FMO DATABASE

FMODB ID: 465VN

Calculation Name: 5KDR-A-Xray547

Preferred Name:

Target Type:

Ligand Name: moiramide b

Ligand 3-letter code: YT5

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5KDR

Chain ID: A

ChEMBL ID:

UniProt ID: Q2FXM7

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	301
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4275511.592068
FMO2-HF: Nuclear repulsion	4158216.950498
FMO2-HF: Total energy	-117294.641571
FMO2-MP2: Total energy	-117638.560926

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:2:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
-153.646	-147.908	25.169	-13.1	-17.807	-0.133

Interaction energy analysis for fragmet #1(A:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.789 / q_NPA : 0.882

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	4	PHE	0	0.029	0.004	2.429	-1.835	0.389	3.388	-1.486	-4.126	-0.010
4	A	5	GLU	-1	-0.813	-0.892	1.797	-108.095	-107.897	17.459	-9.612	-8.045	-0.112
5	A	6	LYS	1	0.961	0.993	4.192	34.233	34.494	-0.001	-0.035	-0.225	0.000
35	A	48	TYR	0	-0.042	-0.035	4.450	-0.046	0.163	-0.001	-0.016	-0.192	0.000
42	A	55	ASP	-1	-0.838	-0.925	4.548	-33.315	-33.267	-0.001	-0.006	-0.040	0.000
43	A	56	ARG	1	0.805	0.881	4.136	17.972	18.171	0.000	-0.039	-0.160	0.000
45	A	58	GLN	0	-0.035	-0.025	2.146	-5.595	-4.898	4.016	-1.515	-3.198	-0.009
46	A	59	ILE	0	-0.010	0.001	3.131	-2.521	-1.506	0.143	-0.213	-0.945	-0.001
47	A	60	ALA	0	-0.017	-0.009	4.310	1.473	1.515	0.000	-0.011	-0.032	0.000
49	A	62	LEU	0	-0.039	0.009	2.891	-1.425	-0.580	0.166	-0.167	-0.844	-0.001
6	A	7	PRO	0	0.027	0.003	6.085	3.324	3.324	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.018	0.014	6.123	2.242	2.242	0.000	0.000	0.000	0.000
8	A	9	PHE	0	-0.048	-0.012	5.563	1.473	1.473	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.912	-0.973	7.516	-23.011	-23.011	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.014	-0.008	10.725	2.112	2.112	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.947	0.968	8.471	32.305	32.305	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.027	-0.017	11.345	1.013	1.013	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.811	0.889	13.073	16.496	16.496	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.034	-0.005	15.073	0.860	0.860	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-1.013	-0.997	14.121	-20.934	-20.934	0.000	0.000	0.000	0.000
16	A	17	SER	-1	-0.990	-0.980	17.138	-14.342	-14.342	0.000	0.000	0.000	0.000
17	A	30	GLN	0	-0.030	-0.041	25.250	0.244	0.244	0.000	0.000	0.000	0.000
18	A	31	GLU	-1	-0.859	-0.924	25.602	-11.764	-11.764	0.000	0.000	0.000	0.000
19	A	32	GLU	-1	-0.881	-0.931	21.830	-14.499	-14.499	0.000	0.000	0.000	0.000
20	A	33	ILE	0	0.019	0.022	20.318	-0.617	-0.617	0.000	0.000	0.000	0.000
21	A	34	ASP	-1	-0.837	-0.913	20.211	-13.623	-13.623	0.000	0.000	0.000	0.000
