FMO DATABASE

FMODB ID: ZL6ZN

Calculation Name: 3DTU-B-Xray547

Preferred Name:

Target Type:

Ligand 3-letter code: HEA | DMU | DXC | PO4 | HTO | TRD | CA | CD | CU | MG | OH

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DTU

Chain ID: B

ChEMBL ID:

UniProt ID: P33517

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	259
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3032838.332303
FMO2-HF: Nuclear repulsion	2932476.112169
FMO2-HF: Total energy	-100362.220135
FMO2-MP2: Total energy	-100658.943348

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:29:SER)

Summations of interaction energy for fragment #1(A:29:SER)

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.
-190.755	-189.134	0.009	-0.637	-0.993	-0.002

Interaction energy analysis for fragmet #1(A:29:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.907

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	31	GLU	-1	-0.892	-0.942	3.654	-35.948	-34.467	0.011	-0.631	-0.861	-0.002
157	A	185	TYR	0	-0.059	-0.040	4.976	-5.973	-5.896	-0.001	-0.002	-0.074	0.000
219	A	247	ILE	0	-0.033	-0.008	4.636	1.012	1.075	-0.001	-0.004	-0.058	0.000
4	A	32	ILE	0	0.014	0.010	5.993	3.108	3.108	0.000	0.000	0.000	0.000
5	A	33	ILE	0	-0.034	-0.002	8.192	2.630	2.630	0.000	0.000	0.000	0.000
6	A	34	GLY	0	0.001	-0.006	11.530	2.196	2.196	0.000	0.000	0.000	0.000
7	A	35	ARG	1	0.943	0.984	11.713	23.128	23.128	0.000	0.000	0.000	0.000
8	A	36	PRO	0	0.013	0.014	14.894	0.393	0.393	0.000	0.000	0.000	0.000
9	A	37	GLN	0	0.019	0.001	15.612	-1.075	-1.075	0.000	0.000	0.000	0.000
10	A	38	PRO	0	0.042	0.003	17.132	0.934	0.934	0.000	0.000	0.000	0.000
11	A	39	GLY	0	-0.015	-0.003	20.298	0.022	0.022	0.000	0.000	0.000	0.000
12	A	40	GLY	0	-0.026	0.000	21.917	0.312	0.312	0.000	0.000	0.000	0.000
13	A	41	THR	0	-0.032	-0.026	22.734	0.178	0.178	0.000	0.000	0.000	0.000
14	A	42	GLY	0	0.017	0.012	24.060	0.497	0.497	0.000	0.000	0.000	0.000
15	A	43	PHE	0	-0.038	-0.007	22.531	-0.381	-0.381	0.000	0.000	0.000	0.000
16	A	44	GLN	0	0.024	0.013	17.177	-0.919	-0.919	0.000	0.000	0.000	0.000
17	A	45	PRO	0	-0.013	-0.020	15.231	0.601	0.601	0.000	0.000	0.000	0.000
18	A	46	SER	0	0.014	-0.001	17.569	-0.555	-0.555	0.000	0.000	0.000	0.000
19	A	47	ALA	0	0.011	0.001	15.363	-1.111	-1.111	0.000	0.000	0.000	0.000
20	A	48	SER	0	0.022	0.022	17.297	-0.182	-0.182	0.000	0.000	0.000	0.000
21	A	49	PRO	0	0.036	0.034	20.446	0.373	0.373	0.000	0.000	0.000	0.000
22	A	50	VAL	0	0.035	0.019	23.848	0.572	0.572	0.000	0.000	0.000	0.000
