FMO DATABASE

FMODB ID: LGG59

Calculation Name: 4ECD-A-Xray547

Preferred Name:

Target Type:

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ECD

Chain ID: A

ChEMBL ID:

UniProt ID: B7GS97

Base Structure: X-ray

Registration Date: 2025-10-04

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	282
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3568215.330928
FMO2-HF: Nuclear repulsion	3464205.844273
FMO2-HF: Total energy	-104009.486655
FMO2-MP2: Total energy	-104313.967383

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:ALA)

Summations of interaction energy for fragment #1(A: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.
-103.568	-101.747	0.142	-0.872	-1.091	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.918

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	0.048	0.044	3.396	-3.530	-1.953	0.057	-0.753	-0.881	-0.002
22	A	21	GLY	0	0.008	-0.013	3.135	-2.990	-2.749	0.082	-0.127	-0.196	0.000
23	A	22	LEU	0	0.012	0.011	3.648	-1.388	-1.385	0.003	0.008	-0.014	0.000
4	A	3	ARG	1	0.897	0.959	4.938	30.569	30.569	0.000	0.000	0.000	0.000
5	A	4	TRP	0	0.052	0.016	6.719	0.061	0.061	0.000	0.000	0.000	0.000
6	A	5	GLN	0	-0.011	-0.009	10.106	-0.105	-0.105	0.000	0.000	0.000	0.000
7	A	6	THR	0	-0.044	-0.024	12.881	-0.159	-0.159	0.000	0.000	0.000	0.000
8	A	7	ALA	0	-0.011	-0.007	16.572	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.074	0.048	19.497	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.910	-0.959	23.212	-11.842	-11.842	0.000	0.000	0.000	0.000
11	A	10	SER	0	-0.041	-0.046	26.652	0.026	0.026	0.000	0.000	0.000	0.000
12	A	11	HIS	0	-0.046	-0.023	28.886	0.299	0.299	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.046	0.048	29.118	0.243	0.243	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.889	-0.960	29.136	-9.741	-9.741	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.039	-0.016	24.460	-0.085	-0.085	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.045	-0.001	22.774	-0.174	-0.174	0.000	0.000	0.000	0.000
17	A	16	VAL	0	-0.001	-0.012	17.178	-0.181	-0.181	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.012	-0.012	15.836	-0.169	-0.169	0.000	0.000	0.000	0.000
19	A	18	MET	0	-0.028	-0.009	10.190	0.606	0.606	0.000	0.000	0.000	0.000
20	A	19	ILE	0	0.007	-0.001	8.810	-0.404	-0.404	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.916	-0.968	4.992	-33.973	-33.973	0.000	0.000	0.000	0.000
24	A	23	PRO	0	0.035	0.031	7.361	0.976	0.976	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.004	0.014	8.887	2.708	2.708	0.000	0.000	0.000	0.000
26	A	25	GLY	0	-0.021	-0.024	11.923	0.297	0.297	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.003	0.001	12.698	0.902	0.902	0.000	0.000	0.000	0.000
28	A	27	ARG	1	0.939	0.971	15.444	14.522	14.522	0.000	0.000	0.000	0.000