22	A	35	MET	0	-0.023	-0.015	21.410	-0.449	-0.449	0.000	0.000	0.000	0.000
23	A	36	LEU	0	-0.037	-0.018	17.065	-0.654	-0.654	0.000	0.000	0.000	0.000
24	A	37	GLU	-1	-0.893	-0.948	16.467	-18.180	-18.180	0.000	0.000	0.000	0.000
25	A	38	ALA	0	0.009	0.006	16.996	-0.697	-0.697	0.000	0.000	0.000	0.000
26	A	39	SER	0	-0.066	-0.044	17.156	-0.383	-0.383	0.000	0.000	0.000	0.000
27	A	40	LEU	0	0.020	0.002	10.342	-1.166	-1.166	0.000	0.000	0.000	0.000
28	A	41	GLU	-1	-0.916	-0.925	13.205	-20.536	-20.536	0.000	0.000	0.000	0.000
29	A	42	ARG	1	0.806	0.895	15.086	17.418	17.418	0.000	0.000	0.000	0.000
30	A	43	GLU	-1	-0.843	-0.922	12.346	-20.373	-20.373	0.000	0.000	0.000	0.000
31	A	44	THR	0	-0.017	-0.031	9.358	-2.653	-2.653	0.000	0.000	0.000	0.000
32	A	45	LYS	1	0.966	0.984	10.724	15.426	15.426	0.000	0.000	0.000	0.000
33	A	46	LYS	1	0.910	0.956	12.905	18.013	18.013	0.000	0.000	0.000	0.000
34	A	47	ILE	0	0.020	0.009	7.242	0.760	0.760	0.000	0.000	0.000	0.000
36	A	49	THR	0	-0.051	-0.009	9.110	1.167	1.167	0.000	0.000	0.000	0.000
37	A	50	ASN	0	-0.130	-0.061	11.313	2.325	2.325	0.000	0.000	0.000	0.000
38	A	51	LEU	0	0.009	0.023	6.273	-1.189	-1.189	0.000	0.000	0.000	0.000
39	A	52	LYS	1	0.943	0.967	9.252	27.737	27.737	0.000	0.000	0.000	0.000
40	A	53	PRO	0	0.045	0.012	8.655	-1.839	-1.839	0.000	0.000	0.000	0.000
41	A	54	TRP	0	0.052	0.007	6.470	0.516	0.516	0.000	0.000	0.000	0.000
44	A	57	VAL	0	0.029	0.013	6.320	-0.602	-0.602	0.000	0.000	0.000	0.000
48	A	61	ARG	1	0.721	0.820	5.950	25.276	25.276	0.000	0.000	0.000	0.000
50	A	63	GLN	0	-0.060	-0.027	6.262	1.692	1.692	0.000	0.000	0.000	0.000
51	A	64	GLU	-1	-0.887	-0.961	7.506	-32.349	-32.349	0.000	0.000	0.000	0.000
52	A	65	ARG	1	0.679	0.826	7.952	24.740	24.740	0.000	0.000	0.000	0.000
53	A	66	PRO	0	-0.001	0.010	10.016	1.213	1.213	0.000	0.000	0.000	0.000
54	A	67	THR	0	-0.027	-0.037	13.696	0.437	0.437	0.000	0.000	0.000	0.000
55	A	68	THR	0	0.033	-0.009	16.352	0.238	0.238	0.000	0.000	0.000	0.000
56	A	69	LEU	0	-0.046	-0.034	19.814	0.329	0.329	0.000	0.000	0.000	0.000
57	A	70	ASP	-1	-0.772	-0.832	16.484	-16.423	-16.423	0.000	0.000	0.000	0.000
58	A	71	TYR	0	0.048	0.002	13.874	0.109	0.109	0.000	0.000	0.000	0.000
59	A	72	ILE	0	0.001	0.000	20.230	0.427	0.427	0.000	0.000	0.000	0.000
60	A	73	PRO	0	-0.026	-0.016	22.645	0.430	0.430	0.000	0.000	0.000	0.000
61	A	74	TYR	0	0.013	0.025	20.420	0.304	0.304	0.000	0.000	0.000	0.000
62	A	75	ILE	0	-0.062	-0.022	21.628	0.232	0.232	0.000	0.000	0.000	0.000
63	A	76	PHE	0	-0.023	-0.032	25.372	0.388	0.388	0.000	0.000	0.000	0.000
64	A	77	ASP	-1	-0.885	-0.934	28.820	-9.372	-9.372	0.000	0.000	0.000	0.000
65	A	78	SER	0	-0.055	-0.046	31.836	0.206	0.206	0.000	0.000	0.000	0.000
66	A	79	PHE	0	0.005	0.006	27.549	0.173	0.173	0.000	0.000	0.000	0.000
67	A	80	MET	0	-0.020	-0.005	30.967	0.063	0.063	0.000	0.000	0.000	0.000
68	A	81	GLU	-1	-0.867	-0.943	26.785	-10.793	-10.793	0.000	0.000	0.000	0.000