23	A	51	ALA	0	0.002	0.005	21.293	0.435	0.435	0.000	0.000	0.000	0.000
24	A	52	THR	0	-0.008	0.003	22.649	0.237	0.237	0.000	0.000	0.000	0.000
25	A	53	GLN	0	0.029	0.019	24.640	0.432	0.432	0.000	0.000	0.000	0.000
26	A	54	ILE	0	0.008	0.019	25.709	0.417	0.417	0.000	0.000	0.000	0.000
27	A	55	HIS	0	-0.041	-0.019	21.149	0.441	0.441	0.000	0.000	0.000	0.000
28	A	56	TRP	0	-0.033	-0.006	26.684	0.378	0.378	0.000	0.000	0.000	0.000
29	A	57	LEU	0	-0.011	-0.008	29.642	0.403	0.403	0.000	0.000	0.000	0.000
30	A	58	ASP	-1	-0.885	-0.943	29.391	-10.159	-10.159	0.000	0.000	0.000	0.000
31	A	59	GLY	0	0.052	0.021	30.379	0.311	0.311	0.000	0.000	0.000	0.000
32	A	60	PHE	0	-0.045	-0.025	31.677	0.388	0.388	0.000	0.000	0.000	0.000
33	A	61	ILE	0	0.023	0.000	34.786	0.371	0.371	0.000	0.000	0.000	0.000
34	A	62	LEU	0	0.007	0.010	31.627	0.345	0.345	0.000	0.000	0.000	0.000
35	A	63	VAL	0	0.000	-0.007	34.789	0.263	0.263	0.000	0.000	0.000	0.000
36	A	64	ILE	0	-0.010	0.007	37.150	0.310	0.310	0.000	0.000	0.000	0.000
37	A	65	ILE	0	0.015	-0.001	36.497	0.275	0.275	0.000	0.000	0.000	0.000
38	A	66	ALA	0	0.013	0.032	37.485	0.200	0.200	0.000	0.000	0.000	0.000
39	A	67	ALA	0	0.001	0.001	39.615	0.207	0.207	0.000	0.000	0.000	0.000
40	A	68	ILE	0	-0.008	-0.007	42.497	0.240	0.240	0.000	0.000	0.000	0.000
41	A	69	THR	0	0.003	-0.011	41.719	0.212	0.212	0.000	0.000	0.000	0.000
42	A	70	ILE	0	-0.013	0.004	40.429	0.183	0.183	0.000	0.000	0.000	0.000
43	A	71	PHE	0	0.000	0.002	44.597	0.200	0.200	0.000	0.000	0.000	0.000
44	A	72	VAL	0	0.028	0.006	47.457	0.186	0.186	0.000	0.000	0.000	0.000
45	A	73	THR	0	-0.018	-0.020	45.683	0.147	0.147	0.000	0.000	0.000	0.000
46	A	74	LEU	0	-0.014	-0.014	47.112	0.149	0.149	0.000	0.000	0.000	0.000
47	A	75	LEU	0	-0.017	0.000	50.028	0.179	0.179	0.000	0.000	0.000	0.000
48	A	76	ILE	0	0.007	0.011	50.236	0.169	0.169	0.000	0.000	0.000	0.000
49	A	77	LEU	0	-0.001	-0.002	48.527	0.141	0.141	0.000	0.000	0.000	0.000
50	A	78	TYR	0	0.009	0.001	52.970	0.160	0.160	0.000	0.000	0.000	0.000
51	A	79	ALA	0	0.006	-0.002	55.486	0.142	0.142	0.000	0.000	0.000	0.000
52	A	80	VAL	0	0.018	0.004	55.700	0.139	0.139	0.000	0.000	0.000	0.000
53	A	81	TRP	0	0.024	0.010	56.449	0.148	0.148	0.000	0.000	0.000	0.000
54	A	82	ARG	1	0.843	0.918	58.370	5.153	5.153	0.000	0.000	0.000	0.000
55	A	83	PHE	0	-0.029	-0.030	60.904	0.132	0.132	0.000	0.000	0.000	0.000
56	A	84	HIS	0	0.094	0.066	60.849	0.098	0.098	0.000	0.000	0.000	0.000
57	A	85	GLU	-1	-0.870	-0.925	62.892	-4.827	-4.827	0.000	0.000	0.000	0.000
