FMO DATABASE

FMODB ID: VY2V1

Calculation Name: 1LD9-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1LD9

Chain ID: A

ChEMBL ID:

UniProt ID: P01887

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	268
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3403644.456306
FMO2-HF: Nuclear repulsion	3294512.125067
FMO2-HF: Total energy	-109132.331239
FMO2-MP2: Total energy	-109449.632033

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:1:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-161.773	-155.925	6.864	-6.498	-6.213	-0.09

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.764 / q_NPA : 0.874

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	3	HIS	1	0.907	0.971	2.987	70.410	72.570	0.508	-1.117	-1.551	-0.012
105	A	105	SER	0	-0.053	-0.067	2.335	-18.627	-17.090	1.952	-1.777	-1.711	-0.017
106	A	106	ASP	-1	-0.831	-0.921	2.054	-71.182	-69.035	4.405	-3.600	-2.952	-0.061
107	A	107	GLY	0	0.003	-0.005	5.005	2.902	2.906	-0.001	-0.004	0.001	0.000
4	A	4	SER	0	-0.028	0.004	6.611	3.001	3.001	0.000	0.000	0.000	0.000
5	A	5	MET	0	0.054	0.030	10.451	-0.107	-0.107	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.770	0.876	12.404	24.047	24.047	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.059	0.043	16.680	-0.279	-0.279	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.020	-0.012	17.664	0.202	0.202	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.760	-0.890	22.400	-12.632	-12.632	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.044	-0.037	26.007	0.116	0.116	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.002	0.022	29.337	0.110	0.110	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.018	0.007	33.030	0.036	0.036	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.002	-0.008	35.540	0.060	0.060	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.862	0.918	38.152	8.367	8.367	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.019	-0.010	41.566	0.120	0.120	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.001	-0.003	44.927	0.173	0.173	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.021	-0.020	41.914	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.029	-0.017	44.099	0.116	0.116	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.839	-0.912	40.867	-7.924	-7.924	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.039	-0.038	37.224	-0.056	-0.056	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.754	0.878	32.141	9.819	9.819	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.017	-0.037	27.900	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.030	-0.007	26.977	0.034	0.034	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.001	0.010	24.998	-0.335	-0.335	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.007	-0.011	20.791	0.155	0.155	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.036	0.037	19.172	-0.287	-0.287	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.052	-0.044	15.331	0.174	0.174	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.036	0.011	10.867	-0.334	-0.334	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.943	-0.988	7.856	-39.263	-39.263	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.028	0.013	10.569	0.296	0.296	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.892	0.961	13.438	20.881	20.881	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.657	-0.842	15.153	-15.187	-15.187	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.032	-0.001	13.637	-1.246	-1.246	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.007	-0.001	18.516	0.607	0.607	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.906	0.961	21.851	12.756	12.756	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.106	0.053	24.811	0.255	0.255	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.748	-0.865	28.133	-10.392	-10.392	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.030	0.010	31.165	0.161	0.161	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.888	-0.936	34.530	-8.454	-8.454	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.031	0.001	33.062	0.197	0.197	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.957	-0.990	35.194	-8.224	-8.224	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.064	-0.034	36.563	0.163	0.163	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.041	-0.003	33.676	-0.247	-0.247	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.954	0.965	29.976	10.517	10.517	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.039	-0.029	24.709	-0.059	-0.059	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.965	-0.980	26.518	-10.872	-10.872	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.024	-0.013	22.852	-0.615	-0.615	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.044	-0.020	20.904	0.592	0.592	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.053	-0.017	17.267	-0.161	-0.161	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.022	0.001	18.705	0.253	0.253	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.005	0.006	13.676	0.626	0.626	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.048	-0.015	18.648	-0.317	-0.317	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.856	-0.934	20.393	-11.843	-11.843	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.125	-0.055	20.938	0.681	0.681	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.811	-0.902	20.638	-15.692	-15.692	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.008	0.023	23.454	0.525	0.525	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.010	-0.003	26.777	-0.184	-0.184	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.796	-0.909	27.789	-11.425	-11.425	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.054	-0.005	20.713	-0.191	-0.191	0.000	0.000	0.000	0.000
