	VAL	0	-0.005	0.015	29.357	0.093	0.093	0.000	0.000	0.000	0.000
22	C	21	MET	0	-0.003	0.000	25.610	-0.554	-0.554	0.000	0.000	0.000	0.000
23	C	22	ALA	0	-0.041	-0.029	24.943	-0.521	-0.521	0.000	0.000	0.000	0.000
24	C	23	GLU	-1	-0.899	-0.941	25.689	-10.863	-10.863	0.000	0.000	0.000	0.000
25	C	24	LEU	0	0.072	0.038	21.865	-0.415	-0.415	0.000	0.000	0.000	0.000
26	C	25	ARG	1	0.899	0.943	20.687	12.994	12.994	0.000	0.000	0.000	0.000
27	C	26	GLN	0	0.007	0.031	20.463	-1.076	-1.076	0.000	0.000	0.000	0.000
28	C	27	GLU	-1	-0.810	-0.901	21.742	-13.106	-13.106	0.000	0.000	0.000	0.000
29	C	28	LEU	0	0.017	-0.005	17.382	-0.501	-0.501	0.000	0.000	0.000	0.000
30	C	29	THR	0	-0.037	-0.033	16.892	-1.266	-1.266	0.000	0.000	0.000	0.000
31	C	30	ASN	0	-0.064	-0.037	17.437	-0.680	-0.680	0.000	0.000	0.000	0.000
32	C	31	LEU	0	-0.051	-0.007	16.782	0.104	0.104	0.000	0.000	0.000	0.000
33	C	32	GLY	0	-0.011	-0.001	14.161	-0.944	-0.944	0.000	0.000	0.000	0.000
34	C	33	LEU	0	-0.065	-0.017	11.723	-2.486	-2.486	0.000	0.000	0.000	0.000
35	C	34	GLU	-1	-0.855	-0.948	9.560	-28.641	-28.641	0.000	0.000	0.000	0.000
36	C	35	LYS	1	0.790	0.862	11.007	24.154	24.154	0.000	0.000	0.000	0.000
37	C	36	VAL	0	0.048	0.050	14.935	-0.088	-0.088	0.000	0.000	0.000	0.000
38	C	37	GLU	-1	-0.842	-0.909	17.082	-15.725	-15.725	0.000	0.000	0.000	0.000
39	C	38	SER	0	0.030	0.001	19.578	-0.159	-0.159	0.000	0.000	0.000	0.000
40	C	39	TYR	0	-0.027	-0.006	22.146	0.515	0.515	0.000	0.000	0.000	0.000
41	C	40	ILE	0	0.000	0.001	24.332	0.126	0.126	0.000	0.000	0.000	0.000
42	C	41	ASN	0	0.049	0.010	27.039	-0.503	-0.503	0.000	0.000	0.000	0.000
43	C	42	SER	0	0.008	0.011	27.978	-0.048	-0.048	0.000	0.000	0.000	0.000
44	C	43	GLY	0	0.066	0.037	24.774	-0.027	-0.027	0.000	0.000	0.000	0.000
45	C	44	ASN	0	-0.019	-0.014	21.742	-0.331	-0.331	0.000	0.000	0.000	0.000
46	C	45	ILE	0	0.022	0.011	17.953	0.524	0.524	0.000	0.000	0.000	0.000
47	C	46	PHE	0	0.005	0.001	15.797	-0.194	-0.194	0.000	0.000	0.000	0.000
48	C	47	PHE	0	0.022	0.017	10.741	1.101	1.101	0.000	0.000	0.000	0.000
49	C	48	THR	0	0.038	0.016	8.003	0.048	0.048	0.000	0.000	0.000	0.000
50	C	49	SER	0	0.059	0.028	7.851	2.191	2.191	0.000	0.000	0.000	0.000
53	C	52	SER	0	-0.033	-0.041	6.404	-2.020	-2.020	0.000	0.000	0.000	0.000
54	C	53	LYS	1	0.871	0.906	7.228	25.574	25.574	0.000	0.000	0.000	0.000