58	A	86	LYS	1	0.942	0.962	65.091	4.831	4.831	0.000	0.000	0.000	0.000
59	A	87	ARG	1	0.825	0.932	61.730	5.247	5.247	0.000	0.000	0.000	0.000
60	A	88	ASN	0	-0.061	-0.052	66.131	0.106	0.106	0.000	0.000	0.000	0.000
61	A	89	LYS	1	0.911	0.959	67.793	4.617	4.617	0.000	0.000	0.000	0.000
62	A	90	VAL	0	0.007	0.013	70.534	0.053	0.053	0.000	0.000	0.000	0.000
63	A	91	PRO	0	0.001	0.021	68.702	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	92	ALA	0	0.009	0.000	67.638	0.073	0.073	0.000	0.000	0.000	0.000
65	A	93	ARG	1	0.959	0.956	69.431	4.292	4.292	0.000	0.000	0.000	0.000
66	A	94	PHE	0	-0.007	0.012	64.051	0.050	0.050	0.000	0.000	0.000	0.000
67	A	95	THR	0	0.006	-0.019	66.636	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	96	HIS	0	0.014	0.031	65.583	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	97	ASN	0	-0.059	-0.045	63.329	0.065	0.065	0.000	0.000	0.000	0.000
70	A	98	SER	0	0.089	0.046	63.349	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	99	PRO	0	-0.004	-0.004	62.972	-0.070	-0.070	0.000	0.000	0.000	0.000
72	A	100	LEU	0	-0.004	0.007	57.640	-0.088	-0.088	0.000	0.000	0.000	0.000
73	A	101	GLU	-1	-0.802	-0.904	58.635	-5.196	-5.196	0.000	0.000	0.000	0.000
74	A	102	ILE	0	-0.003	0.012	58.751	-0.091	-0.091	0.000	0.000	0.000	0.000
75	A	103	ALA	0	0.005	0.005	56.667	-0.108	-0.108	0.000	0.000	0.000	0.000
76	A	104	TRP	0	-0.003	-0.017	54.182	-0.114	-0.114	0.000	0.000	0.000	0.000
77	A	105	THR	0	-0.024	-0.015	53.790	-0.099	-0.099	0.000	0.000	0.000	0.000
78	A	106	ILE	0	-0.015	-0.017	53.623	-0.099	-0.099	0.000	0.000	0.000	0.000
79	A	107	VAL	0	0.003	0.007	49.811	-0.111	-0.111	0.000	0.000	0.000	0.000
80	A	108	PRO	0	0.016	-0.001	48.449	-0.150	-0.150	0.000	0.000	0.000	0.000
81	A	109	ILE	0	0.019	0.022	48.053	-0.139	-0.139	0.000	0.000	0.000	0.000
82	A	110	VAL	0	-0.001	-0.003	48.353	-0.109	-0.109	0.000	0.000	0.000	0.000
83	A	111	ILE	0	0.002	0.003	43.760	-0.141	-0.141	0.000	0.000	0.000	0.000
84	A	112	LEU	0	0.004	0.003	43.813	-0.193	-0.193	0.000	0.000	0.000	0.000
85	A	113	VAL	0	-0.015	-0.003	43.988	-0.141	-0.141	0.000	0.000	0.000	0.000
86	A	114	ALA	0	-0.016	-0.004	43.259	-0.120	-0.120	0.000	0.000	0.000	0.000
87	A	115	ILE	0	0.012	-0.003	38.742	-0.191	-0.191	0.000	0.000	0.000	0.000
88	A	116	GLY	0	0.007	0.002	39.450	-0.222	-0.222	0.000	0.000	0.000	0.000
89	A	117	ALA	0	-0.031	-0.020	40.444	-0.135	-0.135	0.000	0.000	0.000	0.000
90	A	118	PHE	0	-0.013	-0.010	36.689	-0.090	-0.090	0.000	0.000	0.000	0.000
91	A	119	SER	0	-0.010	-0.002	35.728	-0.342	-0.342	0.000	0.000	0.000	0.000