29	A	28	ILE	0	0.000	0.002	15.981	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	29	SER	0	-0.041	-0.042	19.089	0.415	0.415	0.000	0.000	0.000	0.000
31	A	30	THR	0	0.041	-0.005	21.510	-0.376	-0.376	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.919	-0.952	23.276	-10.637	-10.637	0.000	0.000	0.000	0.000
33	A	32	ASP	-1	-0.814	-0.877	21.884	-13.320	-13.320	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.009	-0.006	18.624	0.064	0.064	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.001	-0.001	22.758	0.223	0.223	0.000	0.000	0.000	0.000
36	A	35	SER	0	-0.006	0.002	26.368	0.346	0.346	0.000	0.000	0.000	0.000
37	A	36	ALA	0	-0.038	-0.025	23.192	0.244	0.244	0.000	0.000	0.000	0.000
38	A	37	LEU	0	-0.033	-0.021	23.338	0.220	0.220	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.010	0.014	26.204	0.301	0.301	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.875	0.918	26.455	11.392	11.392	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.792	0.881	26.321	11.207	11.207	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.723	0.825	28.785	9.985	9.985	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.031	0.006	32.149	0.333	0.333	0.000	0.000	0.000	0.000
44	A	43	GLY	0	0.047	0.007	33.671	-0.215	-0.215	0.000	0.000	0.000	0.000
45	A	44	TYR	0	-0.044	-0.027	36.435	0.141	0.141	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.024	-0.010	40.108	-0.109	-0.109	0.000	0.000	0.000	0.000
47	A	46	ARG	1	0.789	0.905	42.264	6.924	6.924	0.000	0.000	0.000	0.000
48	A	47	GLY	0	-0.004	0.012	44.568	0.159	0.159	0.000	0.000	0.000	0.000
49	A	48	ALA	0	0.025	-0.005	44.800	-0.128	-0.128	0.000	0.000	0.000	0.000
50	A	49	ARG	1	0.891	0.922	38.110	7.920	7.920	0.000	0.000	0.000	0.000
51	A	50	MET	0	0.026	0.035	40.304	-0.257	-0.257	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.922	0.944	36.924	8.278	8.278	0.000	0.000	0.000	0.000
53	A	52	PHE	0	0.012	0.008	38.785	-0.069	-0.069	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.871	-0.931	33.874	-9.206	-9.206	0.000	0.000	0.000	0.000
55	A	54	GLN	0	0.045	0.035	31.251	0.076	0.076	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.723	-0.814	27.519	-10.582	-10.582	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.895	0.934	28.343	9.455	9.455	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.032	0.019	22.148	-0.184	-0.184	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.817	0.883	22.467	12.444	12.444	0.000	0.000	0.000	0.000
60	A	59	LEU	0	0.009	0.007	16.944	-0.502	-0.502	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.038	-0.012	17.883	0.291	0.291	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.010	-0.033	13.011	0.449	0.449	0.000	0.000	0.000	0.000
