FMO DATABASE

FMODB ID: 65K2Z

Calculation Name: 1CLI-A-Xray549

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CLI

Chain ID: A

ChEMBL ID:

UniProt ID: P08178

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	341
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4852369.011881
FMO2-HF: Nuclear repulsion	4723601.554563
FMO2-HF: Total energy	-128767.457318
FMO2-MP2: Total energy	-129139.347321

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:5:THR)

Summations of interaction energy for fragment #1(A:5:THR)

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.
-95.778	-92.929	0.043	-1.19	-1.702	-0.004

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.906

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	7	LEU	0	0.049	0.019	3.395	-0.116	2.260	0.002	-1.071	-1.307	-0.004
6	A	10	LYS	1	0.844	0.937	2.960	51.983	52.456	0.041	-0.119	-0.395	0.000
4	A	8	SER	0	0.067	0.047	6.260	-0.395	-0.395	0.000	0.000	0.000	0.000
5	A	9	TYR	0	0.036	0.017	5.644	-0.818	-0.818	0.000	0.000	0.000	0.000
7	A	11	ASP	-1	-0.761	-0.905	8.241	-27.181	-27.181	0.000	0.000	0.000	0.000
8	A	12	ALA	0	-0.109	-0.060	11.432	0.850	0.850	0.000	0.000	0.000	0.000
9	A	13	GLY	0	-0.024	0.001	14.425	1.105	1.105	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.059	-0.026	12.934	0.499	0.499	0.000	0.000	0.000	0.000
11	A	15	ASP	-1	-0.841	-0.927	15.324	-16.428	-16.428	0.000	0.000	0.000	0.000
12	A	16	ILE	0	-0.006	-0.005	14.122	0.700	0.700	0.000	0.000	0.000	0.000
13	A	17	ASP	-1	-0.895	-0.923	17.694	-15.951	-15.951	0.000	0.000	0.000	0.000
14	A	18	ALA	0	0.036	0.026	19.690	0.860	0.860	0.000	0.000	0.000	0.000
15	A	19	GLY	0	0.054	0.021	21.666	0.720	0.720	0.000	0.000	0.000	0.000
16	A	20	ASN	0	-0.058	-0.044	21.385	1.194	1.194	0.000	0.000	0.000	0.000
17	A	21	ALA	0	-0.026	-0.010	22.776	0.541	0.541	0.000	0.000	0.000	0.000
18	A	22	LEU	0	0.014	0.012	24.715	0.555	0.555	0.000	0.000	0.000	0.000
19	A	23	VAL	0	0.011	-0.007	27.395	0.542	0.542	0.000	0.000	0.000	0.000
20	A	24	GLY	0	-0.039	-0.022	27.769	0.385	0.385	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.761	0.866	28.952	10.730	10.730	0.000	0.000	0.000	0.000
22	A	26	ILE	0	0.033	0.016	30.681	0.404	0.404	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.971	1.000	32.718	9.389	9.389	0.000	0.000	0.000	0.000
24	A	28	GLY	0	-0.052	-0.045	34.385	0.223	0.223	0.000	0.000	0.000	0.000
25	A	29	VAL	0	0.007	0.005	37.099	0.269	0.269	0.000	0.000	0.000	0.000
26	A	30	VAL	0	0.094	0.054	34.730	0.212	0.212	0.000	0.000	0.000	0.000
27	A	31	LYS	1	0.913	0.967	38.038	7.634	7.634	0.000	0.000	0.000	0.000
28	A	32	LYS	1	0.931	0.946	40.084	7.274	7.274	0.000	0.000	0.000	0.000
29	A	33	THR	0	0.013	0.038	40.965	0.180	0.180	0.000	0.000	0.000	0.000
30	A	34	ARG	1	0.800	0.923	40.253	7.811	7.811	0.000	0.000	0.000	0.000
31	A	35	ARG	1	0.790	0.868	43.782	6.666	6.666	0.000	0.000	0.000	0.000
32	A	36	PRO	0	-0.039	-0.037	46.153	-0.127	-0.127	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.787	-0.859	47.460	-6.544	-6.544	0.000	0.000	0.000	0.000
34	A	38	VAL	0	0.012	0.025	41.201	-0.118	-0.118	0.000	0.000	0.000	0.000
35	A	39	MET	0	-0.002	-0.002	41.951	0.006	0.006	0.000	0.000	0.000	0.000
36	A	40	GLY	0	-0.082	-0.058	39.838	-0.130	-0.130	0.000	0.000	0.000	0.000
37	A	41	GLY	0	0.041	0.021	35.863	-0.125	-0.125	0.000	0.000	0.000	0.000