55	C	54	ALA	0	0.035	0.022	9.992	2.194	2.194	0.000	0.000	0.000	0.000
56	C	55	GLN	0	0.092	0.062	8.866	-1.500	-1.500	0.000	0.000	0.000	0.000
57	C	56	LEU	0	-0.029	-0.015	8.621	1.869	1.869	0.000	0.000	0.000	0.000
58	C	57	VAL	0	-0.010	0.002	12.384	1.455	1.455	0.000	0.000	0.000	0.000
59	C	58	GLU	-1	-0.861	-0.924	15.375	-17.432	-17.432	0.000	0.000	0.000	0.000
60	C	59	LYS	1	0.816	0.923	12.185	24.954	24.954	0.000	0.000	0.000	0.000
61	C	60	LEU	0	-0.013	-0.013	15.378	1.067	1.067	0.000	0.000	0.000	0.000
62	C	61	GLU	-1	-0.916	-0.962	18.183	-14.616	-14.616	0.000	0.000	0.000	0.000
63	C	62	THR	0	-0.046	-0.033	19.804	1.084	1.084	0.000	0.000	0.000	0.000
64	C	63	PHE	0	-0.034	-0.013	20.264	0.663	0.663	0.000	0.000	0.000	0.000
65	C	64	PHE	0	0.008	-0.023	20.405	0.646	0.646	0.000	0.000	0.000	0.000
66	C	65	ALA	0	-0.005	-0.004	24.127	0.644	0.644	0.000	0.000	0.000	0.000
67	C	66	VAL	0	-0.046	-0.011	25.623	0.564	0.564	0.000	0.000	0.000	0.000
68	C	67	HIS	0	-0.005	-0.001	24.467	0.725	0.725	0.000	0.000	0.000	0.000
69	C	68	TYR	0	-0.092	-0.072	25.050	0.557	0.557	0.000	0.000	0.000	0.000
70	C	69	PRO	0	0.076	0.049	27.654	-0.154	-0.154	0.000	0.000	0.000	0.000
71	C	70	PHE	0	-0.039	-0.029	29.308	0.227	0.227	0.000	0.000	0.000	0.000
72	C	71	ILE	0	-0.070	-0.036	23.886	0.154	0.154	0.000	0.000	0.000	0.000
73	C	72	GLN	0	-0.034	-0.018	25.702	-0.160	-0.160	0.000	0.000	0.000	0.000
74	C	73	SER	0	-0.009	-0.010	24.204	-0.048	-0.048	0.000	0.000	0.000	0.000
75	C	74	PHE	0	-0.010	-0.005	16.960	0.227	0.227	0.000	0.000	0.000	0.000
76	C	75	SER	0	0.011	-0.011	19.427	0.095	0.095	0.000	0.000	0.000	0.000
77	C	76	LEU	0	-0.025	-0.003	12.646	0.014	0.014	0.000	0.000	0.000	0.000
78	C	77	LEU	0	-0.028	-0.002	13.482	-0.137	-0.137	0.000	0.000	0.000	0.000
79	C	78	SER	0	0.025	-0.016	9.162	-0.271	-0.271	0.000	0.000	0.000	0.000
80	C	79	LEU	0	-0.019	-0.007	9.407	2.720	2.720	0.000	0.000	0.000	0.000
81	C	80	GLU	-1	-0.837	-0.930	7.251	-33.611	-33.611	0.000	0.000	0.000	0.000
82	C	81	ASP	-1	-0.816	-0.884	10.733	-22.750	-22.750	0.000	0.000	0.000	0.000
83	C	82	PHE	0	-0.016	0.001	13.514	1.864	1.864	0.000	0.000	0.000	0.000
84	C	83	GLU	-1	-0.895	-0.958	12.453	-20.500	-20.500	0.000	0.000	0.000	0.000
85	C	84	ALA	0	0.030	0.010	14.777	1.183	1.183	0.000	0.000	0.000	0.000
86	C	85	GLU	-1	-0.875	-0.951	16.488	-14.228	-14.228	0.000	0.000	0.000	0.000
87	C	86	LEU	0	-0.055	-0.031	17.972	0.967	0.967	0.000	0.000	0.000	0.000
