FMO DATABASE

FMODB ID: 4G1YN

Calculation Name: 1O2D-A-Xray549

Preferred Name:

Target Type:

Ligand Name: nadp nicotinamide-adenine-dinucleotide phosphate | 2-amino-2-hydroxymethyl-propane-1,3-diol | fe (iii) ion

Ligand 3-letter code: NAP | TRS | FE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1O2D

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X022

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	359
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6000622.003346
FMO2-HF: Nuclear repulsion	5860480.942605
FMO2-HF: Total energy	-140141.060741
FMO2-MP2: Total energy	-140549.605518

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:VAL)

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

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.
-71.179	-68.362	0.273	-1.296	-1.794	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / q_NPA : 0.908

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	GLU	-1	-0.899	-0.946	2.996	-35.656	-32.841	0.274	-1.292	-1.797	-0.008
4	A	4	PHE	0	-0.021	-0.029	4.925	1.392	1.394	-0.001	-0.004	0.003	0.000
5	A	5	TYR	0	0.000	-0.002	8.712	0.953	0.953	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.023	-0.001	11.250	0.349	0.349	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.021	-0.004	14.973	0.430	0.430	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.042	-0.022	17.335	0.412	0.412	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.872	-0.933	20.609	-12.050	-12.050	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.034	-0.025	21.673	0.313	0.313	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.012	0.014	24.608	0.203	0.203	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.020	-0.001	27.912	0.201	0.201	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.001	-0.009	29.789	0.111	0.111	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.898	-0.953	33.505	-7.903	-7.903	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.840	0.907	37.131	7.283	7.283	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.021	0.003	31.344	0.110	0.110	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.059	0.021	33.640	-0.077	-0.077	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.839	-0.919	35.927	-7.231	-7.231	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.878	0.937	35.944	8.067	8.067	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.875	0.931	31.165	9.175	9.175	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.046	0.036	32.958	-0.163	-0.163	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.005	-0.031	34.050	-0.193	-0.193	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.007	0.026	28.796	0.072	0.072	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.022	-0.024	31.372	-0.278	-0.278	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.867	-0.934	32.837	-8.482	-8.482	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.087	-0.038	30.105	0.022	0.022	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.076	-0.034	28.063	-0.293	-0.293	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.006	0.001	31.766	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.868	0.917	35.325	7.380	7.380	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.722	0.827	37.648	7.541	7.541	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.020	0.019	35.104	-0.236	-0.236	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.034	-0.004	34.880	0.215	0.215	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.008	0.003	34.616	-0.285	-0.285	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.007	0.005	32.342	0.189	0.189	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.013	-0.028	34.531	-0.106	-0.106	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.018	0.012	36.536	0.053	0.053	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.959	0.979	38.304	7.827	7.827	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.040	-0.022	41.430	0.220	0.220	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.034	0.008	38.100	0.085	0.085	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.046	0.019	37.980	0.152	0.152	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.833	0.897	39.877	7.231	7.231	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.889	0.944	42.852	6.859	6.859	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.020	0.023	37.837	0.132	0.132	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.037	0.022	41.101	-0.095	-0.095	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.016	-0.013	36.933	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.028	0.005	38.718	-0.082	-0.082	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.869	-0.924	40.434	-6.817	-6.817	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.835	-0.894	39.220	-7.580	-7.580	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.012	-0.004	35.675	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.878	0.940	38.812	6.847	6.847	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.980	0.999	42.101	7.089	7.089	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.004	0.014	35.139	0.031	0.031	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.011	0.007	36.704	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.868	-0.939	40.185	-6.799	-6.799	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.977	-0.974	41.699	-7.236	-7.236	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.047	-0.043	37.308	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.971	-0.981	40.596	-6.778	-6.778	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.046	-0.008	36.325	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.022	-0.017	40.498	0.074	0.074	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.041	-0.038	39.676	-0.203	-0.203	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.826	-0.880	40.067	-6.832	-6.832	