38	A	42	LEU	0	-0.023	-0.017	31.630	0.207	0.207	0.000	0.000	0.000	0.000
39	A	43	GLY	0	0.039	0.022	29.772	-0.133	-0.133	0.000	0.000	0.000	0.000
40	A	44	GLY	0	-0.029	0.003	28.960	-0.322	-0.322	0.000	0.000	0.000	0.000
41	A	45	PHE	0	-0.011	-0.024	26.266	0.045	0.045	0.000	0.000	0.000	0.000
42	A	46	GLY	0	0.030	0.025	30.525	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.003	0.019	33.991	0.041	0.041	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.014	-0.013	37.075	0.129	0.129	0.000	0.000	0.000	0.000
45	A	49	CYS	0	-0.026	-0.021	40.288	0.068	0.068	0.000	0.000	0.000	0.000
46	A	50	ALA	0	-0.029	0.000	43.782	0.025	0.025	0.000	0.000	0.000	0.000
47	A	51	LEU	0	0.066	0.026	47.297	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	52	PRO	0	0.030	0.016	50.085	0.071	0.071	0.000	0.000	0.000	0.000
49	A	53	GLN	0	-0.039	-0.034	52.861	0.150	0.150	0.000	0.000	0.000	0.000
50	A	54	LYS	1	0.845	0.940	55.959	5.683	5.683	0.000	0.000	0.000	0.000
51	A	55	TYR	0	-0.035	-0.046	54.019	0.125	0.125	0.000	0.000	0.000	0.000
52	A	56	ARG	1	0.829	0.909	57.510	5.260	5.260	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.892	-0.947	57.297	-5.515	-5.515	0.000	0.000	0.000	0.000
54	A	58	PRO	0	-0.029	-0.012	52.650	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.008	0.008	52.653	-0.092	-0.092	0.000	0.000	0.000	0.000
56	A	60	LEU	0	-0.039	-0.021	46.061	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	61	VAL	0	0.035	0.022	49.424	0.008	0.008	0.000	0.000	0.000	0.000
58	A	62	SER	0	-0.040	-0.034	43.903	-0.145	-0.145	0.000	0.000	0.000	0.000
59	A	63	GLY	0	0.047	0.029	44.283	0.115	0.115	0.000	0.000	0.000	0.000
60	A	64	THR	0	-0.090	-0.050	38.953	-0.187	-0.187	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.791	-0.909	40.549	-7.223	-7.223	0.000	0.000	0.000	0.000
62	A	66	GLY	0	-0.002	-0.009	39.332	-0.299	-0.299	0.000	0.000	0.000	0.000
63	A	67	VAL	0	0.000	0.017	39.336	0.194	0.194	0.000	0.000	0.000	0.000
64	A	68	GLY	0	0.067	0.044	39.850	0.206	0.206	0.000	0.000	0.000	0.000
65	A	69	THR	0	-0.058	-0.056	40.010	-0.151	-0.151	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.771	0.891	41.276	6.978	6.978	0.000	0.000	0.000	0.000
67	A	71	LEU	0	0.053	0.029	35.751	0.029	0.029	0.000	0.000	0.000	0.000
68	A	72	ARG	1	0.876	0.938	34.191	8.886	8.886	0.000	0.000	0.000	0.000
69	A	73	LEU	0	0.029	0.026	38.617	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.034	0.006	39.058	0.070	0.070	0.000	0.000	0.000	0.000
71	A	75	MET	0	-0.025	0.000	33.312	-0.068	-0.068	0.000	0.000	0.000	0.000
72	A	76	ASP	-1	-0.959	-0.982	37.123	-8.042	-8.042	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.054	-0.044	39.475	0.028	0.028	0.000	0.000	0.000	0.000
74	A	78	LYS	1	0.851	0.950	36.150	8.522	8.522	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.850	0.919	38.474	7.064	7.064	0.000	0.000	0.000	0.000
76	A	80	HIS	0	0.097	0.045	34.759	0.152	0.152	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.907	-0.962	38.077	-7.753	-7.753	0.000	0.000	0.000	0.000
78	A	82	THR	0	0.011	-0.004	40.063	0.064	0.064	0.000	0.000	0.000	0.000
79	A	83	ILE	0	0.004	0.015	37.860	0.093	0.093	0.000	0.000	0.000	0.000
80	A	84	GLY	0	0.037	0.002	39.378	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	85	ILE	0	-0.003	-0.008	39.978	0.035	0.035	0.000	0.000	0.000	0.000
