FMO DATABASE

FMODB ID: YR3R2

Calculation Name: 5CI6-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5CI6

Chain ID: B

ChEMBL ID:

UniProt ID: Q39026

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	363
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6242096.928452
FMO2-HF: Nuclear repulsion	6094162.057408
FMO2-HF: Total energy	-147934.871044
FMO2-MP2: Total energy	-148364.205146

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:32:GLY)

Summations of interaction energy for fragment #1(A:32:GLY)

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.
-161.601	-159.24	0.017	-1.02	-1.357	-0.006

Interaction energy analysis for fragmet #1(A:32:GLY)

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 : 0.904

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	34	GLU	-1	-0.860	-0.933	3.843	-32.957	-31.169	-0.009	-0.842	-0.937	-0.005
6	A	37	PRO	0	-0.082	-0.044	3.109	-6.476	-6.149	0.027	-0.131	-0.223	-0.001
7	A	38	ALA	0	0.058	0.032	3.799	7.766	7.811	0.000	-0.034	-0.011	0.000
8	A	39	THR	0	-0.044	-0.021	4.840	-7.254	-7.053	-0.001	-0.013	-0.186	0.000
4	A	35	ASN	0	-0.004	0.012	5.918	3.124	3.124	0.000	0.000	0.000	0.000
5	A	36	ILE	0	0.038	0.023	6.202	-1.453	-1.453	0.000	0.000	0.000	0.000
9	A	40	LEU	0	0.010	0.018	7.417	3.118	3.118	0.000	0.000	0.000	0.000
10	A	41	SER	0	-0.031	-0.033	10.613	-0.199	-0.199	0.000	0.000	0.000	0.000
11	A	42	HIS	1	0.847	0.913	13.671	17.939	17.939	0.000	0.000	0.000	0.000
12	A	43	GLY	0	0.032	0.013	16.688	0.720	0.720	0.000	0.000	0.000	0.000
13	A	44	GLY	0	-0.015	-0.003	14.335	0.474	0.474	0.000	0.000	0.000	0.000
14	A	45	ARG	1	0.978	1.001	15.393	13.398	13.398	0.000	0.000	0.000	0.000
15	A	46	PHE	0	0.046	0.037	15.703	0.490	0.490	0.000	0.000	0.000	0.000
16	A	47	ILE	0	-0.033	-0.009	9.556	-1.273	-1.273	0.000	0.000	0.000	0.000
17	A	48	GLN	0	-0.068	-0.031	10.883	0.330	0.330	0.000	0.000	0.000	0.000
18	A	49	TYR	0	0.029	-0.017	8.418	-4.882	-4.882	0.000	0.000	0.000	0.000
19	A	50	ASN	0	-0.045	-0.036	7.781	2.855	2.855	0.000	0.000	0.000	0.000
20	A	51	ILE	0	0.023	0.004	9.445	1.334	1.334	0.000	0.000	0.000	0.000
21	A	52	PHE	0	0.022	0.013	10.895	1.400	1.400	0.000	0.000	0.000	0.000
22	A	53	GLY	0	-0.016	0.000	11.739	1.545	1.545	0.000	0.000	0.000	0.000
23	A	54	ASN	0	-0.007	-0.002	13.435	1.073	1.073	0.000	0.000	0.000	0.000
24	A	55	ILE	0	-0.017	-0.001	11.850	-0.473	-0.473	0.000	0.000	0.000	0.000
25	A	56	PHE	0	0.017	0.003	12.746	1.374	1.374	0.000	0.000	0.000	0.000
26	A	57	GLU	-1	-0.793	-0.893	13.083	-20.288	-20.288	0.000	0.000	0.000	0.000
27	A	58	VAL	0	0.066	0.036	14.144	1.035	1.035	0.000	0.000	0.000	0.000
28	A	59	THR	0	0.054	0.031	15.847	-0.671	-0.671	0.000	0.000	0.000	0.000
29	A	60	ALA	0	-0.018	-0.019	14.731	-0.316	-0.316	0.000	0.000	0.000	0.000
30	A	61	LYS	1	0.853	0.942	15.557	12.841	12.841	0.000	0.000	0.000	0.000
31	A	62	TYR	0	-0.014	-0.017	15.842	-0.148	-0.148	0.000	0.000	0.000	0.000
32	A	63	LYS	1	0.856	0.936	12.376	17.317	17.317	0.000	0.000	0.000	0.000
33	A	64	PRO	0	-0.023	0.019	7.947	0.633	0.633	0.000	0.000	0.000	0.000
34	A	65	PRO	0	0.013	-0.004	9.898	0.619	0.619	0.000	0.000	0.000	0.000
35	A	66	ILE	0	-0.010	-0.004	10.575	1.610	1.610	0.000	0.000	0.000	0.000
36	A	67	MET	0	-0.025	-0.021	11.572	-1.946	-1.946	0.000	0.000	0.000	0.000
37	A	68	PRO	0	-0.017	-0.019	12.773	1.145	1.145	0.000	0.000	0.000	0.000
38	A	69	ILE	0	0.023	0.029	15.951	0.043	0.043	0.000	0.000	0.000	0.000
39	A	70	GLY	0	-0.009	-0.021	18.698	0.596	0.596	0.000	0.000	0.000	0.000
