FMO DATABASE

FMODB ID: ZL2KN

Calculation Name: 2UZZ-B-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin-adenine dinucleotide

Ligand 3-letter code: FAD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2UZZ

Chain ID: B

ChEMBL ID:

UniProt ID: P40874

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	372
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6136588.60066
FMO2-HF: Nuclear repulsion	5993067.866259
FMO2-HF: Total energy	-143520.734401
FMO2-MP2: Total energy	-143940.973487

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:MET)

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

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.
-310.084	-300.494	12.375	-7.461	-14.504	-0.076

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.841 / q_NPA : 0.929

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	TYR	0	0.019	0.022	3.871	4.286	6.262	-0.023	-0.887	-1.066	-0.001
4	A	4	ASP	-1	-0.839	-0.919	3.422	-57.336	-56.487	0.026	-0.454	-0.421	-0.003
180	A	180	ASP	-1	-0.896	-0.965	2.216	-53.969	-53.678	7.348	-3.104	-4.534	-0.027
181	A	181	GLY	0	-0.063	-0.034	2.686	-4.076	-3.098	0.212	-0.305	-0.884	-0.001
182	A	182	VAL	0	-0.016	0.007	3.570	6.337	6.424	0.009	0.045	-0.140	0.000
192	A	192	GLN	0	0.042	0.016	2.474	-16.663	-13.573	2.447	-2.137	-3.401	-0.029
193	A	193	ALA	0	-0.033	-0.014	3.014	-4.105	-3.704	0.118	-0.119	-0.401	-0.001
194	A	194	LYS	1	0.869	0.918	2.509	34.268	36.596	2.120	-1.206	-3.243	-0.012
195	A	195	LYS	1	0.890	0.990	3.109	32.518	32.108	0.118	0.706	-0.414	-0.002
5	A	5	LEU	0	0.009	-0.003	5.649	0.210	0.210	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.007	0.009	6.737	0.553	0.553	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.011	0.005	9.197	0.921	0.921	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.022	0.015	11.686	0.570	0.570	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.045	0.029	14.759	0.745	0.745	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.060	-0.060	17.376	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.070	0.032	19.222	0.467	0.467	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.019	-0.024	22.141	-0.496	-0.496	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.037	0.018	19.374	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.089	0.028	17.797	-0.458	-0.458	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.029	-0.020	17.910	-0.737	-0.737	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.025	0.025	20.033	-0.321	-0.321	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.018	0.005	15.794	-0.278	-0.278	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.016	-0.002	15.344	-0.927	-0.927	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.033	0.005	16.425	-0.513	-0.513	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.003	-0.010	18.648	-0.064	-0.064	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.036	0.011	12.951	-0.190	-0.190	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.027	-0.032	14.112	-1.221	-1.221	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.847	0.933	15.272	13.481	13.481	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.043	-0.015	14.930	0.679	0.679	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.023	-0.007	14.048	-0.439	-0.439	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.040	-0.012	9.498	-1.554	-1.554	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.015	-0.007	6.554	4.971	4.971	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.019	0.000	8.036	-3.882	-3.882	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.023	-0.012	9.515	0.883	0.883	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.062	0.005	11.260	0.189	0.189	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.021	-0.008	13.893	-0.182	-0.182	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.813	-0.890	15.787	-13.433	-13.433	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.014	0.017	19.326	-0.252	-0.252	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.019	0.011	22.033	0.619	0.619	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.009	-0.005	23.146	-0.574	-0.574	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.028	0.014	21.605	0.538	0.538	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.060	-0.028	24.386	0.254	0.254	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.013	0.002	24.053	0.836	0.836	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.051	0.001	29.215	-0.084	-0.084	0.000	0.000	0.000	0.000