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.029	-0.032	39.624	-0.213	-0.213	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.020	0.019	37.171	0.159	0.159	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.821	-0.900	38.266	-7.434	-7.434	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.831	-0.906	40.140	-7.063	-7.063	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.013	0.031	33.913	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.965	-0.995	36.607	-7.769	-7.769	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.896	-0.961	34.847	-8.822	-8.822	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.023	-0.008	31.783	-0.296	-0.296	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.046	0.053	31.240	0.103	0.103	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.088	0.037	32.402	-0.288	-0.288	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.048	0.005	29.439	0.014	0.014	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.841	-0.917	34.086	-8.001	-8.001	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.093	-0.054	35.990	-0.062	-0.062	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.009	-0.002	31.460	0.053	0.053	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.021	-0.001	34.687	0.087	0.087	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.902	0.954	37.013	7.567	7.567	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.034	-0.008	36.117	0.178	0.178	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.003	-0.014	33.354	0.080	0.080	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.931	-0.974	36.449	-7.588	-7.588	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.781	0.892	39.944	7.371	7.371	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.046	0.001	37.490	0.120	0.120	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.843	0.914	32.683	8.898	8.898	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.074	-0.029	38.277	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.780	-0.832	39.420	-7.238	-7.238	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.084	-0.060	37.989	-0.160	-0.160	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.008	-0.005	35.262	0.068	0.068	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.797	-0.883	33.755	-8.470	-8.470	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.028	-0.030	30.399	-0.402	-0.402	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.005	0.006	30.041	0.302	0.302	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.000	-0.008	30.351	-0.286	-0.286	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.072	0.041	30.311	0.250	0.250	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.020	-0.006	31.275	-0.055	-0.055	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.034	0.015	32.849	0.272	0.272	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.000	0.003	31.544	-0.218	-0.218	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.047	0.006	28.083	-0.073	-0.073	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.004	0.010	28.721	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.009	0.005	30.767	-0.054	-0.054	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.019	0.027	26.840	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.788	-0.873	25.799	-12.200	-12.200	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.015	0.005	27.028	-0.148	-0.148	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.031	0.016	28.552	0.097	0.097	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.839	0.912	22.081	13.090	13.090	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.004	0.000	26.136	-0.100	-0.100	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.004	-0.009	27.807	0.112	0.112	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.013	0.009	27.167	0.162	0.162	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.025	0.020	24.481	-0.055	-0.055	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.013	0.009	27.426	0.242	0.242	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.005	-0.001	30.765	0.304	0.304	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.862	0.946	28.002	10.581	10.581	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.807	-0.917	26.174	-10.935	-10.935	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.850	0.914	30.307	8.235	8.235	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.907	-0.946	33.199	-8.480	-8.480	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.065	-0.008	27.245	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.014	-0.036	31.311	0.254	0.254	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.028	-0.009	30.055	-0.291	-0.291	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.806	-0.878	28.018	-11.350	-11.350	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.773	-0.863	27.228	-10.742	-10.742	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.008	0.007	24.989	-0.429	-0.429	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.072	-0.066	22.839	-0.605	-0.605	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.874	-0.932	22.029	-13.635	-13.635	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.949	0.954	11.998	20.157	20.157	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.904	-0.930	19.712	-13.125	-13.125	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.874	0.942	21.029	11.135	11.135	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.017	0.005	21.611	0.389	0.389	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.789	0.881	21.293	11.972	11.972	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.061	-0.027	22.750	-0.171	-0.171	0.000	0.000	0.000	0.000