40	A	71	LYS	1	0.822	0.915	19.671	11.995	11.995	0.000	0.000	0.000	0.000
41	A	72	GLY	0	0.065	0.053	22.021	0.033	0.033	0.000	0.000	0.000	0.000
42	A	73	ALA	0	0.011	0.003	24.820	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	74	TYR	-1	-0.653	-0.864	25.938	-10.388	-10.388	0.000	0.000	0.000	0.000
44	A	75	GLY	0	-0.035	-0.029	23.122	-0.112	-0.112	0.000	0.000	0.000	0.000
45	A	76	ILE	0	-0.075	-0.020	16.671	-0.228	-0.228	0.000	0.000	0.000	0.000
46	A	77	VAL	0	0.032	0.023	19.763	-0.063	-0.063	0.000	0.000	0.000	0.000
47	A	78	CYS	0	-0.050	-0.034	14.733	-0.895	-0.895	0.000	0.000	0.000	0.000
48	A	79	SER	0	0.039	0.044	17.127	0.664	0.664	0.000	0.000	0.000	0.000
49	A	80	ALA	0	0.018	-0.007	15.891	-1.548	-1.548	0.000	0.000	0.000	0.000
50	A	81	MET	0	0.029	0.011	16.569	1.033	1.033	0.000	0.000	0.000	0.000
51	A	82	ASN	0	0.044	0.029	17.566	-1.367	-1.367	0.000	0.000	0.000	0.000
52	A	83	SER	0	-0.088	-0.072	17.204	0.252	0.252	0.000	0.000	0.000	0.000
53	A	84	GLU	-1	-0.928	-0.969	19.275	-13.287	-13.287	0.000	0.000	0.000	0.000
54	A	85	THR	0	-0.039	-0.069	22.667	0.145	0.145	0.000	0.000	0.000	0.000
55	A	86	ASN	0	-0.067	-0.029	22.198	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	87	GLU	-1	-0.787	-0.843	23.282	-11.595	-11.595	0.000	0.000	0.000	0.000
57	A	88	SER	0	-0.023	-0.022	21.241	-0.550	-0.550	0.000	0.000	0.000	0.000
58	A	89	VAL	0	0.020	0.005	20.099	0.557	0.557	0.000	0.000	0.000	0.000
59	A	90	ALA	0	0.021	0.009	20.478	-0.837	-0.837	0.000	0.000	0.000	0.000
60	A	91	ILE	0	-0.018	-0.010	17.227	0.380	0.380	0.000	0.000	0.000	0.000
61	A	92	LYS	0	0.068	0.051	19.715	-0.734	-0.734	0.000	0.000	0.000	0.000
62	A	93	LYS	1	0.772	0.903	17.477	16.568	16.568	0.000	0.000	0.000	0.000
63	A	94	ILE	0	0.050	0.028	21.021	0.073	0.073	0.000	0.000	0.000	0.000
64	A	95	ALA	0	-0.025	-0.028	22.071	-0.238	-0.238	0.000	0.000	0.000	0.000
65	A	96	ASN	0	-0.087	-0.067	23.624	0.043	0.043	0.000	0.000	0.000	0.000
66	A	97	ALA	0	0.059	0.048	26.179	0.375	0.375	0.000	0.000	0.000	0.000
67	A	98	PHE	0	-0.015	-0.017	27.830	0.373	0.373	0.000	0.000	0.000	0.000
68	A	99	ASP	-1	-0.910	-0.955	30.137	-9.930	-9.930	0.000	0.000	0.000	0.000
69	A	100	ASN	0	0.021	0.016	32.298	0.579	0.579	0.000	0.000	0.000	0.000
70	A	101	LYS	1	0.922	0.951	34.803	7.664	7.664	0.000	0.000	0.000	0.000
71	A	102	ILE	0	-0.001	0.018	36.847	0.041	0.041	0.000	0.000	0.000	0.000
72	A	103	ASP	-1	-0.786	-0.895	31.450	-9.524	-9.524	0.000	0.000	0.000	0.000
73	A	104	ALA	0	-0.033	-0.008	32.527	-0.166	-0.166	0.000	0.000	0.000	0.000
74	A	105	LYS	0	-0.001	0.030	33.560	-0.150	-0.150	0.000	0.000	0.000	0.000
75	A	106	ARG	1	0.858	0.923	29.783	9.985	9.985	0.000	0.000	0.000	0.000
76	A	107	THR	0	-0.041	-0.024	29.012	-0.186	-0.186	0.000	0.000	0.000	0.000
77	A	108	LEU	0	-0.056	-0.034	32.169	-0.080	-0.080	0.000	0.000	0.000	0.000
78	A	109	ARG	0	-0.001	0.034	34.359	0.216	0.216	0.000	0.000	0.000	0.000
79	A	110	GLU	-1	-0.761	-0.856	31.037	-9.927	-9.927	0.000	0.000	0.000	0.000
80	A	111	ILE	0	-0.049	-0.031	29.280	-0.056	-0.056	0.000	0.000	0.000	0.000
81	A	112	LYS	1	0.842	0.894	32.990	8.689	8.689	0.000	0.000	0.000	0.000
82	A	113	LEU	0	0.016	0.021	36.625	0.159	0.159	0.000	0.000	0.000	0.000
83	A	114	LEU	0	0.030	-0.004	31.694	0.095	0.095	0.000	0.000	0.000	0.000
84	A	115	ARG	1	0.798	0.892	32.115	9.275	9.275	0.000	0.000	0.000	0.000
85	A	116	HIS	1	0.812	0.919	35.699	7.501	7.501	0.000	0.000	0.000	0.000
86	A	117	MET	0	-0.058	-0.021	37.439	0.299	0.299	0.000	0.000	0.000	0.000
87	A	118	ASP	-1	-0.951	-0.966	37.385	-8.325	-8.325	0.000	0.000	0.000	0.000