40	A	40	HIS	0	-0.030	-0.013	27.935	0.576	0.576	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.028	0.038	27.107	-0.175	-0.175	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.008	-0.039	27.836	0.336	0.336	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.020	-0.002	25.014	0.014	0.014	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.011	0.010	29.533	-0.119	-0.119	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.004	0.003	32.366	0.172	0.172	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.816	-0.891	34.810	-8.237	-8.237	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.009	0.017	35.871	-0.145	-0.145	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.744	0.839	31.987	9.358	9.358	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.032	0.017	35.189	0.072	0.072	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.008	-0.011	32.790	-0.306	-0.306	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.805	0.862	35.919	8.435	8.435	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.047	-0.040	35.686	-0.135	-0.135	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.016	-0.003	37.395	-0.124	-0.124	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.042	-0.064	34.209	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.056	0.025	38.681	0.035	0.035	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.808	-0.877	36.032	-8.291	-8.291	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.002	-0.007	36.776	-0.164	-0.164	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.793	-0.898	36.283	-8.261	-8.261	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.797	0.891	31.947	8.974	8.974	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.035	-0.045	30.165	-0.412	-0.412	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.023	0.024	32.284	-0.205	-0.205	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.012	0.007	31.174	-0.085	-0.085	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.004	0.007	26.673	-0.200	-0.200	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.002	0.001	29.233	-0.220	-0.220	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.004	0.004	31.578	0.060	0.060	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.844	0.894	25.531	11.630	11.630	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.002	0.001	28.062	-0.174	-0.174	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.002	0.001	29.065	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	69	MET	0	-0.004	0.020	30.049	-0.124	-0.124	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.021	0.008	24.550	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.003	-0.021	27.966	-0.235	-0.235	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.891	-0.929	30.584	-8.874	-8.874	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.961	-0.998	26.943	-11.345	-11.345	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.003	0.002	26.553	0.028	0.028	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.016	-0.036	29.184	0.169	0.169	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.916	0.959	32.449	9.454	9.454	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.058	-0.019	27.398	-0.253	-0.253	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.076	-0.040	31.580	0.057	0.057	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.918	-0.949	34.483	-8.395	-8.395	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.977	-0.979	38.144	-7.709	-7.709	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.962	-0.989	36.313	-8.083	-8.083	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.021	-0.010	35.823	-0.299	-0.299	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.012	0.009	30.041	0.031	0.031	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.025	-0.005	33.970	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.003	0.005	35.825	0.186	0.186	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.953	0.995	39.600	7.407	7.407	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.083	-0.059	41.435	0.128	0.128	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.046	0.039	43.100	0.205	0.205	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.031	-0.020	40.616	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.031	-0.001	44.037	0.071	0.071	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.001	-0.002	43.247	-0.193	-0.193	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.006	-0.009	46.463	0.151	0.151	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.077	0.029	48.761	-0.116	-0.116	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.014	0.018	50.793	0.108	0.108	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.010	-0.015	52.206	-0.104	-0.104	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.964	-0.973	52.909	-5.842	-5.842	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.040	-0.039	47.512	-0.104	-0.104	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.018	-0.011	45.088	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.023	0.041	39.930	-0.147	-0.147	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.011	-0.005	44.117	-0.120	-0.120	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.003	0.006	46.588	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.033	-0.015	41.151	-0.158	-0.158	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.026	0.012	42.121	-0.126	-0.126	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.015	-0.008	43.377	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	105	HIS	0	-0.002	0.000	41.061	0.123	0.123	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.031	-0.030	39.780	-0.171	-0.171	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.015	-0.015	41.166	-0.120	-0.120	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.987	-0.986	43.525	-6.537	-6.537	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.074	-0.045	39.901	0.147	0.147	0.000	0.000	0.000	0.000