88	C	87	GLU	-1	-0.941	-0.968	18.296	-14.205	-14.205	0.000	0.000	0.000	0.000
89	C	88	ASN	0	-0.064	-0.033	20.941	0.814	0.814	0.000	0.000	0.000	0.000
90	C	89	LEU	0	-0.010	0.010	23.494	0.351	0.351	0.000	0.000	0.000	0.000
91	C	90	PRO	0	0.012	0.019	25.530	0.433	0.433	0.000	0.000	0.000	0.000
92	C	91	ALA	0	0.021	0.000	29.172	0.095	0.095	0.000	0.000	0.000	0.000
93	C	92	TRP	0	-0.020	-0.028	31.483	0.232	0.232	0.000	0.000	0.000	0.000
94	C	93	TRP	0	0.030	0.025	26.078	0.362	0.362	0.000	0.000	0.000	0.000
95	C	94	SER	0	0.033	0.008	30.162	0.056	0.056	0.000	0.000	0.000	0.000
96	C	95	ARG	1	0.922	0.971	31.339	8.989	8.989	0.000	0.000	0.000	0.000
97	C	96	ASP	-1	-0.913	-0.947	34.888	-8.570	-8.570	0.000	0.000	0.000	0.000
98	C	97	LEU	0	-0.055	-0.015	35.411	0.216	0.216	0.000	0.000	0.000	0.000
99	C	98	ALA	0	0.003	0.017	37.107	-0.163	-0.163	0.000	0.000	0.000	0.000
100	C	99	ARG	1	0.770	0.849	36.062	8.028	8.028	0.000	0.000	0.000	0.000
101	C	100	LYS	1	0.841	0.915	31.441	9.712	9.712	0.000	0.000	0.000	0.000
102	C	101	ASP	-1	-0.854	-0.910	30.336	-9.879	-9.879	0.000	0.000	0.000	0.000
103	C	102	PHE	0	0.024	0.008	22.449	0.086	0.086	0.000	0.000	0.000	0.000
104	C	103	LEU	0	-0.053	-0.026	27.048	-0.004	-0.004	0.000	0.000	0.000	0.000
105	C	104	PHE	0	0.011	0.010	20.047	-0.073	-0.073	0.000	0.000	0.000	0.000
106	C	105	TYR	0	0.067	0.028	21.306	0.744	0.744	0.000	0.000	0.000	0.000
107	C	106	THR	0	-0.074	-0.040	21.139	-0.535	-0.535	0.000	0.000	0.000	0.000
108	C	107	GLU	-1	-0.772	-0.890	16.175	-19.639	-19.639	0.000	0.000	0.000	0.000
109	C	108	GLY	0	0.008	0.007	19.736	0.575	0.575	0.000	0.000	0.000	0.000
110	C	109	LEU	0	-0.088	-0.024	22.026	0.718	0.718	0.000	0.000	0.000	0.000
111	C	110	ASP	-1	-0.847	-0.927	23.834	-11.489	-11.489	0.000	0.000	0.000	0.000
112	C	111	VAL	0	0.007	-0.012	22.419	0.398	0.398	0.000	0.000	0.000	0.000
113	C	112	ASP	-1	-0.842	-0.910	25.769	-11.527	-11.527	0.000	0.000	0.000	0.000
114	C	113	GLN	0	-0.042	-0.018	28.469	0.639	0.639	0.000	0.000	0.000	0.000
115	C	114	VAL	0	-0.045	-0.025	27.566	0.385	0.385	0.000	0.000	0.000	0.000
116	C	115	ILE	0	0.008	0.007	26.664	0.295	0.295	0.000	0.000	0.000	0.000
117	C	116	ALA	0	0.056	0.031	30.755	0.337	0.337	0.000	0.000	0.000	0.000
118	C	117	THR	0	-0.074	-0.046	33.462	0.402	0.402	0.000	0.000	0.000	0.000