88	A	119	HIS	0	0.048	0.010	38.192	0.085	0.085	0.000	0.000	0.000	0.000
89	A	120	GLU	-1	-0.855	-0.903	37.310	-7.967	-7.967	0.000	0.000	0.000	0.000
90	A	121	ASN	0	-0.013	-0.010	36.584	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	122	ILE	0	-0.010	-0.001	35.678	0.024	0.024	0.000	0.000	0.000	0.000
92	A	123	VAL	0	-0.036	-0.004	29.516	-0.137	-0.137	0.000	0.000	0.000	0.000
93	A	124	ALA	0	0.031	0.021	31.197	0.082	0.082	0.000	0.000	0.000	0.000
94	A	125	ILE	0	-0.035	-0.020	27.761	-0.427	-0.427	0.000	0.000	0.000	0.000
95	A	126	ARG	1	0.824	0.894	25.904	10.848	10.848	0.000	0.000	0.000	0.000
96	A	127	ASP	-1	-0.756	-0.852	23.195	-13.074	-13.074	0.000	0.000	0.000	0.000
97	A	128	ILE	0	-0.004	0.010	25.419	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	129	ILE	0	-0.013	0.001	19.338	-0.097	-0.097	0.000	0.000	0.000	0.000
99	A	130	PRO	0	0.004	0.017	22.997	0.100	0.100	0.000	0.000	0.000	0.000
100	A	131	PRO	0	0.003	0.001	22.437	-0.669	-0.669	0.000	0.000	0.000	0.000
101	A	132	PRO	0	-0.044	-0.029	19.217	0.253	0.253	0.000	0.000	0.000	0.000
102	A	133	LEU	0	-0.036	-0.027	21.747	0.233	0.233	0.000	0.000	0.000	0.000
103	A	134	ARG	1	0.871	0.945	24.732	9.774	9.774	0.000	0.000	0.000	0.000
104	A	135	ASN	0	0.014	-0.010	27.959	0.011	0.011	0.000	0.000	0.000	0.000
105	A	136	ALA	0	-0.040	-0.020	24.105	0.126	0.126	0.000	0.000	0.000	0.000
106	A	137	PHE	0	-0.008	0.000	24.754	-0.415	-0.415	0.000	0.000	0.000	0.000
107	A	138	ASN	0	-0.029	-0.019	24.584	0.864	0.864	0.000	0.000	0.000	0.000
108	A	139	ASP	-1	-0.791	-0.894	20.279	-14.318	-14.318	0.000	0.000	0.000	0.000
109	A	140	VAL	0	-0.009	-0.010	23.266	0.024	0.024	0.000	0.000	0.000	0.000
110	A	141	TYR	0	0.008	0.008	17.269	-0.584	-0.584	0.000	0.000	0.000	0.000
111	A	142	ILE	0	0.045	0.028	22.355	0.171	0.171	0.000	0.000	0.000	0.000
112	A	143	ALA	0	-0.022	-0.006	22.262	-0.422	-0.422	0.000	0.000	0.000	0.000
113	A	144	TYR	0	0.059	0.005	23.692	0.501	0.501	0.000	0.000	0.000	0.000
114	A	145	GLU	-1	-0.781	-0.891	24.804	-10.467	-10.467	0.000	0.000	0.000	0.000
115	A	146	LEU	0	-0.086	-0.045	21.168	-0.092	-0.092	0.000	0.000	0.000	0.000
116	A	147	MET	0	-0.021	0.014	25.129	0.434	0.434	0.000	0.000	0.000	0.000
117	A	148	ASP	-1	-0.874	-0.922	25.679	-11.680	-11.680	0.000	0.000	0.000	0.000
118	A	149	THR	0	-0.081	-0.048	26.044	-0.380	-0.380	0.000	0.000	0.000	0.000
119	A	150	ASP	-1	-0.831	-0.897	28.172	-10.375	-10.375	0.000	0.000	0.000	0.000
120	A	151	LEU	0	0.066	0.025	30.871	0.042	0.042	0.000	0.000	0.000	0.000
121	A	152	HIS	0	0.001	0.007	30.959	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	153	GLN	0	-0.008	-0.011	26.439	0.296	0.296	0.000	0.000	0.000	0.000
123	A	154	ILE	0	-0.016	0.004	31.293	0.055	0.055	0.000	0.000	0.000	0.000
124	A	155	ILE	0	-0.002	0.012	33.856	0.148	0.148	0.000	0.000	0.000	0.000
125	A	156	ARG	1	0.933	0.958	28.465	10.664	10.664	0.000	0.000	0.000	0.000
126	A	157	SER	0	-0.086	-0.050	32.086	0.026	0.026	0.000	0.000	0.000	0.000
127	A	158	ASN	0	-0.059	-0.033	33.529	0.208	0.208	0.000	0.000	0.000	0.000
128	A	159	GLN	0	-0.036	0.004	33.790	-0.046	-0.046	0.000	0.000	0.000	0.000
129	A	160	ALA	0	0.014	0.001	36.905	0.158	0.158	0.000	0.000	0.000	0.000
130	A	161	LEU	0	0.014	0.001	37.257	-0.223	-0.223	0.000	0.000	0.000	0.000
131	A	162	SER	0	0.016	0.016	40.924	0.142	0.142	0.000	0.000	0.000	0.000
132	A	163	GLU	-1	-0.806	-0.898	43.770	-6.641	-6.641	0.000	0.000	0.000	0.000
133	A	164	GLU	-1	-0.932	-0.961	44.623	-7.067	-7.067	0.000	0.000	0.000	0.000