110	A	110	TRP	0	-0.022	-0.032	34.864	-0.110	-0.110	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.061	-0.020	40.530	0.040	0.040	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.014	0.012	38.850	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.009	-0.007	42.876	0.277	0.277	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.008	-0.021	43.756	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.902	-0.944	46.588	-6.174	-6.174	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.959	0.969	50.257	5.978	5.978	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.048	-0.030	51.932	0.123	0.123	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.835	-0.918	54.546	-5.323	-5.323	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.046	0.029	57.168	-0.050	-0.050	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.002	-0.018	58.184	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.010	-0.003	58.058	0.023	0.023	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.010	-0.007	52.998	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.021	0.008	55.972	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.034	-0.009	58.844	0.050	0.050	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.841	0.930	51.955	6.020	6.020	0.000	0.000	0.000	0.000
126	A	126	TRP	0	-0.042	-0.038	50.791	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.043	0.032	56.189	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.914	-0.972	55.306	-5.513	-5.513	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.016	0.000	51.739	-0.054	-0.054	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.837	0.919	55.644	5.353	5.353	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.019	-0.001	54.671	-0.099	-0.099	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.001	-0.001	56.879	0.104	0.104	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.908	-0.956	58.851	-5.128	-5.128	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.008	-0.006	57.228	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.080	-0.063	52.336	-0.058	-0.058	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.018	-0.003	51.779	0.083	0.083	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.012	0.004	50.940	-0.088	-0.088	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.019	-0.011	46.916	0.063	0.063	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.023	-0.012	46.965	-0.140	-0.140	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.681	-0.796	40.549	-7.794	-7.794	0.000	0.000	0.000	0.000
141	A	141	THR	0	0.002	-0.004	44.308	-0.068	-0.068	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.909	-0.966	40.640	-7.427	-7.427	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.035	-0.038	39.226	-0.290	-0.290	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.045	-0.029	39.305	0.169	0.169	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.043	-0.023	37.555	-0.074	-0.074	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.025	0.019	31.412	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.838	0.872	34.550	8.116	8.116	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.004	0.003	30.862	-0.171	-0.171	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.838	-0.929	29.730	-9.597	-9.597	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.002	-0.001	29.859	-0.348	-0.348	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.044	0.041	27.828	-0.234	-0.234	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.040	-0.006	24.403	-0.454	-0.454	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.936	0.966	25.223	10.006	10.006	0.000	0.000	0.000	0.000
154	A	154	THR	0	0.008	-0.009	26.671	-0.287	-0.287	0.000	0.000	0.000	0.000
155	A	155	TRP	0	0.030	0.018	22.324	-0.278	-0.278	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.014	-0.003	21.043	-0.648	-0.648	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.023	0.000	21.681	-0.665	-0.665	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.019	0.006	23.297	-0.285	-0.285	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.022	0.004	17.980	-0.405	-0.405	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.886	0.954	18.409	14.273	14.273	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.935	-0.970	20.024	-12.294	-12.294	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.049	-0.015	18.168	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.008	-0.005	16.496	-0.897	-0.897	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.069	-0.015	14.185	-1.606	-1.606	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.019	-0.005	12.235	1.128	1.128	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.019	-0.043	14.341	0.419	0.419	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.014	-0.004	14.434	0.651	0.651	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.019	-0.005	17.353	0.039	0.039	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.027	-0.012	20.378	0.383	0.383	0.000	0.000	0.000	0.000