63	A	62	GLY	0	0.039	0.021	12.427	-0.101	-0.101	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.005	0.003	13.178	-0.737	-0.737	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.906	0.939	16.167	15.124	15.124	0.000	0.000	0.000	0.000
66	A	65	HIS	0	-0.016	-0.008	19.080	-0.355	-0.355	0.000	0.000	0.000	0.000
67	A	66	GLY	0	0.063	0.045	20.831	0.235	0.235	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.002	0.010	17.188	-0.211	-0.211	0.000	0.000	0.000	0.000
69	A	68	THR	0	0.011	-0.011	11.868	0.759	0.759	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.034	-0.026	12.685	0.410	0.410	0.000	0.000	0.000	0.000
71	A	70	GLY	0	0.029	0.038	8.482	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	71	SER	0	-0.043	-0.021	7.048	-3.638	-3.638	0.000	0.000	0.000	0.000
73	A	72	PRO	0	0.019	-0.007	7.070	0.631	0.631	0.000	0.000	0.000	0.000
74	A	73	VAL	0	-0.011	0.031	9.084	2.275	2.275	0.000	0.000	0.000	0.000
75	A	74	ALA	0	0.003	0.011	12.180	-0.339	-0.339	0.000	0.000	0.000	0.000
76	A	75	ILE	0	-0.025	-0.026	14.821	0.704	0.704	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.780	-0.869	17.817	-12.460	-12.460	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.057	-0.040	21.119	0.120	0.120	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.009	-0.001	24.070	0.046	0.046	0.000	0.000	0.000	0.000
80	A	79	ASN	-1	-0.987	-0.973	27.592	-9.799	-9.799	0.000	0.000	0.000	0.000
81	A	138	ARG	1	0.952	0.963	26.608	11.018	11.018	0.000	0.000	0.000	0.000
82	A	139	GLU	-1	-0.708	-0.797	21.956	-13.104	-13.104	0.000	0.000	0.000	0.000
83	A	140	THR	0	-0.021	-0.026	23.467	-0.333	-0.333	0.000	0.000	0.000	0.000
84	A	141	ALA	0	0.025	0.020	23.065	-0.282	-0.282	0.000	0.000	0.000	0.000
85	A	142	SER	0	-0.015	-0.059	18.780	-0.649	-0.649	0.000	0.000	0.000	0.000
86	A	143	ARG	1	0.931	0.942	17.823	13.335	13.335	0.000	0.000	0.000	0.000
87	A	144	VAL	0	0.011	0.012	18.865	-0.553	-0.553	0.000	0.000	0.000	0.000
88	A	145	ALA	0	0.016	0.012	19.205	-0.161	-0.161	0.000	0.000	0.000	0.000
89	A	146	LEU	0	-0.035	-0.012	13.092	-0.546	-0.546	0.000	0.000	0.000	0.000
90	A	147	GLY	0	0.055	0.019	15.662	-0.853	-0.853	0.000	0.000	0.000	0.000
91	A	148	GLU	-1	-0.804	-0.868	18.135	-13.916	-13.916	0.000	0.000	0.000	0.000
92	A	149	VAL	0	0.001	-0.005	13.121	-0.163	-0.163	0.000	0.000	0.000	0.000
93	A	150	ALA	0	-0.008	-0.002	13.981	-0.786	-0.786	0.000	0.000	0.000	0.000
94	A	151	LYS	1	0.883	0.921	14.963	13.257	13.257	0.000	0.000	0.000	0.000
95	A	152	GLN	0	-0.057	-0.030	17.260	0.004	0.004	0.000	0.000	0.000	0.000
96	A	153	PHE	0	-0.007	-0.014	10.402	-0.075	-0.075	0.000	0.000	0.000	0.000
97	A	154	LEU	0	-0.012	-0.002	14.946	-0.065	-0.065	0.000	0.000	0.000	0.000
98	A	155	ASP	-1	-0.853	-0.929	16.511	-13.692	-13.692	0.000	0.000	0.000	0.000
99	A	156	GLN	0	-0.068	-0.041	17.241	0.150	0.150	0.000	0.000	0.000	0.000