134	A	165	HIS	0	0.050	0.022	39.133	0.017	0.017	0.000	0.000	0.000	0.000
135	A	166	CYS	0	-0.030	-0.011	41.662	-0.132	-0.132	0.000	0.000	0.000	0.000
136	A	167	GLN	0	-0.038	-0.029	43.298	-0.100	-0.100	0.000	0.000	0.000	0.000
137	A	168	TYR	0	0.035	-0.008	39.042	0.139	0.139	0.000	0.000	0.000	0.000
138	A	169	PHE	0	-0.023	-0.020	36.788	-0.105	-0.105	0.000	0.000	0.000	0.000
139	A	170	LEU	0	0.004	-0.006	41.019	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	171	TYR	0	-0.013	-0.033	44.149	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	172	GLN	0	0.009	0.009	38.726	-0.115	-0.115	0.000	0.000	0.000	0.000
142	A	173	ILE	0	-0.014	0.001	39.850	-0.054	-0.054	0.000	0.000	0.000	0.000
143	A	174	LEU	0	0.004	-0.006	41.849	0.033	0.033	0.000	0.000	0.000	0.000
144	A	175	ARG	1	0.811	0.893	41.465	7.408	7.408	0.000	0.000	0.000	0.000
145	A	176	GLY	0	0.034	0.017	41.110	0.017	0.017	0.000	0.000	0.000	0.000
146	A	177	LEU	0	-0.042	-0.026	42.071	0.026	0.026	0.000	0.000	0.000	0.000
147	A	178	LYS	1	0.880	0.940	44.161	6.354	6.354	0.000	0.000	0.000	0.000
148	A	179	TYR	0	0.029	0.039	41.794	0.085	0.085	0.000	0.000	0.000	0.000
149	A	180	ILE	0	-0.018	-0.012	40.070	0.007	0.007	0.000	0.000	0.000	0.000
150	A	181	HIS	0	-0.064	-0.055	43.816	0.180	0.180	0.000	0.000	0.000	0.000
151	A	182	SER	0	-0.008	-0.011	47.450	0.062	0.062	0.000	0.000	0.000	0.000
152	A	183	ALA	0	-0.004	-0.003	44.449	0.077	0.077	0.000	0.000	0.000	0.000
153	A	184	ASN	0	-0.061	-0.033	46.410	0.004	0.004	0.000	0.000	0.000	0.000
154	A	185	VAL	0	-0.009	0.000	41.532	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	186	LEU	0	0.018	0.004	44.353	0.139	0.139	0.000	0.000	0.000	0.000
156	A	187	HIS	0	-0.034	-0.015	36.555	0.068	0.068	0.000	0.000	0.000	0.000
157	A	188	ARG	0	-0.086	-0.079	40.625	-0.350	-0.350	0.000	0.000	0.000	0.000
158	A	189	ASP	-1	-0.874	-0.949	36.847	-8.378	-8.378	0.000	0.000	0.000	0.000
159	A	190	LEU	0	0.029	0.026	38.291	-0.237	-0.237	0.000	0.000	0.000	0.000
160	A	191	LYS	1	0.832	0.894	34.094	9.172	9.172	0.000	0.000	0.000	0.000
161	A	192	PRO	0	-0.010	-0.006	35.966	-0.168	-0.168	0.000	0.000	0.000	0.000
162	A	193	SER	0	-0.026	-0.043	31.655	-0.070	-0.070	0.000	0.000	0.000	0.000
163	A	194	ASN	0	-0.026	0.002	31.745	-0.516	-0.516	0.000	0.000	0.000	0.000
164	A	195	LEU	0	0.005	0.001	33.681	0.200	0.200	0.000	0.000	0.000	0.000
165	A	196	LEU	0	0.033	0.011	28.514	-0.163	-0.163	0.000	0.000	0.000	0.000
166	A	197	LEU	0	-0.002	-0.017	30.929	0.332	0.332	0.000	0.000	0.000	0.000
167	A	198	ASN	0	0.050	0.014	29.711	-0.660	-0.660	0.000	0.000	0.000	0.000
168	A	199	ALA	0	-0.033	-0.030	30.241	0.309	0.309	0.000	0.000	0.000	0.000
169	A	200	ASN	0	-0.137	-0.081	32.106	0.232	0.232	0.000	0.000	0.000	0.000
170	A	201	CYS	0	-0.042	-0.024	34.776	0.211	0.211	0.000	0.000	0.000	0.000
171	A	202	ASP	-1	-0.794	-0.855	34.489	-8.518	-8.518	0.000	0.000	0.000	0.000
172	A	203	LEU	0	-0.055	-0.034	34.558	-0.266	-0.266	0.000	0.000	0.000	0.000
173	A	204	LYS	1	0.814	0.897	31.972	9.466	9.466	0.000	0.000	0.000	0.000
174	A	205	ILE	0	-0.020	0.001	34.357	-0.173	-0.173	0.000	0.000	0.000	0.000
175	A	206	CYS	0	-0.062	-0.037	31.135	-0.110	-0.110	0.000	0.000	0.000	0.000
176	A	207	ASP	-1	-0.789	-0.873	30.848	-9.853	-9.853	0.000	0.000	0.000	0.000
177	A	208	PHE	0	0.002	-0.007	33.208	0.309	0.309	0.000	0.000	0.000	0.000
178	A	209	GLY	0	-0.014	-0.016	35.759	-0.048	-0.048	0.000	0.000	0.000	0.000
179	A	210	LEU	0	-0.020	-0.013	36.245	0.058	0.058	0.000	0.000	0.000	0.000