82	A	86	ASP	-1	-0.736	-0.839	42.872	-7.024	-7.024	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.029	0.005	37.739	0.084	0.084	0.000	0.000	0.000	0.000
84	A	88	VAL	0	0.001	-0.007	41.499	0.023	0.023	0.000	0.000	0.000	0.000
85	A	89	ALA	0	0.005	-0.009	43.359	0.110	0.110	0.000	0.000	0.000	0.000
86	A	90	MET	0	-0.040	-0.002	44.129	0.235	0.235	0.000	0.000	0.000	0.000
87	A	91	CYS	0	-0.002	0.011	42.395	0.047	0.047	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.007	-0.019	45.229	0.122	0.122	0.000	0.000	0.000	0.000
89	A	93	ASN	0	-0.032	-0.029	47.798	0.191	0.191	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.819	-0.911	48.510	-6.366	-6.366	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.044	-0.009	46.450	0.061	0.061	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.043	-0.023	50.403	0.118	0.118	0.000	0.000	0.000	0.000
93	A	97	VAL	0	-0.006	0.008	53.476	0.139	0.139	0.000	0.000	0.000	0.000
94	A	98	GLN	0	-0.003	-0.009	52.955	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.031	0.009	55.905	0.066	0.066	0.000	0.000	0.000	0.000
96	A	100	ALA	0	-0.061	-0.019	51.644	0.019	0.019	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.774	-0.860	51.809	-6.163	-6.163	0.000	0.000	0.000	0.000
98	A	102	PRO	0	-0.004	-0.007	47.631	-0.112	-0.112	0.000	0.000	0.000	0.000
99	A	103	LEU	0	-0.042	-0.010	46.126	0.049	0.049	0.000	0.000	0.000	0.000
100	A	104	PHE	0	-0.027	-0.045	40.912	-0.058	-0.058	0.000	0.000	0.000	0.000
101	A	105	PHE	0	0.052	0.024	38.661	0.053	0.053	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.023	-0.009	35.115	-0.122	-0.122	0.000	0.000	0.000	0.000
103	A	107	ASP	-1	-0.898	-0.960	33.150	-9.435	-9.435	0.000	0.000	0.000	0.000
104	A	108	TYR	0	-0.016	-0.004	26.503	-0.267	-0.267	0.000	0.000	0.000	0.000
105	A	109	TYR	0	0.033	0.022	27.981	0.105	0.105	0.000	0.000	0.000	0.000
106	A	110	ALA	0	0.016	0.012	27.131	-0.516	-0.516	0.000	0.000	0.000	0.000
107	A	111	THR	0	0.057	0.006	24.846	0.299	0.299	0.000	0.000	0.000	0.000
108	A	112	GLY	0	-0.041	-0.002	23.556	-0.487	-0.487	0.000	0.000	0.000	0.000
109	A	113	LYS	1	0.872	0.918	20.969	12.777	12.777	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.001	0.009	22.285	0.698	0.698	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.811	-0.872	24.190	-10.974	-10.974	0.000	0.000	0.000	0.000
112	A	116	VAL	0	0.034	-0.001	25.052	0.366	0.366	0.000	0.000	0.000	0.000
113	A	117	ASP	-1	-0.859	-0.882	27.674	-9.925	-9.925	0.000	0.000	0.000	0.000
114	A	118	THR	0	-0.013	-0.027	30.286	0.489	0.489	0.000	0.000	0.000	0.000
115	A	119	ALA	0	0.028	0.013	29.035	0.291	0.291	0.000	0.000	0.000	0.000
116	A	120	SER	0	-0.050	-0.056	31.026	0.255	0.255	0.000	0.000	0.000	0.000
117	A	121	ALA	0	-0.035	0.007	33.055	0.296	0.296	0.000	0.000	0.000	0.000
118	A	122	VAL	0	0.055	0.038	33.884	0.247	0.247	0.000	0.000	0.000	0.000
119	A	123	ILE	0	0.019	0.002	32.276	0.260	0.260	0.000	0.000	0.000	0.000
120	A	124	SER	0	-0.062	-0.053	35.594	0.249	0.249	0.000	0.000	0.000	0.000
121	A	125	GLY	0	0.047	0.033	38.439	0.235	0.235	0.000	0.000	0.000	0.000
122	A	126	ILE	0	-0.010	0.009	35.917	0.209	0.209	0.000	0.000	0.000	0.000
123	A	127	ALA	0	-0.024	-0.011	39.109	0.178	0.178	0.000	0.000	0.000	0.000
124	A	128	GLU	-1	-0.869	-0.927	40.862	-6.699	-6.699	0.000	0.000	0.000	0.000