92	A	120	LEU	0	0.005	-0.001	35.728	-0.189	-0.189	0.000	0.000	0.000	0.000
93	A	121	PRO	0	0.005	-0.004	35.769	-0.108	-0.108	0.000	0.000	0.000	0.000
94	A	122	VAL	0	0.004	0.019	30.405	-0.205	-0.205	0.000	0.000	0.000	0.000
95	A	123	LEU	0	-0.005	0.000	32.027	-0.220	-0.220	0.000	0.000	0.000	0.000
96	A	124	PHE	0	-0.037	-0.022	33.745	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	125	ASN	0	0.006	-0.001	28.280	-0.079	-0.079	0.000	0.000	0.000	0.000
98	A	126	GLN	0	-0.018	-0.005	28.312	-0.376	-0.376	0.000	0.000	0.000	0.000
99	A	127	GLN	0	-0.039	-0.026	29.798	-0.405	-0.405	0.000	0.000	0.000	0.000
100	A	128	GLU	-1	-0.956	-0.976	32.548	-8.712	-8.712	0.000	0.000	0.000	0.000
101	A	129	ILE	0	-0.080	-0.036	28.830	-0.272	-0.272	0.000	0.000	0.000	0.000
102	A	130	PRO	0	-0.015	-0.001	27.813	0.286	0.286	0.000	0.000	0.000	0.000
103	A	131	GLU	-1	-0.943	-0.970	29.592	-9.818	-9.818	0.000	0.000	0.000	0.000
104	A	132	ALA	0	-0.038	-0.022	25.570	-0.361	-0.361	0.000	0.000	0.000	0.000
105	A	133	ASP	-1	-0.842	-0.905	22.394	-13.099	-13.099	0.000	0.000	0.000	0.000
106	A	134	VAL	0	-0.015	-0.019	19.022	-0.343	-0.343	0.000	0.000	0.000	0.000
107	A	135	THR	0	0.007	0.017	22.304	0.080	0.080	0.000	0.000	0.000	0.000
108	A	136	VAL	0	-0.030	-0.014	19.787	-0.256	-0.256	0.000	0.000	0.000	0.000
109	A	137	LYS	1	0.876	0.934	23.238	10.892	10.892	0.000	0.000	0.000	0.000
110	A	138	VAL	0	-0.007	-0.005	21.912	-0.282	-0.282	0.000	0.000	0.000	0.000
111	A	139	THR	0	-0.033	-0.013	24.679	0.648	0.648	0.000	0.000	0.000	0.000
112	A	140	GLY	0	0.013	0.002	25.488	-0.459	-0.459	0.000	0.000	0.000	0.000
113	A	141	TYR	0	0.013	-0.004	25.984	0.453	0.453	0.000	0.000	0.000	0.000
114	A	142	GLN	0	-0.059	-0.038	27.448	-0.168	-0.168	0.000	0.000	0.000	0.000
115	A	143	TRP	0	-0.070	-0.077	26.231	0.314	0.314	0.000	0.000	0.000	0.000
116	A	144	TYR	0	-0.034	-0.017	22.897	-0.216	-0.216	0.000	0.000	0.000	0.000
117	A	145	TRP	0	0.002	-0.005	20.795	0.666	0.666	0.000	0.000	0.000	0.000
118	A	146	GLY	0	0.033	0.015	22.059	-0.292	-0.292	0.000	0.000	0.000	0.000
119	A	147	TYR	0	-0.025	-0.015	19.106	0.107	0.107	0.000	0.000	0.000	0.000
120	A	148	GLU	-1	-0.804	-0.900	22.067	-10.958	-10.958	0.000	0.000	0.000	0.000
121	A	149	TYR	0	-0.008	-0.040	16.441	-0.205	-0.205	0.000	0.000	0.000	0.000
122	A	150	PRO	0	-0.002	-0.004	23.241	0.059	0.059	0.000	0.000	0.000	0.000
123	A	151	ASP	-1	-0.893	-0.951	24.659	-11.407	-11.407	0.000	0.000	0.000	0.000
124	A	152	GLU	-1	-0.879	-0.949	20.968	-14.252	-14.252	0.000	0.000	0.000	0.000