180	A	211	ALA	0	0.028	0.010	40.059	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	212	ARG	0	-0.046	-0.023	41.038	0.024	0.024	0.000	0.000	0.000	0.000
182	A	213	VAL	0	-0.001	0.005	45.128	0.089	0.089	0.000	0.000	0.000	0.000
183	A	214	THR	0	-0.086	-0.059	48.834	0.118	0.118	0.000	0.000	0.000	0.000
184	A	215	SER	0	-0.025	-0.010	45.081	0.051	0.051	0.000	0.000	0.000	0.000
185	A	216	GLU	-1	-0.843	-0.896	44.905	-7.108	-7.108	0.000	0.000	0.000	0.000
186	A	217	SER	0	-0.008	-0.016	40.700	-0.134	-0.134	0.000	0.000	0.000	0.000
187	A	218	ASP	0	-0.095	-0.096	37.613	0.035	0.035	0.000	0.000	0.000	0.000
188	A	219	PHE	0	0.052	0.027	36.808	-0.201	-0.201	0.000	0.000	0.000	0.000
189	A	220	MET	0	-0.010	-0.007	28.616	-0.097	-0.097	0.000	0.000	0.000	0.000
190	A	221	THR	0	-0.074	-0.062	28.630	-0.056	-0.056	0.000	0.000	0.000	0.000
191	A	222	GLU	-1	-0.814	-0.882	31.103	-9.199	-9.199	0.000	0.000	0.000	0.000
192	A	223	TYR	0	-0.030	-0.011	32.189	0.290	0.290	0.000	0.000	0.000	0.000
193	A	224	VAL	0	-0.044	-0.003	35.274	0.306	0.306	0.000	0.000	0.000	0.000
194	A	225	VAL	0	-0.023	-0.023	35.537	0.256	0.256	0.000	0.000	0.000	0.000
195	A	226	THR	0	-0.003	0.007	35.887	0.250	0.250	0.000	0.000	0.000	0.000
196	A	227	ARG	1	0.829	0.885	39.017	7.297	7.297	0.000	0.000	0.000	0.000
197	A	228	TRP	0	-0.089	-0.030	38.519	0.063	0.063	0.000	0.000	0.000	0.000
198	A	229	TYR	0	-0.004	-0.033	38.961	0.066	0.066	0.000	0.000	0.000	0.000
199	A	230	ARG	1	0.884	0.958	40.113	7.675	7.675	0.000	0.000	0.000	0.000
200	A	231	ALA	0	0.040	0.031	45.805	0.076	0.076	0.000	0.000	0.000	0.000
201	A	232	PRO	0	0.007	-0.003	49.418	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	233	GLU	-1	-0.768	-0.899	51.779	-6.065	-6.065	0.000	0.000	0.000	0.000
203	A	234	LEU	0	0.017	0.019	46.298	0.016	0.016	0.000	0.000	0.000	0.000
204	A	235	LEU	0	-0.061	-0.029	47.255	-0.036	-0.036	0.000	0.000	0.000	0.000
205	A	236	LEU	0	-0.071	-0.035	50.382	0.056	0.056	0.000	0.000	0.000	0.000
206	A	237	ASN	0	-0.090	-0.041	51.271	0.083	0.083	0.000	0.000	0.000	0.000
207	A	238	SER	0	-0.036	-0.020	52.605	0.144	0.144	0.000	0.000	0.000	0.000
208	A	239	SER	0	-0.012	-0.027	52.215	-0.045	-0.045	0.000	0.000	0.000	0.000
209	A	240	ASP	-1	-0.974	-0.956	53.247	-5.643	-5.643	0.000	0.000	0.000	0.000
210	A	241	TYR	-1	-0.813	-0.904	47.261	-6.625	-6.625	0.000	0.000	0.000	0.000
211	A	242	THR	0	0.023	0.005	51.679	-0.031	-0.031	0.000	0.000	0.000	0.000
212	A	243	ALA	0	0.087	0.035	49.049	-0.084	-0.084	0.000	0.000	0.000	0.000
213	A	244	ALA	0	-0.010	-0.016	49.146	-0.093	-0.093	0.000	0.000	0.000	0.000
214	A	245	ILE	0	0.004	0.007	46.342	0.013	0.013	0.000	0.000	0.000	0.000
215	A	246	ASP	-1	-0.699	-0.822	44.326	-7.209	-7.209	0.000	0.000	0.000	0.000
216	A	247	VAL	0	-0.025	-0.018	45.833	-0.090	-0.090	0.000	0.000	0.000	0.000
217	A	248	TRP	0	0.016	0.019	47.396	0.065	0.065	0.000	0.000	0.000	0.000
218	A	249	SER	0	-0.003	-0.013	43.056	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	250	VAL	0	0.001	0.001	43.434	-0.119	-0.119	0.000	0.000	0.000	0.000
220	A	251	GLY	0	0.033	0.014	44.957	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	252	CYS	0	-0.077	-0.035	44.797	0.018	0.018	0.000	0.000	0.000	0.000
222	A	253	ILE	0	-0.013	-0.004	40.005	-0.081	-0.081	0.000	0.000	0.000	0.000
223	A	254	PHE	0	0.010	0.002	42.367	-0.097	-0.097	0.000	0.000	0.000	0.000
224	A	255	MET	0	0.003	0.003	44.554	0.033	0.033	0.000	0.000	0.000	0.000
225	A	256	GLU	-1	-0.826	-0.884	38.660	-8.092	-8.092	0.000	0.000	0.000	0.000