170	A	170	CYS	0	-0.034	-0.013	17.041	0.199	0.199	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.026	0.014	18.198	-0.668	-0.668	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.001	-0.002	14.240	-0.288	-0.288	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.015	-0.012	16.517	0.639	0.639	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.021	0.009	15.522	0.710	0.710	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.020	-0.008	11.398	-1.351	-1.351	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.743	0.838	10.105	25.341	25.341	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.000	-0.019	8.151	-2.137	-2.137	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.886	-0.928	5.033	-34.410	-34.410	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.968	-0.983	5.417	-25.158	-25.158	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.018	-0.032	5.553	-3.680	-3.680	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.039	-0.013	7.385	2.816	2.816	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.845	-0.911	10.451	-19.940	-19.940	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.031	-0.003	13.164	1.059	1.059	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.020	-0.010	16.089	0.099	0.099	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.938	-0.955	16.914	-16.535	-16.535	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.015	-0.007	14.403	0.126	0.126	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.832	-0.867	9.745	-24.770	-24.770	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.100	-0.055	7.998	-2.685	-2.685	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.007	-0.009	6.867	-1.288	-1.288	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.012	0.022	9.448	1.395	1.395	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.008	0.002	13.200	0.064	0.064	0.000	0.000	0.000	0.000
199	A	199	CYS	0	-0.016	-0.005	15.677	0.581	0.581	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.006	-0.002	18.725	0.343	0.343	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.007	0.010	20.454	0.572	0.572	0.000	0.000	0.000	0.000
202	A	202	THR	0	0.014	-0.020	23.717	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	203	TRP	0	0.025	0.024	24.782	0.388	0.388	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.021	0.017	19.434	-0.347	-0.347	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.884	0.955	21.634	10.685	10.685	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.960	-0.975	23.454	-12.285	-12.285	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.026	-0.003	16.170	-0.370	-0.370	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.023	-0.023	16.049	-0.739	-0.739	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.023	0.018	20.136	0.531	0.531	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.961	-0.992	19.472	-13.908	-13.908	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.005	0.010	20.363	0.286	0.286	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.024	-0.008	24.169	0.376	0.376	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.009	-0.017	25.594	0.211	0.211	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.075	-0.047	28.385	0.011	0.011	0.000	0.000	0.000	0.000
215	A	215	PRO	0	0.036	0.032	29.038	0.127	0.127	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.010	-0.006	31.270	0.324	0.324	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.734	0.855	34.488	7.589	7.589	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.804	0.895	36.075	7.932	7.932	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.003	0.005	37.865	-0.079	-0.079	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.046	-0.012	35.626	0.041	0.041	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.016	-0.007	41.152	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	222	TRP	0	0.012	-0.003	39.220	-0.038	-0.038	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.001	-0.011	46.167	0.062	0.062	0.000	0.000	0.000	0.000
224	A	224	GLN	0	0.026	0.026	49.931	-0.028	-0.028	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.003	0.004	51.071	0.126	0.126	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.785	-0.881	53.014	-5.596	-5.596	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.078	0.029	52.903	-0.065	-0.065	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.745	0.890	53.499	5.471	5.471	0.000	0.000	0.000	0.000
229	A	229	TYR	0	0.008	-0.014	50.959	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	SER	0	0.018	0.015	49.038	-0.167	-0.167	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.076	0.024	44.932	0.101	0.101	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.918	0.960	48.415	6.416	6.416	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.039	-0.023	51.368	0.144	0.144	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.850	0.937	50.499	6.209	6.209	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.088	0.052	48.808	0.063	0.063	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.007	0.021	46.377	-0.114	-0.114	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.001	0.000	42.276	0.024	0.024	0.000	0.000	0.000	0.000