125	A	153	GLU	-1	-1.011	-0.996	23.951	-10.660	-10.660	0.000	0.000	0.000	0.000
126	A	154	ILE	0	-0.042	-0.004	19.051	-0.136	-0.136	0.000	0.000	0.000	0.000
127	A	155	SER	0	0.008	-0.008	23.028	0.234	0.234	0.000	0.000	0.000	0.000
128	A	156	PHE	0	-0.070	-0.031	16.910	-0.361	-0.361	0.000	0.000	0.000	0.000
129	A	157	GLU	-1	-0.882	-0.936	21.471	-12.606	-12.606	0.000	0.000	0.000	0.000
130	A	158	SER	0	-0.047	-0.010	16.666	-0.859	-0.859	0.000	0.000	0.000	0.000
131	A	159	TYR	0	0.018	-0.005	18.347	0.831	0.831	0.000	0.000	0.000	0.000
132	A	160	MET	0	-0.038	0.020	17.465	-0.808	-0.808	0.000	0.000	0.000	0.000
133	A	161	ILE	0	0.015	0.024	12.474	0.613	0.613	0.000	0.000	0.000	0.000
134	A	162	GLY	0	0.063	0.009	16.721	0.025	0.025	0.000	0.000	0.000	0.000
135	A	163	SER	0	-0.045	-0.026	19.946	0.925	0.925	0.000	0.000	0.000	0.000
136	A	164	PRO	0	0.013	-0.001	22.409	-0.172	-0.172	0.000	0.000	0.000	0.000
137	A	165	ALA	0	-0.020	0.007	22.407	0.177	0.177	0.000	0.000	0.000	0.000
138	A	166	THR	0	-0.044	-0.022	17.915	-0.333	-0.333	0.000	0.000	0.000	0.000
139	A	167	GLY	0	0.034	0.021	20.939	-0.276	-0.276	0.000	0.000	0.000	0.000
140	A	168	GLY	0	-0.006	0.012	22.688	0.316	0.316	0.000	0.000	0.000	0.000
141	A	169	ASP	-1	-0.836	-0.904	23.633	-10.754	-10.754	0.000	0.000	0.000	0.000
142	A	170	ASN	0	0.008	-0.012	23.298	-0.065	-0.065	0.000	0.000	0.000	0.000
143	A	171	ARG	1	0.768	0.859	23.384	10.747	10.747	0.000	0.000	0.000	0.000
144	A	172	MET	0	0.006	0.024	16.649	-0.211	-0.211	0.000	0.000	0.000	0.000
145	A	173	SER	0	0.002	-0.008	20.089	0.528	0.528	0.000	0.000	0.000	0.000
146	A	174	PRO	0	0.039	-0.005	19.293	-0.605	-0.605	0.000	0.000	0.000	0.000
147	A	175	GLU	-1	-0.896	-0.930	18.179	-14.283	-14.283	0.000	0.000	0.000	0.000
148	A	176	VAL	0	0.003	0.017	16.976	-0.788	-0.788	0.000	0.000	0.000	0.000
149	A	177	GLU	-1	-0.883	-0.964	14.351	-18.402	-18.402	0.000	0.000	0.000	0.000
150	A	178	GLN	0	-0.034	-0.013	13.138	-2.034	-2.034	0.000	0.000	0.000	0.000
151	A	179	GLN	0	0.031	0.002	12.406	-1.769	-1.769	0.000	0.000	0.000	0.000
152	A	180	LEU	0	-0.053	-0.023	11.717	-1.177	-1.177	0.000	0.000	0.000	0.000
153	A	181	ILE	0	-0.011	0.001	8.409	-2.563	-2.563	0.000	0.000	0.000	0.000
154	A	182	GLU	-1	-0.984	-0.994	7.596	-22.813	-22.813	0.000	0.000	0.000	0.000
155	A	183	ALA	0	-0.029	-0.005	8.665	-1.520	-1.520	0.000	0.000	0.000	0.000
156	A	184	GLY	0	-0.086	-0.039	5.079	-2.420	-2.420	0.000	0.000	0.000	0.000
158	A	186	SER	0	-0.012	-0.030	7.754	0.840	0.840	0.000	0.000	0.000	0.000