69	A	82	LEU	0	-0.072	-0.041	30.817	0.396	0.396	0.000	0.000	0.000	0.000
70	A	83	HIS	0	-0.009	-0.015	29.895	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	84	GLY	0	-0.046	-0.027	32.887	0.300	0.300	0.000	0.000	0.000	0.000
72	A	85	ASP	-1	-0.716	-0.856	33.872	-8.311	-8.311	0.000	0.000	0.000	0.000
73	A	86	ARG	1	0.852	0.924	35.469	7.597	7.597	0.000	0.000	0.000	0.000
74	A	87	ASN	0	-0.063	-0.031	37.393	0.048	0.048	0.000	0.000	0.000	0.000
75	A	88	PHE	0	-0.014	-0.020	33.554	0.126	0.126	0.000	0.000	0.000	0.000
76	A	89	ARG	1	0.880	0.921	30.856	9.297	9.297	0.000	0.000	0.000	0.000
77	A	90	ASP	-1	-0.746	-0.848	30.698	-9.576	-9.576	0.000	0.000	0.000	0.000
78	A	91	ASP	-1	-0.796	-0.892	26.191	-11.148	-11.148	0.000	0.000	0.000	0.000
79	A	92	PRO	0	-0.005	0.004	24.689	-0.090	-0.090	0.000	0.000	0.000	0.000
80	A	93	ALA	0	0.026	0.028	22.114	-0.393	-0.393	0.000	0.000	0.000	0.000
81	A	94	MET	0	-0.044	-0.005	22.200	-0.519	-0.519	0.000	0.000	0.000	0.000
82	A	95	ILE	0	0.013	0.023	23.482	0.473	0.473	0.000	0.000	0.000	0.000
83	A	96	GLY	0	0.032	-0.008	25.956	-0.046	-0.046	0.000	0.000	0.000	0.000
84	A	97	GLY	0	0.005	0.002	28.482	0.129	0.129	0.000	0.000	0.000	0.000
85	A	98	ILE	0	-0.055	-0.022	31.224	0.072	0.072	0.000	0.000	0.000	0.000
86	A	99	GLY	0	0.060	0.035	32.073	-0.139	-0.139	0.000	0.000	0.000	0.000
87	A	100	PHE	0	-0.039	-0.014	32.922	0.279	0.279	0.000	0.000	0.000	0.000
88	A	101	LEU	0	0.042	0.024	29.028	-0.322	-0.322	0.000	0.000	0.000	0.000
89	A	102	ASN	0	0.015	-0.001	31.863	0.045	0.045	0.000	0.000	0.000	0.000
90	A	103	GLY	0	0.036	0.027	34.343	0.211	0.211	0.000	0.000	0.000	0.000
91	A	104	ARG	1	0.803	0.874	35.800	8.267	8.267	0.000	0.000	0.000	0.000
92	A	105	ALA	0	-0.005	0.002	35.365	-0.226	-0.226	0.000	0.000	0.000	0.000
93	A	106	VAL	0	0.004	-0.013	31.048	0.082	0.082	0.000	0.000	0.000	0.000
94	A	107	THR	0	-0.036	-0.033	31.344	0.134	0.134	0.000	0.000	0.000	0.000
95	A	108	VAL	0	0.003	0.020	25.918	-0.117	-0.117	0.000	0.000	0.000	0.000
96	A	109	ILE	0	-0.023	-0.024	26.089	0.174	0.174	0.000	0.000	0.000	0.000
97	A	110	GLY	0	0.053	0.023	22.568	-0.235	-0.235	0.000	0.000	0.000	0.000
98	A	111	GLN	0	0.007	0.012	19.662	-0.094	-0.094	0.000	0.000	0.000	0.000
99	A	112	GLN	0	-0.006	0.000	18.891	-0.259	-0.259	0.000	0.000	0.000	0.000
100	A	113	ARG	1	0.796	0.863	11.779	20.072	20.072	0.000	0.000	0.000	0.000
101	A	114	GLY	0	0.006	0.014	16.469	0.018	0.018	0.000	0.000	0.000	0.000
102	A	115	LYS	1	0.829	0.881	14.847	16.664	16.664	0.000	0.000	0.000	0.000
103	A	116	ASP	-1	-0.779	-0.882	14.179	-16.968	-16.968	0.000	0.000	0.000	0.000
104	A	117	THR	0	0.051	0.004	14.774	0.291	0.291	0.000	0.000	0.000	0.000
105	A	118	LYS	1	0.895	0.952	16.216	13.653	13.653	0.000	0.000	0.000	0.000
106	A	119	ASP	-1	-0.792	-0.896	18.542	-13.864	-13.864	0.000	0.000	0.000	0.000
107	A	120	ASN	0	-0.029	-0.025	14.313	-0.344	-0.344	0.000	0.000	0.000	0.000
108	A	121	ILE	0	-0.025	-0.006	17.598	0.449	0.449	0.000	0.000	0.000	0.000