226	A	257	LEU	0	-0.006	-0.014	39.278	-0.155	-0.155	0.000	0.000	0.000	0.000
227	A	258	MET	0	-0.039	-0.009	41.810	-0.083	-0.083	0.000	0.000	0.000	0.000
228	A	259	ASP	-1	-0.826	-0.901	44.815	-6.772	-6.772	0.000	0.000	0.000	0.000
229	A	260	ARG	1	0.747	0.878	38.092	8.026	8.026	0.000	0.000	0.000	0.000
230	A	261	LYS	1	0.767	0.873	40.335	6.714	6.714	0.000	0.000	0.000	0.000
231	A	262	PRO	0	0.025	0.009	40.021	0.126	0.126	0.000	0.000	0.000	0.000
232	A	263	LEU	0	0.009	0.018	42.747	0.105	0.105	0.000	0.000	0.000	0.000
233	A	264	PHE	0	0.021	-0.001	45.608	0.161	0.161	0.000	0.000	0.000	0.000
234	A	265	PRO	0	0.022	0.023	43.547	-0.087	-0.087	0.000	0.000	0.000	0.000
235	A	266	GLY	0	0.016	0.013	44.709	0.070	0.070	0.000	0.000	0.000	0.000
236	A	267	ARG	0	-0.044	-0.035	44.303	-0.119	-0.119	0.000	0.000	0.000	0.000
237	A	268	ASP	-1	-0.855	-0.923	44.428	-6.636	-6.636	0.000	0.000	0.000	0.000
238	A	269	HIS	0	0.071	0.016	45.216	-0.026	-0.026	0.000	0.000	0.000	0.000
239	A	270	VAL	0	0.005	0.007	48.995	0.084	0.084	0.000	0.000	0.000	0.000
240	A	271	HIS	0	0.019	0.019	47.993	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	272	GLN	0	0.000	-0.012	45.777	-0.085	-0.085	0.000	0.000	0.000	0.000
242	A	273	LEU	0	0.016	0.007	49.360	0.050	0.050	0.000	0.000	0.000	0.000
243	A	274	ARG	0	-0.038	-0.009	52.927	0.030	0.030	0.000	0.000	0.000	0.000
244	A	275	LEU	0	0.018	0.004	48.505	0.067	0.067	0.000	0.000	0.000	0.000
245	A	276	LEU	0	-0.002	0.013	49.763	0.011	0.011	0.000	0.000	0.000	0.000
246	A	277	MET	0	-0.010	0.009	53.189	0.095	0.095	0.000	0.000	0.000	0.000
247	A	278	GLU	-1	-0.967	-0.989	54.762	-5.756	-5.756	0.000	0.000	0.000	0.000
248	A	279	LEU	0	-0.068	-0.021	51.998	0.013	0.013	0.000	0.000	0.000	0.000
249	A	280	ILE	0	0.019	-0.011	54.493	0.088	0.088	0.000	0.000	0.000	0.000
250	A	281	GLY	0	-0.001	0.011	57.291	0.099	0.099	0.000	0.000	0.000	0.000
251	A	282	THR	0	-0.055	-0.046	59.586	-0.040	-0.040	0.000	0.000	0.000	0.000
252	A	283	PRO	0	-0.027	-0.009	60.795	0.031	0.031	0.000	0.000	0.000	0.000
253	A	284	SER	0	-0.022	-0.016	63.178	0.051	0.051	0.000	0.000	0.000	0.000
254	A	285	GLU	-1	-0.772	-0.901	66.784	-4.721	-4.721	0.000	0.000	0.000	0.000
255	A	286	GLU	-1	-0.977	-1.000	68.511	-4.544	-4.544	0.000	0.000	0.000	0.000
256	A	287	GLU	-1	-0.936	-0.944	67.381	-4.662	-4.662	0.000	0.000	0.000	0.000
257	A	288	LEU	0	-0.050	-0.005	61.120	-0.055	-0.055	0.000	0.000	0.000	0.000
258	A	289	GLU	-1	-0.840	-0.931	62.590	-5.178	-5.178	0.000	0.000	0.000	0.000
259	A	290	PHE	0	0.045	0.018	56.532	0.050	0.050	0.000	0.000	0.000	0.000
260	A	291	LEU	0	-0.011	0.016	57.612	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	292	ASN	0	0.039	0.010	57.464	0.117	0.117	0.000	0.000	0.000	0.000
262	A	293	GLU	-1	-0.773	-0.899	61.535	-4.865	-4.865	0.000	0.000	0.000	0.000
263	A	294	ASN	0	-0.080	-0.041	58.364	0.077	0.077	0.000	0.000	0.000	0.000
264	A	295	ALA	0	0.032	0.025	57.769	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	296	LYS	1	0.901	0.959	59.682	4.782	4.782	0.000	0.000	0.000	0.000
266	A	297	ARG	1	0.936	0.960	62.895	4.977	4.977	0.000	0.000	0.000	0.000
267	A	298	TYR	0	-0.037	-0.010	55.311	0.009	0.009	0.000	0.000	0.000	0.000
268	A	299	ILE	0	0.048	0.016	58.983	0.013	0.013	0.000	0.000	0.000	0.000
269	A	300	ARG	1	0.777	0.875	61.402	4.808	4.808	0.000	0.000	0.000	0.000
270	A	301	GLN	0	-0.078	-0.033	61.125	0.023	0.023	0.000	0.000	0.000	0.000
271	A	302	LEU	0	-0.026	0.001	57.983	0.002	0.002	0.000	0.000	0.000	0.000
272	A	303	PRO	0	-0.030	-0.004	60.947	0.092	0.092	0.000	0.000	0.000	0.000