125	A	129	GLY	0	0.068	0.029	43.338	0.192	0.192	0.000	0.000	0.000	0.000
126	A	130	CYS	0	-0.063	-0.024	41.696	0.109	0.109	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.056	-0.025	44.444	0.162	0.162	0.000	0.000	0.000	0.000
128	A	132	GLN	0	-0.058	-0.042	46.749	0.183	0.183	0.000	0.000	0.000	0.000
129	A	133	SER	0	0.023	0.005	46.813	0.132	0.132	0.000	0.000	0.000	0.000
130	A	134	GLY	0	-0.069	-0.035	48.524	0.159	0.159	0.000	0.000	0.000	0.000
131	A	135	CYS	0	-0.057	-0.002	45.122	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	136	SER	0	0.001	-0.036	42.164	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	137	LEU	0	0.054	0.022	35.887	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.079	-0.049	38.092	-0.052	-0.052	0.000	0.000	0.000	0.000
135	A	139	GLY	0	-0.044	-0.032	34.037	-0.152	-0.152	0.000	0.000	0.000	0.000
136	A	140	GLY	0	0.028	0.017	32.158	0.297	0.297	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.930	-0.943	26.002	-12.585	-12.585	0.000	0.000	0.000	0.000
138	A	142	THR	0	-0.062	-0.044	24.671	0.339	0.339	0.000	0.000	0.000	0.000
139	A	143	ALA	0	-0.004	0.001	23.371	-0.547	-0.547	0.000	0.000	0.000	0.000
140	A	144	GLU	-1	-0.816	-0.902	18.913	-15.350	-15.350	0.000	0.000	0.000	0.000
141	A	145	MET	0	-0.017	-0.022	21.087	-0.683	-0.683	0.000	0.000	0.000	0.000
142	A	146	PRO	0	-0.003	0.004	17.732	0.624	0.624	0.000	0.000	0.000	0.000
143	A	147	GLY	0	-0.032	-0.032	20.762	0.393	0.393	0.000	0.000	0.000	0.000
144	A	148	MET	0	-0.067	-0.017	22.157	0.441	0.441	0.000	0.000	0.000	0.000
145	A	149	TYR	0	0.026	0.014	25.077	0.412	0.412	0.000	0.000	0.000	0.000
146	A	150	HIS	0	0.001	-0.008	25.553	-0.661	-0.661	0.000	0.000	0.000	0.000
147	A	151	GLY	0	-0.024	-0.019	26.365	0.292	0.292	0.000	0.000	0.000	0.000
148	A	152	GLU	-1	-0.902	-0.966	26.443	-10.449	-10.449	0.000	0.000	0.000	0.000
149	A	153	ASP	-1	-0.903	-0.945	28.949	-9.565	-9.565	0.000	0.000	0.000	0.000
150	A	154	TYR	0	-0.059	-0.050	28.670	-0.441	-0.441	0.000	0.000	0.000	0.000
151	A	155	ASP	-1	-0.938	-0.971	30.665	-8.995	-8.995	0.000	0.000	0.000	0.000
152	A	156	VAL	0	-0.038	-0.026	31.784	-0.274	-0.274	0.000	0.000	0.000	0.000
153	A	157	ALA	0	0.008	0.026	34.149	0.294	0.294	0.000	0.000	0.000	0.000
154	A	158	GLY	0	0.026	-0.001	35.700	-0.166	-0.166	0.000	0.000	0.000	0.000
155	A	159	PHE	0	-0.026	-0.019	34.603	0.066	0.066	0.000	0.000	0.000	0.000
156	A	160	CYS	0	-0.059	-0.012	39.631	0.021	0.021	0.000	0.000	0.000	0.000
157	A	161	VAL	0	0.015	0.001	42.346	0.050	0.050	0.000	0.000	0.000	0.000
158	A	162	GLY	0	0.059	0.017	45.005	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	163	VAL	0	-0.070	-0.028	48.648	-0.039	-0.039	0.000	0.000	0.000	0.000
160	A	164	VAL	0	0.049	0.035	51.674	0.055	0.055	0.000	0.000	0.000	0.000
161	A	165	GLU	-1	-0.731	-0.866	55.213	-5.585	-5.585	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.854	0.927	57.712	5.631	5.631	0.000	0.000	0.000	0.000
163	A	167	SER	0	-0.093	-0.080	58.885	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	168	GLU	-1	-0.895	-0.917	61.116	-4.991	-4.991	0.000	0.000	0.000	0.000
165	A	169	ILE	0	-0.055	-0.019	56.117	-0.063	-0.063	0.000	0.000	0.000	0.000
166	A	170	ILE	0	-0.020	-0.002	58.714	0.090	0.090	0.000	0.000	0.000	0.000
167	A	171	ASP	-1	-0.846	-0.923	58.427	-5.339	-5.339	0.000	0.000	0.000	0.000