109	A	122	TYR	0	-0.056	-0.020	20.344	0.567	0.567	0.000	0.000	0.000	0.000
110	A	123	ARG	1	0.886	0.939	19.571	13.057	13.057	0.000	0.000	0.000	0.000
111	A	124	ASN	0	-0.022	-0.002	20.874	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	125	PHE	0	-0.004	-0.018	14.228	-0.136	-0.136	0.000	0.000	0.000	0.000
113	A	126	GLY	0	0.048	0.040	16.535	-0.654	-0.654	0.000	0.000	0.000	0.000
114	A	127	MET	0	-0.102	-0.025	18.273	0.159	0.159	0.000	0.000	0.000	0.000
115	A	128	ALA	0	0.032	0.019	20.648	0.356	0.356	0.000	0.000	0.000	0.000
116	A	129	HIS	0	0.023	0.007	24.243	0.409	0.409	0.000	0.000	0.000	0.000
117	A	130	PRO	0	0.022	0.017	27.559	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	131	GLU	-1	-0.754	-0.858	30.158	-9.261	-9.261	0.000	0.000	0.000	0.000
119	A	132	GLY	0	0.037	0.012	27.942	0.115	0.115	0.000	0.000	0.000	0.000
120	A	133	TYR	0	-0.046	-0.028	23.807	-0.050	-0.050	0.000	0.000	0.000	0.000
121	A	134	ARG	1	0.848	0.913	29.867	8.503	8.503	0.000	0.000	0.000	0.000
122	A	135	LYS	1	0.773	0.877	28.433	10.238	10.238	0.000	0.000	0.000	0.000
123	A	136	ALA	0	0.026	0.018	28.545	0.088	0.088	0.000	0.000	0.000	0.000
124	A	137	LEU	0	0.047	0.022	30.589	0.172	0.172	0.000	0.000	0.000	0.000
125	A	138	ARG	1	0.798	0.893	33.664	8.508	8.508	0.000	0.000	0.000	0.000
126	A	139	LEU	0	-0.029	-0.019	31.157	0.259	0.259	0.000	0.000	0.000	0.000
127	A	140	MET	0	0.012	0.017	29.382	0.142	0.142	0.000	0.000	0.000	0.000
128	A	141	LYS	1	0.913	0.938	34.438	7.587	7.587	0.000	0.000	0.000	0.000
129	A	142	GLN	0	-0.066	-0.034	37.149	0.264	0.264	0.000	0.000	0.000	0.000
130	A	143	ALA	0	0.011	0.006	34.940	0.128	0.128	0.000	0.000	0.000	0.000
131	A	144	GLU	-1	-0.804	-0.886	37.050	-7.253	-7.253	0.000	0.000	0.000	0.000
132	A	145	LYS	1	0.897	0.959	39.311	6.876	6.876	0.000	0.000	0.000	0.000
133	A	146	PHE	0	-0.072	-0.050	40.339	0.207	0.207	0.000	0.000	0.000	0.000
134	A	147	ASN	0	0.012	0.013	40.368	0.095	0.095	0.000	0.000	0.000	0.000
135	A	148	ARG	1	0.888	0.969	35.674	8.028	8.028	0.000	0.000	0.000	0.000
136	A	149	PRO	0	0.043	0.022	32.823	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	150	ILE	0	-0.048	-0.014	29.565	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	151	PHE	0	0.038	0.024	26.216	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	152	THR	0	-0.058	-0.053	25.153	-0.076	-0.076	0.000	0.000	0.000	0.000
140	A	153	PHE	0	0.033	0.012	19.495	-0.169	-0.169	0.000	0.000	0.000	0.000
141	A	154	ILE	0	-0.006	-0.004	18.000	0.040	0.040	0.000	0.000	0.000	0.000
142	A	155	ASP	-1	-0.767	-0.882	14.391	-18.893	-18.893	0.000	0.000	0.000	0.000
143	A	156	THR	0	0.003	-0.017	16.669	0.187	0.187	0.000	0.000	0.000	0.000
144	A	157	LYS	1	0.894	0.943	11.187	19.661	19.661	0.000	0.000	0.000	0.000
145	A	158	GLY	0	0.005	0.005	15.926	0.208	0.208	0.000	0.000	0.000	0.000
146	A	159	ALA	0	0.022	0.006	19.640	-0.098	-0.098	0.000	0.000	0.000	0.000