159	A	187	ARG	1	0.951	0.956	10.634	16.733	16.733	0.000	0.000	0.000	0.000
160	A	188	ASP	-1	-0.946	-0.969	13.317	-17.883	-17.883	0.000	0.000	0.000	0.000
161	A	189	GLU	-1	-0.843	-0.900	9.901	-26.128	-26.128	0.000	0.000	0.000	0.000
162	A	190	PHE	0	0.036	0.018	13.113	0.536	0.536	0.000	0.000	0.000	0.000
163	A	191	LEU	0	-0.046	-0.039	16.202	0.365	0.365	0.000	0.000	0.000	0.000
164	A	192	LEU	0	-0.061	-0.023	14.410	0.552	0.552	0.000	0.000	0.000	0.000
165	A	193	ALA	0	0.032	0.014	11.695	-0.199	-0.199	0.000	0.000	0.000	0.000
166	A	194	THR	0	-0.044	-0.017	13.160	1.089	1.089	0.000	0.000	0.000	0.000
167	A	195	ASP	-1	-0.800	-0.903	12.710	-18.117	-18.117	0.000	0.000	0.000	0.000
168	A	196	THR	0	-0.052	-0.031	13.172	-1.392	-1.392	0.000	0.000	0.000	0.000
169	A	197	ALA	0	-0.019	-0.016	11.295	-0.339	-0.339	0.000	0.000	0.000	0.000
170	A	198	MET	0	0.009	0.028	13.275	0.364	0.364	0.000	0.000	0.000	0.000
171	A	199	VAL	0	-0.015	0.005	10.916	-1.406	-1.406	0.000	0.000	0.000	0.000
172	A	200	VAL	0	0.018	0.014	12.885	1.677	1.677	0.000	0.000	0.000	0.000
173	A	201	PRO	0	0.043	0.027	13.117	-1.886	-1.886	0.000	0.000	0.000	0.000
174	A	202	VAL	0	-0.021	-0.017	12.773	1.003	1.003	0.000	0.000	0.000	0.000
175	A	203	ASN	0	-0.086	-0.059	14.794	1.433	1.433	0.000	0.000	0.000	0.000
176	A	204	LYS	1	0.841	0.937	18.069	16.345	16.345	0.000	0.000	0.000	0.000
177	A	205	THR	0	-0.068	-0.051	19.855	-0.528	-0.528	0.000	0.000	0.000	0.000
178	A	206	VAL	0	0.025	0.015	18.166	0.258	0.258	0.000	0.000	0.000	0.000
179	A	207	VAL	0	0.005	0.003	21.603	0.245	0.245	0.000	0.000	0.000	0.000
180	A	208	VAL	0	0.001	-0.005	21.461	-0.204	-0.204	0.000	0.000	0.000	0.000
181	A	209	GLN	0	-0.026	-0.025	24.592	0.466	0.466	0.000	0.000	0.000	0.000
182	A	210	VAL	0	-0.010	-0.006	25.373	-0.257	-0.257	0.000	0.000	0.000	0.000
183	A	211	THR	0	-0.015	-0.028	27.923	0.503	0.503	0.000	0.000	0.000	0.000
184	A	212	GLY	0	0.015	0.014	29.014	-0.420	-0.420	0.000	0.000	0.000	0.000
185	A	213	ALA	0	-0.018	-0.011	30.634	0.272	0.272	0.000	0.000	0.000	0.000
186	A	214	ASP	-1	-0.773	-0.872	31.526	-9.597	-9.597	0.000	0.000	0.000	0.000
187	A	215	VAL	0	-0.072	-0.043	32.183	0.339	0.339	0.000	0.000	0.000	0.000
188	A	216	ILE	0	-0.032	-0.023	32.087	-0.171	-0.171	0.000	0.000	0.000	0.000
189	A	217	HIS	1	0.808	0.886	27.251	10.587	10.587	0.000	0.000	0.000	0.000
190	A	218	SER	0	-0.040	-0.044	27.203	0.040	0.040	0.000	0.000	0.000	0.000
191	A	219	TRP	0	0.065	0.037	18.671	-0.270	-0.270	0.000	0.000	0.000	0.000