168	A	172	GLY	0	0.026	0.022	60.373	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	173	SER	0	-0.092	-0.068	62.840	0.113	0.113	0.000	0.000	0.000	0.000
170	A	174	LYS	1	0.854	0.911	65.590	4.991	4.991	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.047	-0.009	64.857	0.059	0.059	0.000	0.000	0.000	0.000
172	A	176	SER	0	-0.014	0.002	67.987	0.026	0.026	0.000	0.000	0.000	0.000
173	A	177	ASP	-1	-0.926	-0.967	71.382	-4.381	-4.381	0.000	0.000	0.000	0.000
174	A	178	GLY	0	-0.035	-0.025	73.459	0.048	0.048	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.832	-0.888	69.400	-4.678	-4.678	0.000	0.000	0.000	0.000
176	A	180	VAL	0	-0.052	-0.039	70.315	0.006	0.006	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.023	0.009	65.232	-0.068	-0.068	0.000	0.000	0.000	0.000
178	A	182	ILE	0	-0.017	-0.022	64.554	0.072	0.072	0.000	0.000	0.000	0.000
179	A	183	ALA	0	0.018	0.019	62.521	-0.086	-0.086	0.000	0.000	0.000	0.000
180	A	184	LEU	0	0.002	-0.004	58.652	0.066	0.066	0.000	0.000	0.000	0.000
181	A	185	GLY	0	0.028	0.007	59.197	-0.070	-0.070	0.000	0.000	0.000	0.000
182	A	186	SER	0	-0.081	-0.035	54.669	-0.048	-0.048	0.000	0.000	0.000	0.000
183	A	187	SER	0	-0.053	-0.061	51.240	0.093	0.093	0.000	0.000	0.000	0.000
184	A	188	GLY	0	0.049	0.024	52.672	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	189	PRO	0	-0.026	-0.020	50.197	0.046	0.046	0.000	0.000	0.000	0.000
186	A	190	HIS	0	0.037	0.039	49.591	0.011	0.011	0.000	0.000	0.000	0.000
187	A	191	SER	0	0.073	0.024	44.062	-0.141	-0.141	0.000	0.000	0.000	0.000
188	A	192	ASN	0	-0.011	-0.004	45.970	-0.114	-0.114	0.000	0.000	0.000	0.000
189	A	193	GLY	0	0.111	0.053	48.440	0.052	0.052	0.000	0.000	0.000	0.000
190	A	194	TYR	0	-0.014	-0.040	44.750	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	195	SER	0	-0.066	-0.034	44.629	-0.077	-0.077	0.000	0.000	0.000	0.000
192	A	196	LEU	0	0.031	0.025	45.611	-0.057	-0.057	0.000	0.000	0.000	0.000
193	A	197	VAL	0	0.039	0.020	47.641	0.029	0.029	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.961	0.977	40.379	7.775	7.775	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.931	0.972	44.624	7.061	7.061	0.000	0.000	0.000	0.000
196	A	200	ILE	0	0.025	0.025	48.395	0.062	0.062	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.028	0.006	47.155	0.077	0.077	0.000	0.000	0.000	0.000
198	A	202	GLU	-1	-0.977	-0.981	45.624	-6.904	-6.904	0.000	0.000	0.000	0.000
199	A	203	VAL	0	-0.028	-0.020	48.267	0.067	0.067	0.000	0.000	0.000	0.000
200	A	204	SER	0	-0.042	-0.044	51.507	0.112	0.112	0.000	0.000	0.000	0.000
201	A	205	GLY	0	-0.014	-0.001	50.612	0.092	0.092	0.000	0.000	0.000	0.000
202	A	206	CYS	0	-0.073	-0.019	51.446	0.044	0.044	0.000	0.000	0.000	0.000
203	A	207	ASP	-1	-0.775	-0.892	46.495	-6.918	-6.918	0.000	0.000	0.000	0.000
204	A	208	PRO	0	-0.001	-0.003	46.064	0.130	0.130	0.000	0.000	0.000	0.000
205	A	209	GLN	0	-0.042	-0.035	43.500	-0.071	-0.071	0.000	0.000	0.000	0.000
206	A	210	THR	0	-0.057	-0.027	48.332	0.053	0.053	0.000	0.000	0.000	0.000
207	A	211	THR	0	-0.019	-0.011	51.257	0.164	0.164	0.000	0.000	0.000	0.000
208	A	212	GLU	-1	-0.916	-0.968	53.889	-6.009	-6.009	0.000	0.000	0.000	0.000
209	A	213	LEU	0	-0.071	-0.017	56.139	0.104	0.104	0.000	0.000	0.000	0.000
210	A	214	ASP	-1	-0.902	-0.957	57.843	-5.173	-5.173	0.000	0.000	0.000	0.000