147	A	160	TYR	0	-0.040	-0.014	22.670	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	161	PRO	0	0.041	0.026	21.950	0.524	0.524	0.000	0.000	0.000	0.000
149	A	162	GLY	0	0.016	0.002	24.969	0.011	0.011	0.000	0.000	0.000	0.000
150	A	163	LYS	1	0.989	0.977	27.836	9.367	9.367	0.000	0.000	0.000	0.000
151	A	164	ALA	0	0.071	0.036	30.430	0.107	0.107	0.000	0.000	0.000	0.000
152	A	165	ALA	0	-0.013	0.010	28.127	0.127	0.127	0.000	0.000	0.000	0.000
153	A	166	GLU	-1	-0.940	-0.981	29.236	-9.332	-9.332	0.000	0.000	0.000	0.000
154	A	167	GLU	-1	-0.965	-0.978	31.998	-7.983	-7.983	0.000	0.000	0.000	0.000
155	A	168	ARG	1	0.818	0.911	30.411	9.334	9.334	0.000	0.000	0.000	0.000
156	A	169	GLY	0	0.042	0.023	34.334	0.058	0.058	0.000	0.000	0.000	0.000
157	A	170	GLN	0	-0.036	-0.045	26.403	0.160	0.160	0.000	0.000	0.000	0.000
158	A	171	SER	0	0.022	0.001	30.594	-0.152	-0.152	0.000	0.000	0.000	0.000
159	A	172	GLU	-1	-0.818	-0.871	31.673	-8.136	-8.136	0.000	0.000	0.000	0.000
160	A	173	SER	0	-0.034	-0.015	31.018	-0.097	-0.097	0.000	0.000	0.000	0.000
161	A	174	ILE	0	0.008	0.000	26.487	-0.066	-0.066	0.000	0.000	0.000	0.000
162	A	175	ALA	0	0.005	-0.001	30.319	0.004	0.004	0.000	0.000	0.000	0.000
163	A	176	THR	0	-0.024	-0.045	33.053	0.151	0.151	0.000	0.000	0.000	0.000
164	A	177	ASN	0	-0.031	-0.033	29.669	0.337	0.337	0.000	0.000	0.000	0.000
165	A	178	LEU	0	-0.014	-0.001	28.527	0.008	0.008	0.000	0.000	0.000	0.000
166	A	179	ILE	0	-0.011	-0.007	32.216	0.087	0.087	0.000	0.000	0.000	0.000
167	A	180	GLU	-1	-0.826	-0.892	35.355	-7.351	-7.351	0.000	0.000	0.000	0.000
168	A	181	MET	0	-0.030	-0.012	28.451	0.039	0.039	0.000	0.000	0.000	0.000
169	A	182	ALA	0	-0.001	0.011	33.735	0.009	0.009	0.000	0.000	0.000	0.000
170	A	183	SER	0	-0.071	-0.031	35.110	0.177	0.177	0.000	0.000	0.000	0.000
171	A	184	LEU	0	-0.022	0.003	33.724	0.125	0.125	0.000	0.000	0.000	0.000
172	A	185	LYS	1	0.858	0.914	37.540	6.605	6.605	0.000	0.000	0.000	0.000
173	A	186	VAL	0	-0.044	-0.019	35.634	0.158	0.158	0.000	0.000	0.000	0.000
174	A	187	PRO	0	0.042	0.024	33.476	-0.105	-0.105	0.000	0.000	0.000	0.000
175	A	188	VAL	0	-0.023	-0.007	29.201	-0.114	-0.114	0.000	0.000	0.000	0.000
176	A	189	ILE	0	0.006	0.003	25.738	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	190	ALA	0	0.017	0.023	24.000	-0.103	-0.103	0.000	0.000	0.000	0.000
178	A	191	ILE	0	-0.015	-0.013	18.905	-0.126	-0.126	0.000	0.000	0.000	0.000
179	A	192	VAL	0	-0.052	-0.013	15.042	-0.087	-0.087	0.000	0.000	0.000	0.000
180	A	193	ILE	0	0.014	0.017	14.920	-0.239	-0.239	0.000	0.000	0.000	0.000
181	A	194	GLY	0	0.050	0.045	11.690	-1.382	-1.382	0.000	0.000	0.000	0.000
182	A	195	GLU	-1	-0.817	-0.899	11.039	-20.785	-20.785	0.000	0.000	0.000	0.000
183	A	196	GLY	0	0.077	0.039	13.253	0.801	0.801	0.000	0.000	0.000	0.000
184	A	197	GLY	0	-0.006	-0.014	16.655	0.167	0.167	0.000	0.000	0.000	0.000
185	A	198	SER	0	0.009	0.006	18.238	0.656	0.656	0.000	0.000	0.000	0.000