60	A	60	TRP	0	0.079	0.035	23.112	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.868	-0.934	28.141	-9.987	-9.987	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.788	0.890	25.776	12.143	12.143	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.002	0.014	22.645	0.113	0.113	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.029	-0.010	26.921	0.032	0.032	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.018	-0.013	29.891	0.279	0.279	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.001	0.016	26.032	0.254	0.254	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.046	0.033	28.419	0.099	0.099	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.837	0.905	29.967	9.351	9.351	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.001	0.003	32.873	0.306	0.306	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.013	-0.004	27.415	0.521	0.521	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.855	-0.928	31.514	-8.840	-8.840	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.009	-0.001	33.942	0.314	0.314	0.000	0.000	0.000	0.000
73	A	73	TRP	0	0.026	0.027	30.853	0.395	0.395	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.005	-0.004	28.442	0.244	0.244	0.000	0.000	0.000	0.000
75	A	75	ARG	0	0.011	0.047	34.309	0.264	0.264	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.015	-0.009	37.861	0.278	0.278	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.075	-0.049	34.886	0.269	0.269	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.041	0.021	35.236	0.082	0.082	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.856	0.897	38.224	7.780	7.780	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.042	-0.016	38.305	0.257	0.257	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.013	0.009	35.387	0.140	0.140	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.060	-0.019	39.825	0.107	0.107	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.012	0.015	42.835	0.166	0.166	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.055	-0.032	38.212	0.080	0.080	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.053	-0.053	36.701	0.060	0.060	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.082	-0.029	42.853	0.169	0.169	0.000	0.000	0.000	0.000
87	A	87	GLN	0	0.001	0.008	40.351	0.019	0.019	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.003	-0.005	45.649	0.062	0.062	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.058	0.014	45.323	-0.165	-0.165	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.026	-0.001	45.754	-0.080	-0.080	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.018	-0.019	44.533	0.084	0.084	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.043	-0.010	38.740	-0.109	-0.109	0.000	0.000	0.000	0.000
93	A	93	HIS	1	0.846	0.911	38.132	8.133	8.133	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.013	-0.003	31.744	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.016	0.005	31.208	0.040	0.040	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.037	0.004	26.953	0.085	0.085	0.000	0.000	0.000	0.000
97	A	97	TRP	0	-0.072	-0.047	24.631	0.289	0.289	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.008	0.000	19.664	-0.619	-0.619	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.013	0.013	19.817	-0.298	-0.298	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.019	0.005	16.435	-0.528	-0.528	0.000	0.000	0.000	0.000
101	A	101	CYS	0	0.002	0.003	12.948	0.547	0.547	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.764	-0.863	10.328	-28.981	-28.981	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.031	-0.023	5.879	-3.003	-3.003	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.082	0.065	6.274	1.201	1.201	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.863	0.931	7.848	32.369	32.369	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.022	0.033	8.727	-3.258	-3.258	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.062	-0.035	6.840	0.745	0.745	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.878	0.923	11.396	22.857	22.857	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.006	0.020	14.037	-1.155	-1.155	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.082	-0.058	12.959	1.052	1.052	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.778	-0.908	18.612	-14.133	-14.133	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.005	0.003	20.688	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.041	0.006	24.166	-0.048	-0.048	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.036	0.019	27.531	0.120	0.120	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.014	-0.004	29.338	0.104	0.104	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.771	-0.882	33.047	-8.627	-8.627	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.047	-0.015	31.015	0.125	0.125	0.000	0.000	0.000	0.000
121	A	121	CYS	0	-0.030	0.003	30.407	-0.230	-0.230	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.881	-0.940	26.374	-12.196	-12.196	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.055	-0.046	29.196	0.476	0.476	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.062	-0.046	29.089	0.266	0.266	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.037	0.022	24.444	-0.349	-0.349	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.006	0.004	22.991	0.422	0.422	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.029	-0.024	22.557	-0.154	-0.154	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.814	-0.902	16.965	-17.994	-17.994	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.846	-0.913	18.803	-13.867	-13.867	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.026	-0.013	18.197	0.334	0.334	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.925	0.962	22.070	12.359	12.359	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.076	-0.045	25.580	0.588	0.588	0.000	0.000	0.000	0.000