211	A	215	GLY	0	-0.032	-0.002	59.358	0.002	0.002	0.000	0.000	0.000	0.000
212	A	216	LYS	1	0.889	0.953	53.492	5.895	5.895	0.000	0.000	0.000	0.000
213	A	217	PRO	0	0.060	0.041	50.790	0.045	0.045	0.000	0.000	0.000	0.000
214	A	218	LEU	0	0.034	0.008	51.295	-0.053	-0.053	0.000	0.000	0.000	0.000
215	A	219	ALA	0	-0.020	-0.015	46.949	-0.046	-0.046	0.000	0.000	0.000	0.000
216	A	220	ASP	-1	-0.823	-0.899	48.290	-6.660	-6.660	0.000	0.000	0.000	0.000
217	A	221	HIS	0	-0.081	-0.049	50.415	0.023	0.023	0.000	0.000	0.000	0.000
218	A	222	LEU	0	-0.021	-0.012	48.060	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	223	LEU	0	0.009	0.003	42.615	-0.062	-0.062	0.000	0.000	0.000	0.000
220	A	224	ALA	0	0.000	0.015	46.386	-0.095	-0.095	0.000	0.000	0.000	0.000
221	A	225	PRO	0	-0.016	0.009	45.947	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	226	THR	0	-0.013	-0.029	47.172	0.201	0.201	0.000	0.000	0.000	0.000
223	A	227	ARG	1	0.802	0.902	49.192	5.664	5.664	0.000	0.000	0.000	0.000
224	A	228	ILE	0	-0.003	0.006	46.994	0.004	0.004	0.000	0.000	0.000	0.000
225	A	229	TYR	0	-0.001	-0.031	51.501	0.049	0.049	0.000	0.000	0.000	0.000
226	A	230	VAL	0	0.009	0.007	50.703	0.101	0.101	0.000	0.000	0.000	0.000
227	A	231	LYS	1	0.881	0.952	52.037	6.204	6.204	0.000	0.000	0.000	0.000
228	A	232	SER	0	0.033	-0.019	56.445	0.076	0.076	0.000	0.000	0.000	0.000
229	A	233	VAL	0	0.021	0.012	56.933	0.109	0.109	0.000	0.000	0.000	0.000
230	A	234	LEU	0	-0.014	-0.004	54.082	0.068	0.068	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.904	-0.962	58.568	-5.212	-5.212	0.000	0.000	0.000	0.000
232	A	236	LEU	0	-0.046	-0.013	61.575	0.111	0.111	0.000	0.000	0.000	0.000
233	A	237	ILE	0	0.034	0.007	58.910	0.080	0.080	0.000	0.000	0.000	0.000
234	A	238	GLU	-1	-0.920	-0.952	60.890	-5.259	-5.259	0.000	0.000	0.000	0.000
235	A	239	LYS	1	0.777	0.895	64.190	5.136	5.136	0.000	0.000	0.000	0.000
236	A	240	VAL	0	-0.035	-0.011	66.689	0.099	0.099	0.000	0.000	0.000	0.000
237	A	241	ASP	-1	-0.803	-0.870	66.668	-4.846	-4.846	0.000	0.000	0.000	0.000
238	A	242	VAL	0	-0.043	-0.027	62.223	0.027	0.027	0.000	0.000	0.000	0.000
239	A	243	HIS	1	0.759	0.853	65.083	4.723	4.723	0.000	0.000	0.000	0.000
240	A	244	ALA	0	0.052	0.020	61.774	-0.049	-0.049	0.000	0.000	0.000	0.000
241	A	245	ILE	0	-0.023	-0.006	57.350	0.059	0.059	0.000	0.000	0.000	0.000
242	A	246	ALA	0	0.034	0.021	56.910	-0.065	-0.065	0.000	0.000	0.000	0.000
243	A	247	HIS	0	-0.029	-0.023	49.200	0.092	0.092	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.057	-0.031	54.012	-0.035	-0.035	0.000	0.000	0.000	0.000
245	A	249	THR	0	0.021	0.014	49.133	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	250	GLY	0	-0.011	-0.011	49.279	0.088	0.088	0.000	0.000	0.000	0.000
247	A	251	GLY	0	-0.030	-0.020	50.282	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	252	GLY	0	0.034	0.019	53.188	0.136	0.136	0.000	0.000	0.000	0.000
249	A	253	PHE	0	0.047	0.003	55.361	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	254	TRP	0	-0.046	-0.032	58.234	0.042	0.042	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.806	-0.886	52.021	-6.230	-6.230	0.000	0.000	0.000	0.000
252	A	256	ASN	0	-0.002	-0.008	52.939	-0.058	-0.058	0.000	0.000	0.000	0.000
253	A	257	ILE	0	0.042	0.039	56.364	0.013	0.013	0.000	0.000	0.000	0.000
254	A	258	PRO	0	-0.006	-0.014	59.120	0.042	0.042	0.000	0.000	0.000	0.000