238	A	238	PHE	0	-0.020	-0.021	43.896	0.106	0.106	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.018	-0.011	41.198	-0.127	-0.127	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.009	0.003	44.285	0.140	0.140	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.796	-0.861	46.645	-6.775	-6.775	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.040	0.003	48.609	0.148	0.148	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.015	0.002	51.089	-0.071	-0.071	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.048	-0.036	51.008	0.056	0.056	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.055	0.038	48.546	-0.043	-0.043	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.894	-0.932	46.512	-6.719	-6.719	0.000	0.000	0.000	0.000
247	A	247	GLN	0	0.013	0.000	41.844	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.037	-0.017	44.184	-0.082	-0.082	0.000	0.000	0.000	0.000
249	A	249	TYR	0	0.021	0.011	38.692	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.019	-0.005	42.911	0.050	0.050	0.000	0.000	0.000	0.000
251	A	251	PHE	0	-0.011	0.007	38.010	-0.147	-0.147	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.025	0.006	43.557	0.137	0.137	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.053	-0.028	45.582	-0.102	-0.102	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.896	-0.929	42.946	-7.278	-7.278	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.048	-0.030	45.899	0.029	0.029	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.851	-0.941	48.629	-5.841	-5.841	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.048	-0.019	47.208	0.038	0.038	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.006	0.000	46.513	-0.113	-0.113	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.816	0.940	37.942	8.155	8.155	0.000	0.000	0.000	0.000
260	A	260	ILE	0	0.005	-0.008	44.350	0.019	0.019	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.058	0.021	41.639	-0.091	-0.091	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.849	0.955	42.723	6.772	6.772	0.000	0.000	0.000	0.000
263	A	263	HIS	0	-0.001	0.009	36.266	-0.124	-0.124	0.000	0.000	0.000	0.000
264	A	264	ASN	0	0.044	0.002	39.721	-0.140	-0.140	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.012	-0.002	41.712	0.054	0.054	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.023	0.012	39.852	-0.181	-0.181	0.000	0.000	0.000	0.000
267	A	267	GLN	0	0.014	0.008	39.781	-0.028	-0.028	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.010	-0.003	35.765	-0.177	-0.177	0.000	0.000	0.000	0.000
269	A	269	ILE	0	-0.076	-0.016	33.526	0.196	0.196	0.000	0.000	0.000	0.000
270	A	270	HIS	0	-0.014	-0.027	32.275	-0.396	-0.396	0.000	0.000	0.000	0.000
271	A	271	SER	0	0.026	0.024	30.883	-0.482	-0.482	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.034	-0.002	29.072	0.197	0.197	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.987	-0.989	31.219	-8.483	-8.483	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.802	-0.904	34.363	-8.544	-8.544	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.833	0.933	32.098	9.608	9.608	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.020	0.004	36.018	-0.031	-0.031	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.044	0.008	39.265	-0.027	-0.027	0.000	0.000	0.000	0.000
278	A	278	PHE	0	-0.018	-0.010	40.653	0.129	0.129	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.003	-0.002	42.495	0.113	0.113	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.923	-0.957	43.327	-7.180	-7.180	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.002	0.011	43.308	0.119	0.119	0.000	0.000	0.000	0.000
282	A	282	VAL	0	0.012	0.005	46.105	0.006	0.006	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.074	-0.052	46.498	0.090	0.090	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.728	-0.848	43.486	-7.196	-7.196	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.015	0.011	45.868	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	SER	0	-0.041	-0.039	48.748	0.102	0.102	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.829	-0.915	43.600	-7.174	-7.174	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.041	0.010	47.073	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.010	-0.002	48.653	0.095	0.095	0.000	0.000	0.000	0.000
290	A	290	PRO	0	-0.014	-0.007	50.844	0.103	0.103	0.000	0.000	0.000	0.000
291	A	291	PHE	0	0.059	0.039	49.489	0.069	0.069	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.018	0.008	49.963	0.099	0.099	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.834	0.913	52.864	5.441	5.441	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.016	-0.015	55.436	0.128	0.128	0.000	0.000	0.000	0.000
295	A	295	VAL	0	0.017	0.021	52.102	0.075	0.075	0.000	0.000	0.000	0.000
296	A	296	LEU	0	0.004	0.010	50.080	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	297	PRO	0	-0.001	0.009	54.633	0.011	0.011	0.000	0.000	0.000	0.000
298	A	298	GLY	0	-0.031	-0.012	57.415	0.085	0.085	0.000	0.000	0.000	0.000
299	A	299	ILE	0	0.035	0.022	51.578	-0.033	-0.033	0.000	0.000	0.000	0.000
300	A	300	GLY	0	-0.003	0.001	54.072	-0.060	-0.060	0.000	0.000	0.000	0.000
301	A	301	CYS	0	-0.021	-0.019	54.301	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	302	CYS	0	-0.031	-0.003	47.844	-0.085	-0.085	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.055	-0.024	48.775	0.092	0.092	0.000	0.000	0.000	0.000
304	A	304	TYR	0	0.014	-0.005	42.632	0.060	0.060	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.042	0.011	42.842	0.032	0.032	0.000	0.000	0.000	0.000