133	A	133	TRP	0	0.033	0.018	26.144	-0.365	-0.365	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.033	-0.008	26.740	0.222	0.222	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.009	-0.014	29.050	-0.132	-0.132	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.036	0.039	31.739	0.085	0.085	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.780	-0.876	33.104	-8.410	-8.410	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.004	-0.018	36.922	-0.124	-0.124	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.002	0.007	39.029	0.075	0.075	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.070	0.039	33.718	-0.034	-0.034	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.011	0.005	35.229	-0.326	-0.326	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.020	-0.008	36.754	0.055	0.055	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.011	0.032	33.467	0.178	0.178	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.870	0.940	31.465	9.740	9.740	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.922	0.967	34.373	8.463	8.463	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.862	0.917	36.967	8.394	8.394	0.000	0.000	0.000	0.000
147	A	147	TRP	0	0.026	0.010	28.784	0.012	0.012	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.888	-0.960	32.901	-9.751	-9.751	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.065	-0.030	34.052	-0.132	-0.132	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.004	0.006	35.059	0.013	0.013	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.036	0.036	32.024	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.017	-0.012	29.980	-0.257	-0.257	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.017	0.017	26.810	-0.388	-0.388	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.920	-0.976	25.795	-11.601	-11.601	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.042	-0.003	25.986	-0.345	-0.345	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.045	0.012	23.409	-0.258	-0.258	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.805	0.871	21.236	13.564	13.564	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.049	-0.025	21.075	-0.623	-0.623	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.004	0.002	19.903	-0.584	-0.584	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.032	-0.035	17.569	-0.866	-0.866	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.806	-0.878	16.360	-17.262	-17.262	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.000	0.014	16.861	-0.499	-0.499	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.845	-0.939	17.341	-15.054	-15.054	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.102	0.017	16.346	-0.978	-0.978	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.052	0.002	11.294	-1.456	-1.456	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.995	-0.980	12.956	-17.797	-17.797	0.000	0.000	0.000	0.000
167	A	167	TRP	0	0.004	-0.016	14.970	-0.875	-0.875	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.014	0.018	9.469	-0.604	-0.604	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.012	-0.021	7.973	-2.779	-2.779	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.755	0.874	11.500	16.177	16.177	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.028	-0.008	12.917	-0.199	-0.199	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.014	0.006	6.854	-1.204	-1.204	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.935	0.961	10.116	20.840	20.840	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.070	-0.026	11.877	0.871	0.871	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.129	0.048	12.788	1.226	1.226	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.051	-0.041	7.383	-2.255	-2.255	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.006	0.001	10.701	-0.549	-0.549	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.071	-0.041	13.465	1.615	1.615	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.064	-0.027	9.513	1.232	1.232	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.001	-0.004	7.233	-0.872	-0.872	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.818	0.927	10.358	18.116	18.116	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.027	0.008	12.287	-0.269	-0.269	0.000	0.000	0.000	0.000
183	A	183	ASP	0	-0.062	-0.013	15.220	1.222	1.222	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.097	0.056	18.355	-0.195	-0.195	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.019	0.003	19.067	0.553	0.553	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.839	0.939	22.161	13.973	13.973	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.045	0.035	25.300	0.305	0.305	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.004	0.005	27.164	0.297	0.297	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.018	0.007	30.553	-0.157	-0.157	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.015	0.012	33.078	0.205	0.205	0.000	0.000	0.000	0.000
191	A	191	HIS	0	0.046	0.025	36.226	-0.247	-0.247	0.000	0.000	0.000	0.000
192	A	192	HIS	0	-0.005	-0.013	36.269	0.224	0.224	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.008	-0.005	41.127	0.122	0.122	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.922	0.951	41.022	7.535	7.535	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.007	0.012	44.181	0.109	0.109	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.855	0.898	46.101	6.706	6.706	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.031	0.039	47.855	0.149	0.149	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.912	-0.972	43.338	-7.053	-7.053	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.022	0.026	41.369	-0.045	-0.045	0.000	0.000	0.000	0.000