128	A	128	TRP	0	0.005	-0.015	19.239	-0.077	-0.077	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.034	0.002	26.230	0.088	0.088	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.006	-0.006	25.922	-0.442	-0.442	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.031	0.014	25.243	0.328	0.328	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.000	0.008	26.213	-0.309	-0.309	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.783	-0.911	25.194	-10.910	-10.910	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.017	-0.011	28.301	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.044	0.022	27.762	0.271	0.271	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.050	-0.041	30.467	0.248	0.248	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.051	-0.051	31.257	0.178	0.178	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.019	0.000	29.764	-0.241	-0.241	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.056	-0.002	28.221	0.103	0.103	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.028	-0.023	25.857	-0.146	-0.146	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.051	0.039	22.466	-0.449	-0.449	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.038	-0.048	21.758	-0.661	-0.661	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.766	-0.914	22.788	-12.577	-12.577	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.016	0.000	19.411	0.046	0.046	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.035	-0.015	17.739	-0.934	-0.934	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.003	0.012	15.179	0.724	0.724	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.071	-0.049	14.728	0.092	0.092	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.017	-0.005	20.393	0.543	0.543	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.087	-0.039	22.310	-0.269	-0.269	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.025	0.028	25.881	0.463	0.463	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.045	-0.050	28.827	-0.383	-0.383	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.757	-0.871	30.775	-9.932	-9.932	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.019	0.002	32.649	0.140	0.140	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.928	-0.957	33.776	-8.896	-8.896	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.005	0.007	35.227	0.019	0.019	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.071	-0.047	29.906	-0.154	-0.154	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.859	0.940	28.095	10.779	10.779	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.769	0.859	25.558	10.788	10.788	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.001	0.009	22.073	0.138	0.138	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.059	-0.015	21.346	-0.546	-0.546	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.043	-0.050	15.402	-0.458	-0.458	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.021	0.016	18.886	0.016	0.016	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.008	0.026	18.498	-0.855	-0.855	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.024	-0.009	13.870	-0.089	-0.089	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.014	0.004	19.368	0.366	0.366	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.010	0.028	21.551	-0.526	-0.526	0.000	0.000	0.000	0.000
167	A	167	TYR	0	0.027	0.006	23.755	-0.203	-0.203	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.019	0.018	24.533	0.112	0.112	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.003	-0.007	26.439	0.085	0.085	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.008	-0.001	26.003	0.215	0.215	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.700	-0.837	30.360	-8.256	-8.256	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.028	-0.015	33.454	0.040	0.040	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.786	0.862	34.826	7.956	7.956	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.025	-0.033	34.798	0.078	0.078	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.005	-0.003	32.865	0.100	0.100	0.000	0.000	0.000	0.000
176	A	176	TYR	0	-0.051	-0.036	36.143	0.053	0.053	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.046	-0.024	39.212	0.138	0.138	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.039	0.022	33.965	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.066	0.040	39.026	0.072	0.072	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.809	-0.909	39.032	-7.802	-7.802	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.926	-0.960	38.534	-8.188	-8.188	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.016	-0.009	34.926	-0.280	-0.280	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.017	-0.015	34.565	-0.365	-0.365	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.022	0.016	33.774	-0.341	-0.341	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.017	-0.012	33.045	-0.422	-0.422	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.032	-0.052	30.268	-0.375	-0.375	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.075	0.035	29.007	-0.429	-0.429	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.015	0.003	28.854	-0.383	-0.383	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.779	-0.892	25.918	-12.663	-12.663	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.020	0.001	24.684	-0.596	-0.596	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.034	-0.007	23.917	-0.566	-0.566	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.013	-0.022	23.620	-0.638	-0.638	0.000	0.000	0.000	0.000
193	A	193	HIS	0	-0.009	-0.003	20.586	-1.220	-1.220	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.002	0.004	19.189	-1.007	-1.007	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.009	-0.007	18.970	-0.888	-0.888	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.728	-0.845	18.587	-15.741	-15.741	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.036	0.019	15.330	-1.052	-1.052	0.000	0.000	0.000	0.000