186	A	199	GLY	0	0.022	0.015	21.405	0.177	0.177	0.000	0.000	0.000	0.000
187	A	200	GLY	0	0.014	0.012	22.398	0.312	0.312	0.000	0.000	0.000	0.000
188	A	201	ALA	0	0.022	0.022	19.648	0.027	0.027	0.000	0.000	0.000	0.000
189	A	202	LEU	0	0.036	0.012	21.728	0.263	0.263	0.000	0.000	0.000	0.000
190	A	203	GLY	0	0.019	0.014	24.969	0.350	0.350	0.000	0.000	0.000	0.000
191	A	204	ILE	0	-0.025	-0.030	22.536	0.339	0.339	0.000	0.000	0.000	0.000
192	A	205	GLY	0	0.009	0.009	24.685	-0.121	-0.121	0.000	0.000	0.000	0.000
193	A	206	ILE	0	-0.046	-0.005	25.441	-0.041	-0.041	0.000	0.000	0.000	0.000
194	A	207	ALA	0	0.006	-0.004	27.204	0.232	0.232	0.000	0.000	0.000	0.000
195	A	208	ASN	0	-0.006	-0.024	29.251	-0.054	-0.054	0.000	0.000	0.000	0.000
196	A	209	LYS	1	0.897	0.964	27.521	9.263	9.263	0.000	0.000	0.000	0.000
197	A	210	VAL	0	-0.002	-0.004	22.183	-0.131	-0.131	0.000	0.000	0.000	0.000
198	A	211	LEU	0	0.005	0.010	21.077	0.023	0.023	0.000	0.000	0.000	0.000
199	A	212	MET	0	-0.034	-0.001	14.922	0.018	0.018	0.000	0.000	0.000	0.000
200	A	213	LEU	0	0.035	0.036	13.411	0.310	0.310	0.000	0.000	0.000	0.000
201	A	214	GLU	-1	-0.834	-0.908	12.912	-18.572	-18.572	0.000	0.000	0.000	0.000
202	A	215	ASN	0	-0.070	-0.036	7.902	0.060	0.060	0.000	0.000	0.000	0.000
203	A	216	SER	0	-0.019	-0.011	9.261	-1.098	-1.098	0.000	0.000	0.000	0.000
204	A	217	THR	0	-0.031	-0.019	10.290	0.019	0.019	0.000	0.000	0.000	0.000
205	A	218	TYR	0	-0.019	-0.022	12.744	0.477	0.477	0.000	0.000	0.000	0.000
206	A	219	SER	0	-0.022	0.001	15.978	-0.102	-0.102	0.000	0.000	0.000	0.000
207	A	220	VAL	0	0.070	0.011	17.954	0.225	0.225	0.000	0.000	0.000	0.000
208	A	221	ILE	0	-0.044	-0.022	18.662	0.370	0.370	0.000	0.000	0.000	0.000
209	A	222	SER	0	0.016	0.011	13.887	-0.074	-0.074	0.000	0.000	0.000	0.000
210	A	223	PRO	0	0.050	0.019	11.271	0.717	0.717	0.000	0.000	0.000	0.000
211	A	224	GLU	-1	-0.734	-0.857	10.643	-19.945	-19.945	0.000	0.000	0.000	0.000
212	A	225	GLY	0	0.000	0.008	14.696	0.711	0.711	0.000	0.000	0.000	0.000
213	A	226	ALA	0	0.018	-0.001	17.261	0.651	0.651	0.000	0.000	0.000	0.000
214	A	227	ALA	0	-0.012	0.007	16.288	0.577	0.577	0.000	0.000	0.000	0.000
215	A	228	ALA	0	0.032	0.001	18.289	0.577	0.577	0.000	0.000	0.000	0.000
216	A	229	LEU	0	-0.079	-0.035	20.344	0.662	0.662	0.000	0.000	0.000	0.000
217	A	230	LEU	0	-0.043	-0.028	21.985	0.499	0.499	0.000	0.000	0.000	0.000
218	A	231	TRP	0	0.014	0.001	19.886	0.158	0.158	0.000	0.000	0.000	0.000
219	A	232	LYS	1	0.853	0.944	22.198	10.761	10.761	0.000	0.000	0.000	0.000
220	A	233	ASP	-1	-0.812	-0.906	19.248	-14.226	-14.226	0.000	0.000	0.000	0.000
221	A	234	SER	0	0.008	0.001	16.204	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	235	ASN	0	-0.084	-0.037	14.530	-1.583	-1.583	0.000	0.000	0.000	0.000
223	A	236	LEU	0	0.053	0.017	15.288	-0.386	-0.386	0.000	0.000	0.000	0.000
224	A	237	ALA	0	0.001	0.004	11.559	0.092	0.092	0.000	0.000	0.000	0.000