200	A	200	THR	0	0.011	0.011	36.861	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.018	-0.013	35.036	0.127	0.127	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.884	0.945	32.251	9.036	9.036	0.000	0.000	0.000	0.000
203	A	203	CYS	0	0.008	0.014	27.720	0.136	0.136	0.000	0.000	0.000	0.000
204	A	204	TRP	0	-0.039	-0.047	28.299	-0.203	-0.203	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.042	0.013	23.095	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.039	-0.017	24.663	-0.217	-0.217	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.040	0.016	24.113	0.301	0.301	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.067	-0.045	17.211	0.380	0.380	0.000	0.000	0.000	0.000
209	A	209	TYR	-1	-0.805	-0.910	15.867	-17.324	-17.324	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.005	0.000	12.193	0.365	0.365	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.017	-0.011	15.130	-0.221	-0.221	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.936	-0.951	13.152	-19.949	-19.949	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.029	-0.010	15.173	-0.260	-0.260	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.019	0.000	17.933	0.703	0.703	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.036	-0.029	20.001	-0.124	-0.124	0.000	0.000	0.000	0.000
216	A	216	THR	0	0.031	0.031	23.246	0.241	0.241	0.000	0.000	0.000	0.000
217	A	217	TRP	0	0.026	0.007	25.922	0.014	0.014	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.009	0.013	27.207	0.181	0.181	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.021	-0.033	31.257	0.265	0.265	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.059	0.000	34.497	0.316	0.316	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.006	0.010	33.018	-0.201	-0.201	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.887	-0.947	31.176	-9.338	-9.338	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.848	-0.931	25.120	-11.799	-11.799	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.038	-0.021	29.097	0.120	0.120	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.026	0.015	25.782	0.301	0.301	0.000	0.000	0.000	0.000
226	A	226	GLN	0	-0.013	-0.022	28.758	-0.176	-0.176	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.964	-0.974	31.634	-8.636	-8.636	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.044	-0.038	31.059	-0.282	-0.282	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.911	-0.952	30.647	-9.694	-9.694	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.027	0.002	25.055	-0.218	-0.218	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.029	0.016	27.250	0.244	0.244	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.865	-0.938	24.886	-12.283	-12.283	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.049	-0.019	20.024	0.544	0.544	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.947	0.995	22.238	10.592	10.592	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.045	0.015	23.146	-0.316	-0.316	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.027	-0.005	24.126	0.604	0.604	0.000	0.000	0.000	0.000
237	A	237	GLY	0	-0.026	-0.011	26.541	0.141	0.141	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.851	-0.918	25.143	-12.245	-12.245	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.016	-0.013	21.362	-0.103	-0.103	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.094	-0.042	20.254	-0.809	-0.809	0.000	0.000	0.000	0.000
241	A	241	PHE	0	0.009	-0.006	18.561	0.249	0.249	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.002	-0.014	21.951	0.568	0.568	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.900	0.936	21.897	13.546	13.546	0.000	0.000	0.000	0.000
244	A	244	TRP	0	-0.006	-0.003	25.101	0.169	0.169	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.085	0.042	26.799	-0.136	-0.136	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.149	-0.087	28.800	0.251	0.251	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.127	0.080	32.452	0.023	0.023	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.061	-0.031	35.082	0.142	0.142	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.047	0.029	38.000	-0.060	-0.060	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.010	-0.016	40.673	0.166	0.166	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.026	-0.018	44.233	-0.075	-0.075	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.001	0.009	45.642	0.128	0.128	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.894	0.954	43.683	7.039	7.039	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.808	-0.901	40.815	-7.390	-7.390	0.000	0.000	0.000	0.000
255	A	255	GLN	0	-0.057	-0.060	39.590	-0.080	-0.080	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.087	-0.056	37.958	0.120	0.120	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.029	0.030	34.415	-0.040	-0.040	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.049	-0.020	30.488	-0.061	-0.061	0.000	0.000	0.000	0.000
259	A	259	CYS	0	-0.051	-0.049	27.566	-0.067	-0.067	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.852	0.943	23.805	12.423	12.423	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.045	-0.036	21.999	-0.051	-0.051	0.000	0.000	0.000	0.000
262	A	262	TYR	0	0.025	0.014	17.527	-0.211	-0.211	0.000	0.000	0.000	0.000
263	A	263	HIS	0	0.066	0.005	15.218	0.304	0.304	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.900	-0.939	10.279	-22.678	-22.678	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.054	-0.036	12.091	-1.838	-1.838	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.106	-0.054	14.920	1.081	1.081	0.000	0.000	0.000	0.000
267	A	267	PRO	0	-0.084	-0.024	16.505	-0.717	-0.717	0.000	0.000	0.000	0.000
268	A	268	GLU	-2	-1.685	-1.840	18.598	-25.890	-25.890	0.000	0.000	0.000	0.000

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