192	A	220	THR	0	-0.073	-0.074	21.434	0.317	0.317	0.000	0.000	0.000	0.000
193	A	221	VAL	0	0.063	0.033	16.211	-0.611	-0.611	0.000	0.000	0.000	0.000
194	A	222	PRO	0	-0.009	-0.003	18.380	0.261	0.261	0.000	0.000	0.000	0.000
195	A	223	ALA	0	0.028	0.019	16.131	0.444	0.444	0.000	0.000	0.000	0.000
196	A	224	PHE	0	-0.014	-0.014	14.375	-0.183	-0.183	0.000	0.000	0.000	0.000
197	A	225	GLY	0	0.027	0.019	19.769	0.570	0.570	0.000	0.000	0.000	0.000
198	A	226	VAL	0	-0.001	0.018	21.276	0.641	0.641	0.000	0.000	0.000	0.000
199	A	227	LYS	1	0.929	0.959	23.343	11.401	11.401	0.000	0.000	0.000	0.000
200	A	228	GLN	0	-0.030	-0.009	25.844	0.561	0.561	0.000	0.000	0.000	0.000
201	A	229	ASP	-1	-0.817	-0.879	27.549	-10.304	-10.304	0.000	0.000	0.000	0.000
202	A	230	ALA	0	-0.011	-0.003	27.854	0.119	0.119	0.000	0.000	0.000	0.000
203	A	231	VAL	0	-0.015	-0.021	29.822	0.176	0.176	0.000	0.000	0.000	0.000
204	A	232	PRO	0	0.022	0.018	33.637	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	233	GLY	0	-0.027	-0.012	35.322	0.200	0.200	0.000	0.000	0.000	0.000
206	A	234	ARG	1	0.905	0.951	35.282	8.387	8.387	0.000	0.000	0.000	0.000
207	A	235	LEU	0	0.024	0.038	29.894	-0.173	-0.173	0.000	0.000	0.000	0.000
208	A	236	ALA	0	-0.014	0.011	31.087	0.218	0.218	0.000	0.000	0.000	0.000
209	A	237	GLN	0	0.034	0.004	28.912	-0.379	-0.379	0.000	0.000	0.000	0.000
210	A	238	LEU	0	-0.012	0.010	22.947	0.232	0.232	0.000	0.000	0.000	0.000
211	A	239	TRP	0	-0.010	-0.013	24.299	-0.451	-0.451	0.000	0.000	0.000	0.000
212	A	240	PHE	0	-0.003	-0.004	17.116	-0.059	-0.059	0.000	0.000	0.000	0.000
213	A	241	ARG	1	0.990	1.010	20.226	13.826	13.826	0.000	0.000	0.000	0.000
214	A	242	ALA	0	0.021	0.012	15.285	0.122	0.122	0.000	0.000	0.000	0.000
215	A	243	GLU	-1	-0.908	-0.974	16.643	-15.733	-15.733	0.000	0.000	0.000	0.000
216	A	244	ARG	1	0.831	0.909	12.445	22.575	22.575	0.000	0.000	0.000	0.000
217	A	245	GLU	-1	-0.851	-0.937	8.379	-33.067	-33.067	0.000	0.000	0.000	0.000
218	A	246	GLY	0	-0.039	-0.029	7.624	-0.715	-0.715	0.000	0.000	0.000	0.000
220	A	248	PHE	0	-0.005	-0.022	8.618	1.194	1.194	0.000	0.000	0.000	0.000
221	A	249	PHE	0	0.012	0.007	9.735	0.016	0.016	0.000	0.000	0.000	0.000
222	A	250	GLY	0	0.016	0.004	14.578	0.652	0.652	0.000	0.000	0.000	0.000
223	A	251	GLN	0	-0.071	-0.047	18.348	-0.051	-0.051	0.000	0.000	0.000	0.000
224	A	252	CYS	-1	-0.748	-0.779	21.196	-11.153	-11.153	0.000	0.000	0.000	0.000
225	A	253	SER	0	-0.056	-0.047	24.464	0.171	0.171	0.000	0.000	0.000	0.000
226	A	254	GLU	-1	-0.873	-0.935	26.770	-9.088	-9.088	0.000	0.000	0.000	0.000