119	C	118	VAL	0	-0.052	-0.029	32.125	0.298	0.298	0.000	0.000	0.000	0.000
120	C	119	GLU	-1	-0.920	-0.969	33.589	-9.274	-9.274	0.000	0.000	0.000	0.000
121	C	120	SER	0	-0.102	-0.044	36.512	0.315	0.315	0.000	0.000	0.000	0.000
122	C	121	LEU	0	-0.073	-0.035	36.984	0.272	0.272	0.000	0.000	0.000	0.000
123	C	122	GLU	-1	-0.839	-0.917	40.253	-6.913	-6.913	0.000	0.000	0.000	0.000
124	C	123	LEU	0	-0.011	-0.011	37.245	0.052	0.052	0.000	0.000	0.000	0.000
125	C	124	LYS	1	0.818	0.884	41.523	7.105	7.105	0.000	0.000	0.000	0.000
126	C	125	ASP	-1	-0.798	-0.849	42.893	-7.435	-7.435	0.000	0.000	0.000	0.000
127	C	126	GLU	-1	-0.767	-0.891	37.974	-8.252	-8.252	0.000	0.000	0.000	0.000
128	C	127	VAL	0	0.002	0.009	34.686	0.115	0.115	0.000	0.000	0.000	0.000
129	C	128	LEU	0	-0.006	-0.005	32.250	-0.184	-0.184	0.000	0.000	0.000	0.000
130	C	129	TYR	0	0.001	0.002	25.968	0.110	0.110	0.000	0.000	0.000	0.000
131	C	130	PHE	0	0.031	0.018	27.133	-0.287	-0.287	0.000	0.000	0.000	0.000
132	C	131	GLY	0	0.040	0.032	23.764	-0.059	-0.059	0.000	0.000	0.000	0.000
133	C	132	LYS	1	0.840	0.903	16.264	18.063	18.063	0.000	0.000	0.000	0.000
134	C	133	LEU	0	-0.037	-0.024	16.246	-0.425	-0.425	0.000	0.000	0.000	0.000
135	C	134	GLY	0	0.032	-0.008	20.116	0.017	0.017	0.000	0.000	0.000	0.000
136	C	135	ILE	0	-0.049	0.008	23.836	0.125	0.125	0.000	0.000	0.000	0.000
137	C	136	PHE	0	0.039	0.028	23.733	0.100	0.100	0.000	0.000	0.000	0.000
138	C	137	TRP	0	-0.005	-0.038	28.639	0.207	0.207	0.000	0.000	0.000	0.000
139	C	138	GLY	0	-0.006	0.013	32.339	-0.010	-0.010	0.000	0.000	0.000	0.000
140	C	139	LYS	1	0.744	0.845	34.260	9.421	9.421	0.000	0.000	0.000	0.000
141	C	140	PHE	0	0.014	0.008	38.375	-0.104	-0.104	0.000	0.000	0.000	0.000
142	C	141	SER	0	0.051	0.021	40.641	0.014	0.014	0.000	0.000	0.000	0.000
143	C	142	GLU	-1	-0.739	-0.847	41.578	-7.812	-7.812	0.000	0.000	0.000	0.000
144	C	143	GLU	-1	-0.948	-0.957	44.664	-6.409	-6.409	0.000	0.000	0.000	0.000
145	C	144	SER	0	-0.097	-0.101	44.503	0.115	0.115	0.000	0.000	0.000	0.000
146	C	145	TYR	0	0.088	0.052	38.491	-0.104	-0.104	0.000	0.000	0.000	0.000
147	C	146	SER	0	-0.013	-0.005	43.166	-0.107	-0.107	0.000	0.000	0.000	0.000
148	C	147	LYS	1	0.833	0.898	45.622	6.677	6.677	0.000	0.000	0.000	0.000
149	C	148	THR	0	-0.027	-0.008	40.510	-0.058	-0.058	0.000	0.000	0.000	0.000
150	C	149	ALA	0	0.010	-0.007	39.519	0.054	0.054	0.000	0.000	0.000	0.000