100	A	157	ALA	0	-0.031	-0.010	13.770	0.288	0.288	0.000	0.000	0.000	0.000
101	A	158	PHE	0	-0.021	-0.033	11.732	0.030	0.030	0.000	0.000	0.000	0.000
102	A	159	GLY	0	0.012	0.035	17.725	0.718	0.718	0.000	0.000	0.000	0.000
103	A	160	ILE	0	-0.074	-0.027	16.771	0.543	0.543	0.000	0.000	0.000	0.000
104	A	161	ARG	1	0.880	0.947	20.387	11.957	11.957	0.000	0.000	0.000	0.000
105	A	162	THR	0	-0.051	-0.055	20.970	-0.057	-0.057	0.000	0.000	0.000	0.000
106	A	163	VAL	0	0.030	0.018	23.881	0.267	0.267	0.000	0.000	0.000	0.000
107	A	164	ALA	0	-0.026	0.004	26.294	-0.197	-0.197	0.000	0.000	0.000	0.000
108	A	165	HIS	0	-0.029	-0.026	28.168	0.445	0.445	0.000	0.000	0.000	0.000
109	A	166	VAL	0	-0.002	-0.001	31.742	-0.225	-0.225	0.000	0.000	0.000	0.000
110	A	167	VAL	0	0.013	0.015	33.632	0.220	0.220	0.000	0.000	0.000	0.000
111	A	168	ALA	0	0.030	0.015	36.124	0.298	0.298	0.000	0.000	0.000	0.000
112	A	169	LEU	0	0.014	0.000	36.794	-0.240	-0.240	0.000	0.000	0.000	0.000
113	A	170	GLY	0	0.004	0.003	39.054	0.224	0.224	0.000	0.000	0.000	0.000
114	A	171	GLY	0	-0.033	-0.011	40.898	0.217	0.217	0.000	0.000	0.000	0.000
115	A	172	VAL	0	-0.037	-0.007	42.457	0.146	0.146	0.000	0.000	0.000	0.000
116	A	173	GLN	0	0.040	0.005	40.124	-0.244	-0.244	0.000	0.000	0.000	0.000
117	A	174	THR	0	-0.060	-0.035	38.420	0.156	0.156	0.000	0.000	0.000	0.000
118	A	175	ASN	0	-0.007	-0.013	41.174	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	176	PRO	0	-0.028	-0.015	39.368	-0.129	-0.129	0.000	0.000	0.000	0.000
120	A	177	ASP	-1	-0.893	-0.942	39.746	-7.504	-7.504	0.000	0.000	0.000	0.000
121	A	178	LEU	0	-0.080	-0.036	40.193	0.065	0.065	0.000	0.000	0.000	0.000
122	A	179	PRO	0	-0.023	-0.015	38.209	-0.189	-0.189	0.000	0.000	0.000	0.000
123	A	180	LEU	0	0.012	0.008	32.084	-0.056	-0.056	0.000	0.000	0.000	0.000
124	A	181	PRO	0	-0.002	0.018	31.917	0.008	0.008	0.000	0.000	0.000	0.000
125	A	182	THR	0	0.010	-0.022	30.874	-0.461	-0.461	0.000	0.000	0.000	0.000
126	A	183	PRO	0	-0.039	-0.043	26.952	0.033	0.033	0.000	0.000	0.000	0.000
127	A	184	ASP	-1	-0.883	-0.936	29.015	-10.433	-10.433	0.000	0.000	0.000	0.000
128	A	185	ASP	-1	-0.837	-0.886	32.151	-8.961	-8.961	0.000	0.000	0.000	0.000
129	A	186	LEU	0	-0.033	-0.019	27.613	0.089	0.089	0.000	0.000	0.000	0.000
130	A	187	GLU	-1	-0.940	-0.969	31.532	-8.721	-8.721	0.000	0.000	0.000	0.000
131	A	188	ALA	0	0.028	0.009	34.368	0.197	0.197	0.000	0.000	0.000	0.000
132	A	189	LEU	0	-0.030	-0.020	31.625	0.147	0.147	0.000	0.000	0.000	0.000
133	A	190	ASP	-1	-0.793	-0.869	31.070	-10.436	-10.436	0.000	0.000	0.000	0.000
134	A	191	ALA	0	-0.007	0.007	33.925	0.148	0.148	0.000	0.000	0.000	0.000
135	A	192	SER	0	-0.019	-0.001	37.082	0.203	0.203	0.000	0.000	0.000	0.000
136	A	193	PRO	0	-0.026	-0.019	37.217	-0.193	-0.193	0.000	0.000	0.000	0.000