227	A	255	LEU	0	-0.063	-0.024	29.673	-0.208	-0.208	0.000	0.000	0.000	0.000
228	A	256	CYS	0	-0.029	-0.039	28.007	0.255	0.255	0.000	0.000	0.000	0.000
229	A	257	GLY	0	0.003	0.007	31.453	0.099	0.099	0.000	0.000	0.000	0.000
230	A	258	ILE	0	-0.026	-0.022	30.951	-0.222	-0.222	0.000	0.000	0.000	0.000
231	A	259	SER	0	0.012	-0.005	26.489	-0.170	-0.170	0.000	0.000	0.000	0.000
232	A	260	HIS	0	0.009	0.001	26.047	-0.273	-0.273	0.000	0.000	0.000	0.000
233	A	261	ALA	0	-0.017	-0.011	24.887	-0.341	-0.341	0.000	0.000	0.000	0.000
234	A	262	TYR	0	-0.037	-0.029	22.326	-0.182	-0.182	0.000	0.000	0.000	0.000
235	A	263	MET	0	-0.020	0.022	21.615	0.076	0.076	0.000	0.000	0.000	0.000
236	A	264	PRO	0	-0.021	0.002	17.327	0.362	0.362	0.000	0.000	0.000	0.000
237	A	265	ILE	0	-0.020	0.003	16.801	0.146	0.146	0.000	0.000	0.000	0.000
238	A	266	THR	0	0.045	-0.008	10.475	-0.968	-0.968	0.000	0.000	0.000	0.000
239	A	267	VAL	0	-0.022	-0.006	13.151	0.526	0.526	0.000	0.000	0.000	0.000
240	A	268	LYS	1	0.903	0.953	6.738	31.507	31.507	0.000	0.000	0.000	0.000
241	A	269	VAL	0	-0.002	0.015	10.213	1.507	1.507	0.000	0.000	0.000	0.000
242	A	270	VAL	0	-0.014	-0.016	7.598	-4.354	-4.354	0.000	0.000	0.000	0.000
243	A	271	SER	0	0.038	0.004	9.708	2.181	2.181	0.000	0.000	0.000	0.000
244	A	272	GLU	-1	-0.816	-0.914	11.806	-15.856	-15.856	0.000	0.000	0.000	0.000
245	A	273	GLU	-1	-0.871	-0.915	12.850	-20.970	-20.970	0.000	0.000	0.000	0.000
246	A	274	ALA	0	-0.029	-0.013	9.073	0.155	0.155	0.000	0.000	0.000	0.000
247	A	275	TYR	0	-0.009	-0.016	11.050	-0.130	-0.130	0.000	0.000	0.000	0.000
248	A	276	ALA	0	0.037	0.013	13.580	0.750	0.750	0.000	0.000	0.000	0.000
249	A	277	ALA	0	-0.029	-0.018	12.213	0.768	0.768	0.000	0.000	0.000	0.000
250	A	278	TRP	0	0.001	0.001	11.941	0.475	0.475	0.000	0.000	0.000	0.000
251	A	279	LEU	0	-0.003	0.017	13.813	0.691	0.691	0.000	0.000	0.000	0.000
252	A	280	GLU	-1	-0.821	-0.908	17.447	-13.412	-13.412	0.000	0.000	0.000	0.000
253	A	281	GLN	0	-0.098	-0.051	11.323	0.243	0.243	0.000	0.000	0.000	0.000
254	A	282	HIS	1	0.814	0.894	15.063	17.867	17.867	0.000	0.000	0.000	0.000
255	A	283	HIS	0	0.033	0.034	19.545	0.560	0.560	0.000	0.000	0.000	0.000
256	A	284	HIS	0	0.016	0.010	22.442	0.222	0.222	0.000	0.000	0.000	0.000
257	A	285	HIS	1	0.766	0.872	22.960	12.915	12.915	0.000	0.000	0.000	0.000
258	A	286	HIS	0	0.012	0.011	27.391	0.134	0.134	0.000	0.000	0.000	0.000
259	A	287	HIS	-1	-0.958	-0.967	30.742	-8.921	-8.921	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:SER)