151	C	150	TYR	0	-0.019	-0.012	33.003	-0.146	-0.146	0.000	0.000	0.000	0.000
152	C	151	HIS	0	-0.018	-0.009	37.967	-0.190	-0.190	0.000	0.000	0.000	0.000
153	C	152	LYS	1	0.886	0.957	40.658	7.071	7.071	0.000	0.000	0.000	0.000
154	C	153	TYR	0	-0.010	-0.016	39.796	0.205	0.205	0.000	0.000	0.000	0.000
155	C	154	LEU	0	0.048	0.043	32.915	-0.104	-0.104	0.000	0.000	0.000	0.000
156	C	155	LEU	0	-0.032	-0.025	36.076	-0.181	-0.181	0.000	0.000	0.000	0.000
157	C	156	LYS	1	0.901	0.945	38.445	7.471	7.471	0.000	0.000	0.000	0.000
158	C	157	VAL	0	0.004	0.034	33.615	0.067	0.067	0.000	0.000	0.000	0.000
159	C	158	PRO	0	0.033	0.004	33.805	-0.132	-0.132	0.000	0.000	0.000	0.000
160	C	159	PHE	0	0.087	0.043	29.389	-0.156	-0.156	0.000	0.000	0.000	0.000
161	C	160	TYR	0	0.028	0.025	30.105	-0.313	-0.313	0.000	0.000	0.000	0.000
162	C	161	ARG	1	0.843	0.893	30.950	9.773	9.773	0.000	0.000	0.000	0.000
163	C	162	HIS	0	0.035	0.028	26.856	-0.465	-0.465	0.000	0.000	0.000	0.000
164	C	163	ILE	0	0.059	0.060	25.720	-0.345	-0.345	0.000	0.000	0.000	0.000
165	C	164	THR	0	-0.053	-0.033	23.002	0.549	0.549	0.000	0.000	0.000	0.000
166	C	165	ILE	0	-0.017	0.004	25.519	-0.210	-0.210	0.000	0.000	0.000	0.000
167	C	166	ARG	1	0.776	0.869	24.598	12.549	12.549	0.000	0.000	0.000	0.000
168	C	167	ASN	0	0.097	0.055	27.842	-0.186	-0.186	0.000	0.000	0.000	0.000
169	C	168	ALA	0	0.078	0.029	27.591	-0.421	-0.421	0.000	0.000	0.000	0.000
170	C	169	LYS	1	0.974	0.996	26.634	9.891	9.891	0.000	0.000	0.000	0.000
171	C	170	THR	0	-0.066	-0.055	24.869	-0.295	-0.295	0.000	0.000	0.000	0.000
172	C	171	PHE	0	0.023	0.021	22.206	-0.570	-0.570	0.000	0.000	0.000	0.000
173	C	172	ASP	-1	-0.844	-0.926	21.826	-12.894	-12.894	0.000	0.000	0.000	0.000
174	C	173	LYS	1	0.855	0.935	21.554	12.885	12.885	0.000	0.000	0.000	0.000
175	C	174	ILE	0	-0.012	-0.014	18.252	-0.567	-0.567	0.000	0.000	0.000	0.000
176	C	175	GLY	0	0.093	0.046	17.183	-1.044	-1.044	0.000	0.000	0.000	0.000
177	C	176	GLN	0	-0.085	-0.058	16.918	-0.474	-0.474	0.000	0.000	0.000	0.000
178	C	177	MET	0	-0.078	-0.034	17.819	0.017	0.017	0.000	0.000	0.000	0.000
179	C	178	LEU	0	0.014	0.016	12.443	-0.776	-0.776	0.000	0.000	0.000	0.000
180	C	179	LYS	1	0.927	0.979	12.521	16.347	16.347	0.000	0.000	0.000	0.000
181	C	180	LYS	0	0.005	0.019	12.128	-6.411	-6.411	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:0:ALA)