273	A	304	PRO	0	-0.007	-0.003	62.692	-0.054	-0.054	0.000	0.000	0.000	0.000
274	A	305	TYR	0	0.048	0.015	58.410	0.001	0.001	0.000	0.000	0.000	0.000
275	A	306	PRO	0	-0.033	-0.008	62.259	0.030	0.030	0.000	0.000	0.000	0.000
276	A	307	ARG	1	0.839	0.907	57.691	5.409	5.409	0.000	0.000	0.000	0.000
277	A	308	GLN	0	0.003	0.007	56.806	-0.034	-0.034	0.000	0.000	0.000	0.000
278	A	309	SER	0	-0.042	-0.032	58.757	-0.051	-0.051	0.000	0.000	0.000	0.000
279	A	310	ILE	0	0.065	0.021	53.321	-0.055	-0.055	0.000	0.000	0.000	0.000
280	A	311	THR	0	0.023	0.003	55.067	-0.083	-0.083	0.000	0.000	0.000	0.000
281	A	312	ASP	-1	-0.913	-0.938	56.639	-5.331	-5.331	0.000	0.000	0.000	0.000
282	A	313	LYS	1	0.855	0.938	52.575	5.931	5.931	0.000	0.000	0.000	0.000
283	A	314	PHE	0	-0.013	-0.004	49.078	-0.104	-0.104	0.000	0.000	0.000	0.000
284	A	315	PRO	0	0.011	0.005	52.859	-0.035	-0.035	0.000	0.000	0.000	0.000
285	A	316	THR	0	-0.067	-0.038	49.308	0.036	0.036	0.000	0.000	0.000	0.000
286	A	317	VAL	0	0.003	0.020	48.995	-0.084	-0.084	0.000	0.000	0.000	0.000
287	A	318	HIS	0	0.066	0.038	50.996	0.159	0.159	0.000	0.000	0.000	0.000
288	A	319	PRO	0	0.009	-0.006	52.980	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	320	LEU	0	-0.008	-0.009	54.635	0.050	0.050	0.000	0.000	0.000	0.000
290	A	321	ALA	0	0.049	0.034	50.222	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	322	ILE	0	-0.021	-0.016	52.238	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	323	ASP	-1	-0.904	-0.928	54.348	-5.467	-5.467	0.000	0.000	0.000	0.000
293	A	324	LEU	0	0.032	0.015	50.420	0.014	0.014	0.000	0.000	0.000	0.000
294	A	325	ILE	0	-0.014	-0.026	48.652	-0.058	-0.058	0.000	0.000	0.000	0.000
295	A	326	GLU	-1	-0.837	-0.907	52.331	-5.523	-5.523	0.000	0.000	0.000	0.000
296	A	327	LYS	0	-0.004	0.007	55.755	0.067	0.067	0.000	0.000	0.000	0.000
297	A	328	MET	0	-0.015	-0.006	47.897	-0.028	-0.028	0.000	0.000	0.000	0.000
298	A	329	LEU	0	-0.067	-0.021	49.190	-0.068	-0.068	0.000	0.000	0.000	0.000
299	A	330	THR	0	-0.001	-0.003	53.235	0.087	0.087	0.000	0.000	0.000	0.000
300	A	331	PHE	0	0.040	0.002	55.106	-0.110	-0.110	0.000	0.000	0.000	0.000
301	A	332	ASP	-1	-0.825	-0.908	56.204	-5.339	-5.339	0.000	0.000	0.000	0.000
302	A	333	PRO	0	-0.039	0.013	54.720	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	334	ARG	1	0.899	0.920	57.054	5.456	5.456	0.000	0.000	0.000	0.000
304	A	335	ARG	1	0.818	0.884	59.136	5.070	5.070	0.000	0.000	0.000	0.000
305	A	336	ARG	1	0.725	0.876	52.147	6.013	6.013	0.000	0.000	0.000	0.000
306	A	337	ILE	0	-0.036	-0.020	52.819	0.083	0.083	0.000	0.000	0.000	0.000
307	A	338	THR	0	-0.014	-0.025	53.754	-0.110	-0.110	0.000	0.000	0.000	0.000
308	A	339	VAL	0	0.069	0.016	48.041	0.014	0.014	0.000	0.000	0.000	0.000
309	A	340	LEU	0	0.007	0.011	50.965	-0.038	-0.038	0.000	0.000	0.000	0.000
310	A	341	ASP	-1	-0.865	-0.928	53.458	-5.520	-5.520	0.000	0.000	0.000	0.000
311	A	342	ALA	0	-0.040	-0.026	50.822	0.029	0.029	0.000	0.000	0.000	0.000
312	A	343	LEU	0	-0.059	-0.020	47.519	-0.039	-0.039	0.000	0.000	0.000	0.000
313	A	344	ALA	0	-0.001	0.009	51.341	0.004	0.004	0.000	0.000	0.000	0.000
314	A	345	HIS	0	-0.032	-0.010	53.444	0.056	0.056	0.000	0.000	0.000	0.000
315	A	346	PRO	0	-0.015	-0.028	54.365	-0.069	-0.069	0.000	0.000	0.000	0.000
316	A	347	TYR	0	-0.061	-0.055	48.000	-0.040	-0.040	0.000	0.000	0.000	0.000
317	A	348	LEU	0	0.013	0.013	48.083	-0.125	-0.125	0.000	0.000	0.000	0.000
318	A	349	ASN	0	-0.004	-0.004	51.247	-0.105	-0.105	0.000	0.000	0.000	0.000