225	A	238	LYS	1	0.866	0.929	8.971	23.299	23.299	0.000	0.000	0.000	0.000
226	A	239	ILE	0	0.056	0.025	11.765	0.146	0.146	0.000	0.000	0.000	0.000
227	A	240	ALA	0	0.000	0.024	15.245	0.653	0.653	0.000	0.000	0.000	0.000
228	A	241	ALA	0	-0.007	-0.020	11.644	0.536	0.536	0.000	0.000	0.000	0.000
229	A	242	GLU	-1	-0.919	-0.945	12.295	-19.757	-19.757	0.000	0.000	0.000	0.000
230	A	243	THR	0	-0.050	-0.039	14.798	0.857	0.857	0.000	0.000	0.000	0.000
231	A	244	MET	0	-0.055	-0.027	16.477	0.852	0.852	0.000	0.000	0.000	0.000
232	A	245	LYS	1	0.927	0.980	16.642	13.043	13.043	0.000	0.000	0.000	0.000
233	A	246	ILE	0	0.015	0.014	12.045	0.277	0.277	0.000	0.000	0.000	0.000
234	A	247	THR	0	-0.021	-0.035	11.854	-0.509	-0.509	0.000	0.000	0.000	0.000
235	A	248	ALA	0	0.076	0.033	13.756	0.911	0.911	0.000	0.000	0.000	0.000
236	A	249	HIS	0	0.018	0.010	15.409	0.598	0.598	0.000	0.000	0.000	0.000
237	A	250	ASP	-1	-0.877	-0.925	16.176	-14.408	-14.408	0.000	0.000	0.000	0.000
238	A	251	ILE	0	0.024	-0.002	17.700	0.747	0.747	0.000	0.000	0.000	0.000
239	A	252	LYS	1	0.883	0.936	19.676	11.830	11.830	0.000	0.000	0.000	0.000
240	A	253	GLN	0	-0.037	-0.030	20.373	0.685	0.685	0.000	0.000	0.000	0.000
241	A	254	LEU	0	-0.049	-0.021	21.569	0.430	0.430	0.000	0.000	0.000	0.000
242	A	255	GLY	0	0.004	0.018	24.609	0.339	0.339	0.000	0.000	0.000	0.000
243	A	256	ILE	0	-0.023	0.000	23.033	0.215	0.215	0.000	0.000	0.000	0.000
244	A	257	ILE	0	-0.055	-0.026	19.314	0.146	0.146	0.000	0.000	0.000	0.000
245	A	258	ASP	-1	-0.757	-0.879	23.552	-9.944	-9.944	0.000	0.000	0.000	0.000
246	A	259	ASP	-1	-0.922	-0.955	22.743	-11.660	-11.660	0.000	0.000	0.000	0.000
247	A	260	VAL	0	-0.054	-0.032	16.676	-0.316	-0.316	0.000	0.000	0.000	0.000
248	A	261	ILE	0	-0.016	0.004	17.591	0.104	0.104	0.000	0.000	0.000	0.000
249	A	262	SER	0	0.047	0.015	16.004	-0.624	-0.624	0.000	0.000	0.000	0.000
250	A	263	GLU	-1	-0.682	-0.815	9.494	-23.694	-23.694	0.000	0.000	0.000	0.000
251	A	264	PRO	0	-0.011	0.002	12.406	-0.142	-0.142	0.000	0.000	0.000	0.000
252	A	265	LEU	0	0.038	0.013	10.761	-1.591	-1.591	0.000	0.000	0.000	0.000
253	A	266	GLY	0	0.005	-0.006	7.072	-0.289	-0.289	0.000	0.000	0.000	0.000
254	A	267	GLY	0	-0.036	-0.030	6.417	-4.260	-4.260	0.000	0.000	0.000	0.000
255	A	268	ALA	0	0.016	-0.007	8.258	0.843	0.843	0.000	0.000	0.000	0.000
256	A	269	HIS	0	-0.002	-0.004	5.829	4.110	4.110	0.000	0.000	0.000	0.000
257	A	270	LYS	1	0.845	0.951	6.696	38.205	38.205	0.000	0.000	0.000	0.000
258	A	271	ASP	-1	-0.829	-0.919	11.775	-15.430	-15.430	0.000	0.000	0.000	0.000
259	A	272	ILE	0	0.016	0.001	14.786	0.123	0.123	0.000	0.000	0.000	0.000
260	A	273	GLU	-1	-0.898	-0.936	16.610	-12.127	-12.127	0.000	0.000	0.000	0.000
261	A	274	GLN	0	0.011	0.003	17.458	0.910	0.910	0.000	0.000	0.000	0.000
262	A	275	GLN	0	-0.042	-0.034	14.395	-0.656	-0.656	0.000	0.000	0.000	0.000
263	A	276	ALA	0	0.020	-0.004	17.351	0.483	0.483	0.000	0.000	0.000	0.000