255	A	259	ARG	1	0.839	0.921	51.473	6.236	6.236	0.000	0.000	0.000	0.000
256	A	260	VAL	0	-0.032	-0.007	57.853	-0.043	-0.043	0.000	0.000	0.000	0.000
257	A	261	LEU	0	-0.030	-0.004	60.325	0.073	0.073	0.000	0.000	0.000	0.000
258	A	262	PRO	0	0.008	0.013	63.429	-0.051	-0.051	0.000	0.000	0.000	0.000
259	A	263	ASP	-1	-0.920	-0.952	65.641	-5.018	-5.018	0.000	0.000	0.000	0.000
260	A	264	ASN	0	-0.085	-0.062	67.397	0.050	0.050	0.000	0.000	0.000	0.000
261	A	265	THR	0	-0.022	-0.009	67.421	0.064	0.064	0.000	0.000	0.000	0.000
262	A	266	GLN	0	-0.027	-0.011	67.788	-0.031	-0.031	0.000	0.000	0.000	0.000
263	A	267	ALA	0	-0.014	-0.007	65.338	0.051	0.051	0.000	0.000	0.000	0.000
264	A	268	VAL	0	-0.015	-0.009	67.416	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	269	ILE	0	-0.013	-0.010	64.540	0.008	0.008	0.000	0.000	0.000	0.000
266	A	270	ASP	-1	-0.793	-0.886	67.968	-4.484	-4.484	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.788	-0.862	66.051	-4.945	-4.945	0.000	0.000	0.000	0.000
268	A	272	SER	0	-0.097	-0.068	68.640	0.009	0.009	0.000	0.000	0.000	0.000
269	A	273	SER	0	-0.039	-0.031	68.695	0.000	0.000	0.000	0.000	0.000	0.000
270	A	274	TRP	0	-0.077	-0.047	62.427	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	275	GLN	0	0.011	0.007	66.046	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	276	TRP	0	0.005	0.003	61.680	-0.104	-0.104	0.000	0.000	0.000	0.000
273	A	277	PRO	0	0.018	0.004	58.765	0.029	0.029	0.000	0.000	0.000	0.000
274	A	278	GLU	-1	-0.884	-0.947	59.409	-5.363	-5.363	0.000	0.000	0.000	0.000
275	A	279	VAL	0	0.009	0.002	53.699	-0.024	-0.024	0.000	0.000	0.000	0.000
276	A	280	PHE	0	0.014	-0.003	54.490	-0.068	-0.068	0.000	0.000	0.000	0.000
277	A	281	ASN	0	0.066	0.032	58.012	0.013	0.013	0.000	0.000	0.000	0.000
278	A	282	TRP	0	0.009	0.013	53.143	0.003	0.003	0.000	0.000	0.000	0.000
279	A	283	LEU	0	-0.023	-0.017	52.143	-0.031	-0.031	0.000	0.000	0.000	0.000
280	A	284	GLN	0	-0.008	-0.018	56.026	0.005	0.005	0.000	0.000	0.000	0.000
281	A	285	THR	0	-0.040	-0.039	59.125	0.043	0.043	0.000	0.000	0.000	0.000
282	A	286	ALA	0	-0.033	-0.015	55.696	0.024	0.024	0.000	0.000	0.000	0.000
283	A	287	GLY	0	-0.019	-0.013	55.461	-0.068	-0.068	0.000	0.000	0.000	0.000
284	A	288	ASN	0	-0.109	-0.048	56.259	0.083	0.083	0.000	0.000	0.000	0.000
285	A	289	VAL	0	-0.029	0.003	55.967	0.014	0.014	0.000	0.000	0.000	0.000
286	A	290	GLU	-1	-0.830	-0.895	58.581	-5.197	-5.197	0.000	0.000	0.000	0.000
287	A	291	HIS	0	-0.017	-0.033	60.216	-0.093	-0.093	0.000	0.000	0.000	0.000
288	A	292	HIS	0	0.028	0.020	60.178	-0.088	-0.088	0.000	0.000	0.000	0.000
289	A	293	GLU	-1	-0.864	-0.955	54.629	-5.941	-5.941	0.000	0.000	0.000	0.000
290	A	294	MET	0	-0.043	-0.006	56.409	-0.159	-0.159	0.000	0.000	0.000	0.000
291	A	295	TYR	0	0.010	-0.026	57.099	-0.116	-0.116	0.000	0.000	0.000	0.000
292	A	296	ARG	1	0.717	0.878	52.514	6.009	6.009	0.000	0.000	0.000	0.000
293	A	297	THR	0	-0.051	-0.026	51.208	-0.174	-0.174	0.000	0.000	0.000	0.000
294	A	298	PHE	0	-0.013	-0.032	51.070	-0.169	-0.169	0.000	0.000	0.000	0.000
295	A	299	ASN	0	0.035	0.033	53.215	0.186	0.186	0.000	0.000	0.000	0.000
296	A	300	CYS	0	0.002	0.008	56.127	0.083	0.083	0.000	0.000	0.000	0.000
297	A	301	GLY	0	0.064	0.025	57.796	0.116	0.116	0.000	0.000	0.000	0.000