319	A	350	SER	0	-0.048	-0.017	50.016	0.068	0.068	0.000	0.000	0.000	0.000
320	A	351	LEU	0	-0.035	-0.013	45.713	-0.075	-0.075	0.000	0.000	0.000	0.000
321	A	352	HIS	0	-0.084	-0.046	49.107	0.076	0.076	0.000	0.000	0.000	0.000
322	A	353	ASP	-1	-0.802	-0.867	50.135	-5.998	-5.998	0.000	0.000	0.000	0.000
323	A	354	ILE	0	-0.037	-0.024	50.735	-0.068	-0.068	0.000	0.000	0.000	0.000
324	A	355	SER	0	-0.162	-0.103	52.368	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	356	ASP	-1	-0.878	-0.934	46.074	-7.009	-7.009	0.000	0.000	0.000	0.000
326	A	357	GLU	-1	-0.756	-0.857	46.962	-6.472	-6.472	0.000	0.000	0.000	0.000
327	A	358	PRO	0	0.005	0.010	45.198	0.139	0.139	0.000	0.000	0.000	0.000
328	A	359	GLU	-1	-0.917	-0.966	46.848	-6.201	-6.201	0.000	0.000	0.000	0.000
329	A	360	CYS	0	-0.057	-0.016	43.830	-0.067	-0.067	0.000	0.000	0.000	0.000
330	A	361	THR	0	-0.023	-0.016	46.316	0.109	0.109	0.000	0.000	0.000	0.000
331	A	362	ILE	0	-0.043	-0.018	45.381	0.156	0.156	0.000	0.000	0.000	0.000
332	A	363	PRO	0	0.043	0.022	46.322	-0.160	-0.160	0.000	0.000	0.000	0.000
333	A	364	PHE	0	0.004	0.022	46.325	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	365	ASN	0	-0.018	-0.022	43.182	-0.242	-0.242	0.000	0.000	0.000	0.000
335	A	366	PHE	0	-0.103	-0.020	39.862	0.035	0.035	0.000	0.000	0.000	0.000
336	A	367	ASP	-1	-0.911	-0.973	44.948	-6.480	-6.480	0.000	0.000	0.000	0.000
337	A	368	PHE	0	0.052	0.024	43.556	-0.141	-0.141	0.000	0.000	0.000	0.000
338	A	369	GLU	-1	-0.876	-0.946	38.947	-7.763	-7.763	0.000	0.000	0.000	0.000
339	A	370	ASN	0	-0.014	-0.003	42.416	-0.049	-0.049	0.000	0.000	0.000	0.000
340	A	371	HIS	0	-0.107	-0.059	44.789	0.023	0.023	0.000	0.000	0.000	0.000
341	A	372	ALA	0	0.097	0.052	43.669	-0.047	-0.047	0.000	0.000	0.000	0.000
342	A	373	LEU	0	-0.023	-0.010	40.294	0.119	0.119	0.000	0.000	0.000	0.000
343	A	374	SER	0	-0.017	-0.019	39.353	-0.095	-0.095	0.000	0.000	0.000	0.000
344	A	375	GLU	-1	-0.772	-0.909	34.322	-8.482	-8.482	0.000	0.000	0.000	0.000
345	A	376	GLU	-1	-0.872	-0.935	33.775	-9.501	-9.501	0.000	0.000	0.000	0.000
346	A	377	GLN	0	-0.015	-0.030	35.249	-0.013	-0.013	0.000	0.000	0.000	0.000
347	A	378	MET	0	0.028	0.040	35.207	-0.043	-0.043	0.000	0.000	0.000	0.000
348	A	379	LYS	1	0.879	0.962	29.552	10.176	10.176	0.000	0.000	0.000	0.000
349	A	380	GLU	-1	-0.860	-0.904	31.974	-9.209	-9.209	0.000	0.000	0.000	0.000
350	A	381	LEU	0	-0.007	-0.007	34.094	-0.104	-0.104	0.000	0.000	0.000	0.000
351	A	382	ILE	0	0.038	0.018	29.072	-0.077	-0.077	0.000	0.000	0.000	0.000
352	A	383	TYR	0	-0.013	-0.013	27.648	-0.406	-0.406	0.000	0.000	0.000	0.000
353	A	384	ARG	1	0.826	0.887	30.742	8.395	8.395	0.000	0.000	0.000	0.000
354	A	385	GLU	-1	-0.775	-0.862	31.450	-9.010	-9.010	0.000	0.000	0.000	0.000
355	A	386	ALA	0	0.000	0.000	26.799	-0.129	-0.129	0.000	0.000	0.000	0.000
356	A	387	LEU	0	-0.028	-0.021	28.156	-0.230	-0.230	0.000	0.000	0.000	0.000
357	A	388	ALA	0	-0.061	-0.013	30.073	0.130	0.130	0.000	0.000	0.000	0.000
358	A	389	PHE	0	-0.020	-0.009	27.282	0.083	0.083	0.000	0.000	0.000	0.000
359	A	390	ASN	0	-0.129	-0.062	24.207	-0.849	-0.849	0.000	0.000	0.000	0.000
360	A	391	PRO	0	0.047	0.025	27.363	0.093	0.093	0.000	0.000	0.000	0.000
361	A	392	GLU	-1	-0.912	-0.948	25.609	-10.779	-10.779	0.000	0.000	0.000	0.000
362	A	393	TYR	0	-0.192	-0.145	19.511	-0.343	-0.343	0.000	0.000	0.000	0.000
363	A	394	GLN	-1	-0.899	-0.921	26.429	-9.987	-9.987	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:GLY)