264	A	277	LEU	0	0.013	0.013	20.183	0.663	0.663	0.000	0.000	0.000	0.000
265	A	278	ALA	0	-0.012	0.000	19.431	0.518	0.518	0.000	0.000	0.000	0.000
266	A	279	ILE	0	-0.006	0.000	17.426	0.369	0.369	0.000	0.000	0.000	0.000
267	A	280	LYS	1	0.894	0.961	21.668	10.612	10.612	0.000	0.000	0.000	0.000
268	A	281	SER	0	-0.033	-0.011	24.743	0.597	0.597	0.000	0.000	0.000	0.000
269	A	282	ALA	0	0.031	0.014	23.504	0.374	0.374	0.000	0.000	0.000	0.000
270	A	283	PHE	0	-0.038	-0.034	22.735	0.287	0.287	0.000	0.000	0.000	0.000
271	A	284	VAL	0	-0.013	0.003	27.069	0.312	0.312	0.000	0.000	0.000	0.000
272	A	285	ALA	0	0.042	0.031	28.434	0.252	0.252	0.000	0.000	0.000	0.000
273	A	286	GLN	0	0.015	-0.001	26.245	0.472	0.472	0.000	0.000	0.000	0.000
274	A	287	LEU	0	-0.033	-0.016	29.704	0.222	0.222	0.000	0.000	0.000	0.000
275	A	288	ASP	-1	-0.884	-0.960	32.308	-8.380	-8.380	0.000	0.000	0.000	0.000
276	A	289	SER	0	-0.089	-0.048	32.232	0.218	0.218	0.000	0.000	0.000	0.000
277	A	290	LEU	0	-0.048	-0.030	31.809	0.161	0.161	0.000	0.000	0.000	0.000
278	A	291	GLU	-1	-0.793	-0.858	35.868	-7.719	-7.719	0.000	0.000	0.000	0.000
279	A	292	SER	0	-0.065	-0.028	38.801	0.216	0.216	0.000	0.000	0.000	0.000
280	A	293	LEU	0	-0.034	0.005	37.116	0.161	0.161	0.000	0.000	0.000	0.000
281	A	294	SER	0	-0.036	-0.052	41.017	-0.021	-0.021	0.000	0.000	0.000	0.000
282	A	295	ARG	1	0.835	0.884	41.763	6.876	6.876	0.000	0.000	0.000	0.000
283	A	296	ASP	-1	-0.838	-0.911	41.675	-6.615	-6.615	0.000	0.000	0.000	0.000
284	A	297	GLU	-1	-0.815	-0.878	41.960	-6.780	-6.780	0.000	0.000	0.000	0.000
285	A	298	ILE	0	0.004	0.017	35.578	-0.158	-0.158	0.000	0.000	0.000	0.000
286	A	299	ALA	0	-0.002	0.014	36.929	-0.223	-0.223	0.000	0.000	0.000	0.000
287	A	300	ASN	0	-0.040	-0.022	37.964	-0.117	-0.117	0.000	0.000	0.000	0.000
288	A	301	ASP	-1	-0.812	-0.893	34.399	-8.459	-8.459	0.000	0.000	0.000	0.000
289	A	302	ARG	1	0.775	0.875	31.901	8.175	8.175	0.000	0.000	0.000	0.000
290	A	303	PHE	0	-0.044	-0.019	33.980	-0.158	-0.158	0.000	0.000	0.000	0.000
291	A	304	GLU	-1	-0.866	-0.950	35.902	-7.451	-7.451	0.000	0.000	0.000	0.000
292	A	305	LYS	1	0.818	0.918	26.752	9.938	9.938	0.000	0.000	0.000	0.000
293	A	306	PHE	0	-0.029	-0.031	27.494	-0.238	-0.238	0.000	0.000	0.000	0.000
294	A	307	ARG	1	0.878	0.947	32.308	7.443	7.443	0.000	0.000	0.000	0.000
295	A	308	ASN	0	-0.066	-0.042	34.388	0.221	0.221	0.000	0.000	0.000	0.000
296	A	309	ILE	0	-0.015	0.016	27.766	-0.178	-0.178	0.000	0.000	0.000	0.000
297	A	310	GLY	0	-0.003	-0.011	30.601	0.036	0.036	0.000	0.000	0.000	0.000
298	A	311	SER	0	-0.053	-0.023	30.974	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	312	TYR	0	-0.064	-0.027	32.798	-0.203	-0.203	0.000	0.000	0.000	0.000
300	A	313	ILE	0	-0.052	-0.031	35.802	-0.026	-0.026	0.000	0.000	0.000	0.000
301	A	314	GLU	-2	-1.859	-1.918	39.032	-13.688	-13.688	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LEU)