137	A	194	VAL	0	-0.033	-0.034	37.890	-0.065	-0.065	0.000	0.000	0.000	0.000
138	A	195	ARG	1	0.788	0.894	29.136	10.188	10.188	0.000	0.000	0.000	0.000
139	A	196	THR	0	0.046	0.009	34.755	-0.171	-0.171	0.000	0.000	0.000	0.000
140	A	197	LEU	0	0.069	0.030	35.914	0.079	0.079	0.000	0.000	0.000	0.000
141	A	198	ASP	-1	-0.782	-0.890	38.946	-7.280	-7.280	0.000	0.000	0.000	0.000
142	A	199	LYS	1	0.882	0.909	41.728	7.386	7.386	0.000	0.000	0.000	0.000
143	A	200	GLU	-1	-0.897	-0.933	44.393	-6.455	-6.455	0.000	0.000	0.000	0.000
144	A	201	ALA	0	-0.033	-0.027	42.226	0.093	0.093	0.000	0.000	0.000	0.000
145	A	202	GLU	-1	-0.807	-0.872	41.308	-7.663	-7.663	0.000	0.000	0.000	0.000
146	A	203	VAL	0	-0.001	0.001	43.176	0.023	0.023	0.000	0.000	0.000	0.000
147	A	204	ARG	1	0.936	0.977	45.003	7.086	7.086	0.000	0.000	0.000	0.000
148	A	205	ILE	0	-0.007	-0.003	39.978	0.024	0.024	0.000	0.000	0.000	0.000
149	A	206	ILE	0	0.000	0.001	43.401	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	207	GLU	-1	-0.946	-0.966	45.063	-6.255	-6.255	0.000	0.000	0.000	0.000
151	A	208	ARG	1	0.836	0.913	44.240	7.138	7.138	0.000	0.000	0.000	0.000
152	A	209	ILE	0	0.006	-0.007	40.577	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	210	ASN	0	-0.001	0.009	44.494	-0.047	-0.047	0.000	0.000	0.000	0.000
154	A	211	GLU	-1	-0.833	-0.901	47.231	-6.534	-6.534	0.000	0.000	0.000	0.000
155	A	212	ALA	0	0.053	0.030	43.794	0.068	0.068	0.000	0.000	0.000	0.000
156	A	213	LYS	1	0.826	0.911	45.920	6.178	6.178	0.000	0.000	0.000	0.000
157	A	214	LYS	1	0.825	0.916	45.717	6.766	6.766	0.000	0.000	0.000	0.000
158	A	215	ALA	0	0.023	0.003	42.015	0.003	0.003	0.000	0.000	0.000	0.000
159	A	216	ALA	0	-0.024	-0.012	41.267	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	217	ASP	-1	-0.893	-0.950	36.683	-8.253	-8.253	0.000	0.000	0.000	0.000
161	A	218	THR	0	-0.058	-0.023	37.601	-0.102	-0.102	0.000	0.000	0.000	0.000
162	A	219	LEU	0	-0.045	-0.017	39.418	0.002	0.002	0.000	0.000	0.000	0.000
163	A	220	GLY	0	0.063	0.029	35.949	-0.205	-0.205	0.000	0.000	0.000	0.000
164	A	221	GLY	0	-0.028	-0.020	35.269	0.267	0.267	0.000	0.000	0.000	0.000
165	A	222	VAL	0	-0.042	-0.010	32.693	-0.213	-0.213	0.000	0.000	0.000	0.000
166	A	223	ILE	0	-0.010	0.004	26.963	0.164	0.164	0.000	0.000	0.000	0.000
167	A	224	GLU	-1	-0.747	-0.859	29.414	-10.207	-10.207	0.000	0.000	0.000	0.000
168	A	225	VAL	0	-0.018	-0.013	23.351	0.038	0.038	0.000	0.000	0.000	0.000
169	A	226	LEU	0	-0.007	0.004	26.674	-0.051	-0.051	0.000	0.000	0.000	0.000
170	A	227	ALA	0	-0.004	-0.018	21.748	-0.406	-0.406	0.000	0.000	0.000	0.000
171	A	228	TYR	0	0.001	-0.018	23.887	0.159	0.159	0.000	0.000	0.000	0.000
172	A	229	GLY	0	0.052	0.015	22.920	-0.493	-0.493	0.000	0.000	0.000	0.000