306	A	306	ALA	0	-0.054	-0.016	37.624	-0.033	-0.033	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.030	0.032	37.542	0.057	0.057	0.000	0.000	0.000	0.000
308	A	308	CYS	0	-0.071	-0.021	33.564	-0.371	-0.371	0.000	0.000	0.000	0.000
309	A	309	THR	0	0.078	0.017	30.631	0.206	0.206	0.000	0.000	0.000	0.000
310	A	310	TYR	0	-0.073	-0.015	31.501	-0.198	-0.198	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.770	-0.884	25.352	-11.790	-11.790	0.000	0.000	0.000	0.000
312	A	312	ASN	0	0.010	-0.002	29.070	-0.208	-0.208	0.000	0.000	0.000	0.000
313	A	313	SER	0	0.034	0.011	28.975	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	314	PRO	0	-0.038	-0.020	30.533	0.296	0.296	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.774	-0.871	31.981	-9.469	-9.469	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.952	-0.969	33.102	-8.257	-8.257	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.773	-0.840	30.778	-9.391	-9.391	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.047	0.003	26.191	-0.255	-0.255	0.000	0.000	0.000	0.000
319	A	319	ILE	0	0.003	0.018	22.627	0.107	0.107	0.000	0.000	0.000	0.000
320	A	320	ILE	0	-0.031	-0.027	20.815	-0.313	-0.313	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.782	-0.875	19.975	-13.567	-13.567	0.000	0.000	0.000	0.000
322	A	322	THR	0	-0.001	-0.006	14.656	-0.926	-0.926	0.000	0.000	0.000	0.000
323	A	323	LEU	0	0.010	0.013	13.986	0.761	0.761	0.000	0.000	0.000	0.000
324	A	324	PRO	0	0.021	-0.013	15.634	-0.671	-0.671	0.000	0.000	0.000	0.000
325	A	325	GLY	0	-0.010	0.013	15.946	0.613	0.613	0.000	0.000	0.000	0.000
326	A	326	HIS	1	0.843	0.912	11.028	20.328	20.328	0.000	0.000	0.000	0.000
327	A	327	ASP	-1	-0.830	-0.913	11.806	-19.651	-19.651	0.000	0.000	0.000	0.000
328	A	328	ASN	0	-0.033	-0.015	5.305	-1.443	-1.443	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.063	-0.059	8.997	-0.998	-0.998	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.017	0.043	11.508	1.320	1.320	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.025	-0.016	14.943	-0.451	-0.451	0.000	0.000	0.000	0.000
332	A	332	ILE	0	0.001	-0.015	17.689	0.666	0.666	0.000	0.000	0.000	0.000
333	A	333	THR	0	-0.034	-0.039	20.671	-0.051	-0.051	0.000	0.000	0.000	0.000
334	A	334	GLY	0	0.078	0.042	23.534	0.355	0.355	0.000	0.000	0.000	0.000
335	A	335	LEU	0	-0.054	-0.030	24.551	0.434	0.434	0.000	0.000	0.000	0.000
336	A	336	SER	0	0.063	0.037	28.229	0.081	0.081	0.000	0.000	0.000	0.000
337	A	337	GLY	0	-0.004	0.001	31.542	0.301	0.301	0.000	0.000	0.000	0.000
338	A	338	HIS	1	0.833	0.912	32.558	9.354	9.354	0.000	0.000	0.000	0.000
339	A	339	GLY	0	0.064	0.019	28.622	-0.055	-0.055	0.000	0.000	0.000	0.000
340	A	340	PHE	0	-0.027	-0.013	28.053	-0.271	-0.271	0.000	0.000	0.000	0.000
341	A	341	LYS	0	0.037	0.055	28.600	-0.229	-0.229	0.000	0.000	0.000	0.000
342	A	342	PHE	0	0.021	0.018	26.880	-0.012	-0.012	0.000	0.000	0.000	0.000
343	A	343	ALA	0	-0.029	-0.010	24.423	-0.437	-0.437	0.000	0.000	0.000	0.000
344	A	344	SER	0	0.039	0.014	23.252	-0.624	-0.624	0.000	0.000	0.000	0.000
345	A	345	VAL	0	0.026	0.020	23.263	-0.525	-0.525	0.000	0.000	0.000	0.000
346	A	346	LEU	0	-0.029	-0.018	21.767	-0.484	-0.484	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.039	0.005	19.066	-0.778	-0.778	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.843	-0.911	18.380	-13.788	-13.788	0.000	0.000	0.000	0.000
349	A	349	ILE	0	0.022	0.005	18.725	-0.754	-0.754	0.000	0.000	0.000	0.000
350	A	350	ALA	0	-0.009	0.002	15.551	-0.794	-0.794	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.013	0.004	14.296	-1.608	-1.608	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.905	-0.951	14.694	-17.057	-17.057	0.000	0.000	0.000	0.000
353	A	353	PHE	0	0.006	0.003	11.034	-0.934	-0.934	0.000	0.000	0.000	0.000
354	A	354	ALA	0	-0.012	-0.014	10.598	-1.624	-1.624	0.000	0.000	0.000	0.000
355	A	355	GLN	0	-0.066	-0.043	10.069	-2.134	-2.134	0.000	0.000	0.000	0.000
356	A	356	ASP	-1	-0.914	-0.951	10.565	-25.229	-25.229	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.852	0.937	13.313	18.084	18.084	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.910	0.933	16.676	13.503	13.503	0.000	0.000	0.000	0.000
359	A	359	SER	0	-0.023	-0.014	19.445	-0.382	-0.382	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.930	-0.937	22.204	-11.133	-11.133	0.000	0.000	0.000	0.000
361	A	361	PHE	0	0.064	0.017	24.865	0.265	0.265	0.000	0.000	0.000	0.000
362	A	362	ASP	-1	-0.843	-0.901	25.830	-10.782	-10.782	0.000	0.000	0.000	0.000
363	A	363	LEU	0	0.025	0.000	22.294	0.124	0.124	0.000	0.000	0.000	0.000
364	A	364	THR	0	-0.039	-0.033	25.342	-0.193	-0.193	0.000	0.000	0.000	0.000
365	A	365	PRO	0	-0.039	-0.025	27.252	0.095	0.095	0.000	0.000	0.000	0.000
366	A	366	PHE	0	0.011	-0.004	25.280	0.160	0.160	0.000	0.000	0.000	0.000
367	A	367	ARG	1	0.893	0.954	24.060	10.324	10.324	0.000	0.000	0.000	0.000
368	A	368	LEU	0	0.021	0.002	21.013	0.398	0.398	0.000	0.000	0.000	0.000
369	A	369	SER	0	0.017	-0.006	24.504	0.434	0.434	0.000	0.000	0.000	0.000
370	A	370	ARG	1	0.639	0.790	26.474	10.888	10.888	0.000	0.000	0.000	0.000
371	A	371	PHE	0	-0.064	-0.033	27.597	0.367	0.367	0.000	0.000	0.000	0.000
372	A	372	GLN	-1	-0.927	-0.946	28.356	-10.366	-10.366	0.000	0.000	0.000	0.000

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