298	A	302	VAL	0	-0.031	-0.003	58.643	0.047	0.047	0.000	0.000	0.000	0.000
299	A	303	GLY	0	-0.010	0.001	55.287	-0.078	-0.078	0.000	0.000	0.000	0.000
300	A	304	MET	0	-0.040	-0.020	54.379	-0.090	-0.090	0.000	0.000	0.000	0.000
301	A	305	ILE	0	0.016	0.014	57.646	0.100	0.100	0.000	0.000	0.000	0.000
302	A	306	ILE	0	-0.022	-0.007	60.288	-0.074	-0.074	0.000	0.000	0.000	0.000
303	A	307	ALA	0	0.026	0.024	62.871	0.081	0.081	0.000	0.000	0.000	0.000
304	A	308	LEU	0	0.009	0.004	65.847	-0.048	-0.048	0.000	0.000	0.000	0.000
305	A	309	PRO	0	0.089	0.047	68.479	0.056	0.056	0.000	0.000	0.000	0.000
306	A	310	ALA	0	0.050	0.023	72.333	0.003	0.003	0.000	0.000	0.000	0.000
307	A	311	PRO	0	-0.078	-0.044	74.783	0.014	0.014	0.000	0.000	0.000	0.000
308	A	312	GLU	-1	-0.874	-0.955	71.436	-4.563	-4.563	0.000	0.000	0.000	0.000
309	A	313	VAL	0	0.032	0.026	70.625	-0.068	-0.068	0.000	0.000	0.000	0.000
310	A	314	ASP	-1	-0.875	-0.950	70.860	-4.416	-4.416	0.000	0.000	0.000	0.000
311	A	315	LYS	1	0.907	0.961	71.084	4.464	4.464	0.000	0.000	0.000	0.000
312	A	316	ALA	0	0.069	0.022	67.131	-0.049	-0.049	0.000	0.000	0.000	0.000
313	A	317	LEU	0	0.004	0.005	67.163	-0.073	-0.073	0.000	0.000	0.000	0.000
314	A	318	ALA	0	-0.049	-0.013	67.949	-0.045	-0.045	0.000	0.000	0.000	0.000
315	A	319	LEU	0	-0.059	-0.035	65.900	-0.031	-0.031	0.000	0.000	0.000	0.000
316	A	320	LEU	0	0.025	0.019	61.913	-0.079	-0.079	0.000	0.000	0.000	0.000
317	A	321	ASN	0	-0.034	-0.028	63.344	-0.116	-0.116	0.000	0.000	0.000	0.000
318	A	322	ALA	0	-0.070	-0.028	64.913	-0.026	-0.026	0.000	0.000	0.000	0.000
319	A	323	ASN	0	-0.055	-0.029	60.164	-0.070	-0.070	0.000	0.000	0.000	0.000
320	A	324	GLY	0	-0.011	0.006	60.065	-0.104	-0.104	0.000	0.000	0.000	0.000
321	A	325	GLU	-1	-0.800	-0.861	58.336	-5.717	-5.717	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.011	0.003	60.998	0.146	0.146	0.000	0.000	0.000	0.000
323	A	327	ALA	0	0.033	0.002	62.603	-0.061	-0.061	0.000	0.000	0.000	0.000
324	A	328	TRP	0	0.006	0.013	62.366	0.072	0.072	0.000	0.000	0.000	0.000
325	A	329	LYS	1	0.905	0.948	66.974	4.448	4.448	0.000	0.000	0.000	0.000
326	A	330	ILE	0	0.016	0.020	63.821	0.039	0.039	0.000	0.000	0.000	0.000
327	A	331	GLY	0	0.066	0.019	67.869	0.011	0.011	0.000	0.000	0.000	0.000
328	A	332	ILE	0	-0.112	-0.048	69.839	0.053	0.053	0.000	0.000	0.000	0.000
329	A	333	ILE	0	0.043	0.040	66.601	-0.041	-0.041	0.000	0.000	0.000	0.000
330	A	334	LYS	1	0.779	0.874	70.602	4.467	4.467	0.000	0.000	0.000	0.000
331	A	335	ALA	0	0.058	0.025	71.779	-0.070	-0.070	0.000	0.000	0.000	0.000
332	A	336	SER	0	-0.059	-0.033	71.861	0.074	0.074	0.000	0.000	0.000	0.000
333	A	337	ASP	-1	-0.841	-0.908	70.659	-4.662	-4.662	0.000	0.000	0.000	0.000
334	A	338	SER	0	-0.109	-0.051	68.031	0.028	0.028	0.000	0.000	0.000	0.000
335	A	339	GLU	-1	-0.909	-0.961	66.266	-4.763	-4.763	0.000	0.000	0.000	0.000
336	A	340	GLN	0	0.035	0.004	63.551	0.069	0.069	0.000	0.000	0.000	0.000
337	A	341	ARG	1	0.800	0.914	59.894	5.294	5.294	0.000	0.000	0.000	0.000
338	A	342	VAL	0	0.027	0.027	65.595	-0.040	-0.040	0.000	0.000	0.000	0.000
339	A	343	VAL	0	-0.028	-0.018	64.996	-0.014	-0.014	0.000	0.000	0.000	0.000
340	A	344	ILE	0	-0.046	-0.026	68.196	0.041	0.041	0.000	0.000	0.000	0.000
341	A	345	GLU	-2	-1.687	-1.814	71.895	-8.787	-8.787	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:5:THR)