173	A	230	VAL	0	-0.035	-0.012	18.595	-0.681	-0.681	0.000	0.000	0.000	0.000
174	A	231	PRO	0	0.053	0.039	17.891	0.622	0.622	0.000	0.000	0.000	0.000
175	A	232	ALA	0	0.036	0.023	19.772	-0.478	-0.478	0.000	0.000	0.000	0.000
176	A	233	GLY	0	0.002	-0.001	18.783	-0.396	-0.396	0.000	0.000	0.000	0.000
177	A	234	ILE	0	0.004	-0.004	14.267	-1.482	-1.482	0.000	0.000	0.000	0.000
178	A	235	GLY	0	0.003	0.003	14.900	1.077	1.077	0.000	0.000	0.000	0.000
179	A	236	THR	0	-0.044	-0.035	15.600	-0.390	-0.390	0.000	0.000	0.000	0.000
180	A	237	TYR	0	0.103	0.052	17.752	0.625	0.625	0.000	0.000	0.000	0.000
181	A	238	VAL	0	-0.030	-0.005	18.503	0.735	0.735	0.000	0.000	0.000	0.000
182	A	239	GLU	-1	-0.925	-0.968	19.992	-12.597	-12.597	0.000	0.000	0.000	0.000
183	A	240	SER	0	-0.037	-0.019	17.900	-0.399	-0.399	0.000	0.000	0.000	0.000
184	A	241	ASP	-1	-0.878	-0.950	16.368	-16.401	-16.401	0.000	0.000	0.000	0.000
185	A	242	ARG	1	0.887	0.940	9.872	24.295	24.295	0.000	0.000	0.000	0.000
186	A	243	ARG	1	0.864	0.972	15.232	13.271	13.271	0.000	0.000	0.000	0.000
187	A	244	LEU	0	0.011	-0.003	16.123	-0.315	-0.315	0.000	0.000	0.000	0.000
188	A	245	ASP	-1	-0.809	-0.910	18.241	-14.339	-14.339	0.000	0.000	0.000	0.000
189	A	246	ALA	0	0.012	0.005	19.494	0.253	0.253	0.000	0.000	0.000	0.000
190	A	247	ALA	0	-0.005	-0.006	15.732	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	248	LEU	0	-0.006	-0.007	17.726	-0.043	-0.043	0.000	0.000	0.000	0.000
192	A	249	ALA	0	0.017	0.007	19.865	0.478	0.478	0.000	0.000	0.000	0.000
193	A	250	SER	0	-0.028	-0.017	18.300	0.544	0.544	0.000	0.000	0.000	0.000
194	A	251	ALA	0	-0.034	-0.016	17.413	0.256	0.256	0.000	0.000	0.000	0.000
195	A	252	ILE	0	-0.009	-0.009	18.988	0.326	0.326	0.000	0.000	0.000	0.000
196	A	253	MET	0	-0.009	-0.001	22.736	0.584	0.584	0.000	0.000	0.000	0.000
197	A	254	GLY	0	-0.002	0.016	20.571	0.312	0.312	0.000	0.000	0.000	0.000
198	A	255	ILE	0	-0.102	-0.036	21.658	0.029	0.029	0.000	0.000	0.000	0.000
199	A	256	GLN	0	0.023	-0.006	23.806	0.244	0.244	0.000	0.000	0.000	0.000
200	A	257	ALA	0	0.011	0.000	26.812	0.046	0.046	0.000	0.000	0.000	0.000
201	A	258	PHE	0	-0.006	0.011	26.617	0.326	0.326	0.000	0.000	0.000	0.000
202	A	259	LYS	1	0.868	0.923	28.779	9.964	9.964	0.000	0.000	0.000	0.000
203	A	260	GLY	0	0.031	0.018	30.127	0.134	0.134	0.000	0.000	0.000	0.000
204	A	261	VAL	0	-0.041	-0.015	24.755	-0.135	-0.135	0.000	0.000	0.000	0.000
205	A	262	GLU	-1	-0.866	-0.923	28.209	-9.597	-9.597	0.000	0.000	0.000	0.000
206	A	263	ILE	0	0.008	0.000	23.549	-0.468	-0.468	0.000	0.000	0.000	0.000
207	A	264	GLY	0	0.017	0.005	27.448	0.312	0.312	0.000	0.000	0.000	0.000
208	A	265	ASP	-1	-0.860	-0.890	30.350	-9.449	-9.449	0.000	0.000	0.000	0.000
209	A	266	GLY	0	0.046	0.023	31.919	0.273	0.273	0.000	0.000	0.000	0.000
210	A	267	PHE	0	-0.058	-0.039	32.035	0.131	0.131	0.000	0.000	0.000	0.000
211	A	268	LEU	0	-0.094	-0.050	35.727	0.317	0.317	0.000	0.000	0.000	0.000
212	A	269	ALA	-1	-0.972	-0.967	34.982	-8.858	-8.858	0.000	0.000	0.000	0.000
213	A	295	ARG	1	0.991	0.974	32.919	8.502	8.502	0.000	0.000	0.000	0.000
214	A	296	ALA	0	0.048	0.026	28.745	-0.069	-0.069	0.000	0.000	0.000	0.000
215	A	297	GLY	0	0.060	0.023	27.917	-0.347	-0.347	0.000	0.000	0.000	0.000
216	A	298	GLY	0	0.009	0.018	25.576	-0.456	-0.456	0.000	0.000	0.000	0.000
217	A	299	ILE	0	-0.057	-0.032	21.268	-0.690	-0.690	0.000	0.000	0.000	0.000
218	A	300	GLU	-1	-0.841	-0.903	24.119	-10.673	-10.673	0.000	0.000	0.000	0.000
219	A	301	GLY	0	-0.011	-0.007	23.958	-0.433	-0.433	0.000	0.000	0.000	0.000
220	A	302	GLY	0	0.022	0.006	21.404	-0.303	-0.303	0.000	0.000	0.000	0.000
221	A	303	MET	0	-0.034	-0.013	18.305	-1.475	-1.475	0.000	0.000	0.000	0.000
222	A	304	SER	0	0.007	-0.013	19.547	0.640	0.640	0.000	0.000	0.000	0.000
223	A	305	ASN	0	0.001	-0.031	21.344	-0.324	-0.324	0.000	0.000	0.000	0.000
224	A	306	GLY	0	0.003	0.009	23.679	0.336	0.336	0.000	0.000	0.000	0.000
225	A	307	GLN	0	-0.054	-0.017	24.706	0.491	0.491	0.000	0.000	0.000	0.000
226	A	308	VAL	0	-0.023	-0.013	25.526	-0.496	-0.496	0.000	0.000	0.000	0.000
227	A	309	ILE	0	-0.023	-0.001	21.001	0.153	0.153	0.000	0.000	0.000	0.000
228	A	310	ARG	1	0.733	0.828	25.113	10.255	10.255	0.000	0.000	0.000	0.000
229	A	311	VAL	0	0.027	0.010	22.668	-0.106	-0.106	0.000	0.000	0.000	0.000
230	A	312	ARG	1	0.880	0.941	26.161	9.869	9.869	0.000	0.000	0.000	0.000
231	A	313	GLY	0	0.041	0.011	28.017	-0.311	-0.311	0.000	0.000	0.000	0.000
232	A	314	ALA	0	-0.013	0.003	28.759	0.303	0.303	0.000	0.000	0.000	0.000
233	A	315	MET	0	-0.006	-0.002	30.448	-0.291	-0.291	0.000	0.000	0.000	0.000
234	A	316	LYS	1	0.824	0.869	32.149	8.566	8.566	0.000	0.000	0.000	0.000
235	A	317	PRO	-1	-0.878	-0.897	33.775	-8.773	-8.773	0.000	0.000	0.000	0.000
236	A	343	SER	0	0.011	0.024	40.085	-0.045	-0.045	0.000	0.000	0.000	0.000
237	A	344	ASP	-1	-0.791	-0.881	39.716	-7.473	-7.473	0.000	0.000	0.000	0.000
238	A	345	SER	0	0.040	-0.002	37.187	0.189	0.189	0.000	0.000	0.000	0.000
239	A	346	THR	0	0.005	0.016	37.172	-0.174	-0.174	0.000	0.000	0.000	0.000
240	A	347	ALA	0	0.050	0.009	32.632	-0.142	-0.142	0.000	0.000	0.000	0.000
241	A	348	VAL	0	-0.006	0.000	32.126	-0.347	-0.347	0.000	0.000	0.000	0.000
242	A	349	PRO	0	0.028	0.013	31.755	-0.315	-0.315	0.000	0.000	0.000	0.000
243	A	350	ALA	0	0.065	0.052	30.033	-0.350	-0.350	0.000	0.000	0.000	0.000
244	A	351	ALA	0	-0.032	-0.020	27.844	-0.508	-0.508	0.000	0.000	0.000	0.000
245	A	352	SER	0	-0.016	-0.021	26.836	-0.500	-0.500	0.000	0.000	0.000	0.000
246	A	353	VAL	0	0.057	0.025	25.230	-0.476	-0.476	0.000	0.000	0.000	0.000
247	A	354	VAL	0	-0.053	-0.030	22.576	-0.624	-0.624	0.000	0.000	0.000	0.000
248	A	355	ALA	0	0.023	0.009	21.977	-0.742	-0.742	0.000	0.000	0.000	0.000
249	A	356	GLU	-1	-0.776	-0.851	21.957	-13.518	-13.518	0.000	0.000	0.000	0.000
250	A	357	ALA	0	-0.028	-0.002	19.292	-0.781	-0.781	0.000	0.000	0.000	0.000
251	A	358	MET	0	0.002	0.002	16.274	-1.149	-1.149	0.000	0.000	0.000	0.000
252	A	359	VAL	0	0.036	0.028	17.195	-1.167	-1.167	0.000	0.000	0.000	0.000
253	A	360	ARG	1	0.822	0.880	17.242	13.735	13.735	0.000	0.000	0.000	0.000
254	A	361	LEU	0	0.003	-0.006	12.794	-1.310	-1.310	0.000	0.000	0.000	0.000
255	A	362	THR	0	-0.051	-0.029	12.713	-2.471	-2.471	0.000	0.000	0.000	0.000
256	A	363	LEU	0	0.007	-0.005	13.623	-1.438	-1.438	0.000	0.000	0.000	0.000
257	A	364	ALA	0	0.012	0.009	11.949	-0.995	-0.995	0.000	0.000	0.000	0.000
258	A	365	LYS	1	0.924	0.959	7.984	27.300	27.300	0.000	0.000	0.000	0.000
259	A	366	TYR	0	-0.020	-0.010	9.399	-3.298	-3.298	0.000	0.000	0.000	0.000
260	A	367	ALA	0	0.030	0.022	11.591	-0.173	-0.173	0.000	0.000	0.000	0.000
261	A	368	LEU	0	-0.024	-0.015	5.707	0.183	0.183	0.000	0.000	0.000	0.000
262	A	369	ASP	-1	-0.995	-0.997	6.682	-42.938	-42.938	0.000	0.000	0.000	0.000
263	A	370	LYS	1	0.867	0.964	7.738	21.761	21.761	0.000	0.000	0.000	0.000
264	A	371	PHE	0	-0.012	-0.008	10.294	1.606	1.606	0.000	0.000	0.000	0.000
265	A	372	GLY	0	0.017	0.016	6.912	0.739	0.739	0.000	0.000	0.000	0.000
266	A	373	GLY	0	0.019	0.004	7.708	3.478	3.478	0.000	0.000	0.000	0.000
267	A	374	ASP	-1	-0.894	-0.940	6.408	-44.399	-44.399	0.000	0.000	0.000	0.000
268	A	375	SER	0	-0.061	-0.041	8.346	2.328	2.328	0.000	0.000	0.000	0.000
269	A	376	VAL	0	0.053	0.028	11.540	-0.141	-0.141	0.000	0.000	0.000	0.000
270	A	377	ALA	0	-0.012	-0.015	13.537	0.601	0.601	0.000	0.000	0.000	0.000
271	A	378	GLU	-1	-0.983	-0.978	11.135	-25.707	-25.707	0.000	0.000	0.000	0.000
272	A	379	THR	0	0.011	-0.013	9.896	0.702	0.702	0.000	0.000	0.000	0.000
273	A	380	ARG	1	0.914	0.961	12.302	16.459	16.459	0.000	0.000	0.000	0.000
274	A	381	ARG	1	0.933	0.977	15.036	20.193	20.193	0.000	0.000	0.000	0.000
275	A	382	ASN	0	-0.021	-0.022	11.180	2.491	2.491	0.000	0.000	0.000	0.000
276	A	383	LEU	0	-0.008	0.008	15.057	0.219	0.219	0.000	0.000	0.000	0.000
277	A	384	GLU	-1	-0.951	-0.989	16.845	-13.552	-13.552	0.000	0.000	0.000	0.000
278	A	385	SER	0	-0.059	-0.025	17.634	0.978	0.978	0.000	0.000	0.000	0.000
279	A	386	TYR	0	-0.009	-0.019	16.904	0.247	0.247	0.000	0.000	0.000	0.000
280	A	387	LEU	0	-0.051	-0.030	18.990	0.485	0.485	0.000	0.000	0.000	0.000
281	A	388	ALA	0	-0.059	-0.022	22.157	0.712	0.712	0.000	0.000	0.000	0.000
282	A	389	SER	-1	-0.997	-0.977	22.259	-13.162	-13.162	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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