198	A	198	TYR	0	0.000	0.006	14.225	-1.639	-1.639	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.015	-0.020	14.581	-1.012	-1.012	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.015	-0.004	12.553	-0.878	-0.878	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.757	0.840	9.667	20.622	20.622	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.872	0.952	7.920	26.367	26.367	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.003	0.016	9.006	-0.749	-0.749	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.009	0.014	7.103	-3.254	-3.254	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.023	0.014	7.911	3.015	3.015	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.007	-0.005	9.925	2.180	2.180	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.021	0.003	10.913	1.931	1.931	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.750	-0.886	12.525	-22.475	-22.475	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.046	-0.018	14.742	1.578	1.578	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.003	-0.001	15.118	1.239	1.239	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.033	0.020	17.445	1.069	1.069	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.012	-0.014	17.671	1.075	1.075	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.937	-0.963	20.694	-11.725	-11.725	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.005	0.002	21.875	0.735	0.735	0.000	0.000	0.000	0.000
215	A	215	MET	0	-0.004	0.001	19.963	0.759	0.759	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.976	0.999	24.113	13.545	13.545	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.057	-0.017	25.866	0.694	0.694	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.033	0.007	25.603	0.589	0.589	0.000	0.000	0.000	0.000
219	A	219	HIS	0	0.022	0.017	28.740	0.382	0.382	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.908	0.960	30.568	9.918	9.918	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.088	-0.067	31.620	0.653	0.653	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.062	0.031	31.263	0.295	0.295	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.043	0.020	34.066	0.201	0.201	0.000	0.000	0.000	0.000
224	A	224	LYS	1	1.012	1.000	37.657	8.236	8.236	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.020	-0.008	35.226	0.173	0.173	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.012	0.015	35.776	0.136	0.136	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.931	-0.960	38.770	-7.489	-7.489	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.031	0.020	40.639	0.185	0.185	0.000	0.000	0.000	0.000
229	A	229	ASN	0	-0.063	-0.030	39.742	-0.067	-0.067	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.996	0.990	38.744	7.037	7.037	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.835	-0.927	37.342	-8.704	-8.704	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.016	0.008	35.348	-0.268	-0.268	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.790	0.888	33.996	7.816	7.816	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.840	0.914	33.160	8.153	8.153	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.889	0.957	30.962	8.815	8.815	0.000	0.000	0.000	0.000
236	A	236	MET	0	0.004	0.036	29.419	-0.409	-0.409	0.000	0.000	0.000	0.000
237	A	237	PHE	0	0.010	0.009	28.589	-0.402	-0.402	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.007	0.018	26.106	-0.367	-0.367	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.005	0.000	24.931	-0.528	-0.528	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.039	-0.028	23.862	-0.474	-0.474	0.000	0.000	0.000	0.000
241	A	241	CYS	0	-0.009	0.008	23.385	-0.506	-0.506	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.005	-0.007	20.534	-0.670	-0.670	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.003	-0.005	19.158	-0.953	-0.953	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.043	0.018	19.049	-0.668	-0.668	0.000	0.000	0.000	0.000
245	A	245	MET	0	-0.014	-0.012	16.806	-0.926	-0.926	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.028	0.001	14.910	-1.522	-1.522	0.000	0.000	0.000	0.000
247	A	247	ILE	0	0.002	0.017	14.070	-1.545	-1.545	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.026	0.006	14.645	-0.618	-0.618	0.000	0.000	0.000	0.000
249	A	249	GLN	0	-0.056	-0.021	9.702	-2.533	-2.533	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.044	-0.033	10.113	-1.780	-1.780	0.000	0.000	0.000	0.000
251	A	251	GLY	0	-0.009	0.016	12.051	-0.370	-0.370	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.018	-0.006	14.826	0.029	0.029	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.066	-0.068	15.924	-0.804	-0.804	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.013	-0.007	18.282	0.579	0.579	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.019	0.026	21.302	0.639	0.639	0.000	0.000	0.000	0.000
256	A	256	HIS	1	0.814	0.875	21.851	14.192	14.192	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.058	-0.009	22.483	0.469	0.469	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.015	0.007	24.420	0.466	0.466	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.062	0.040	26.930	0.520	0.520	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.024	-0.024	23.730	0.161	0.161	0.000	0.000	0.000	0.000
261	A	261	PRO	0	0.049	0.031	29.416	0.277	0.277	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.004	0.013	31.412	0.375	0.375	0.000	0.000	0.000	0.000
263	A	263	THR	0	-0.057	-0.041	32.165	0.143	0.143	0.000	0.000	0.000	0.000
264	A	264	THR	0	-0.068	-0.046	32.698	0.229	0.229	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.826	-0.905	35.399	-8.727	-8.727	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.758	0.863	36.996	8.220	8.220	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.020	0.031	37.877	0.152	0.152	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.018	0.000	34.730	0.037	0.037	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.911	0.947	34.304	8.148	8.148	0.000	0.000	0.000	0.000
270	A	270	HIS	0	0.035	0.005	25.307	-0.258	-0.258	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.047	0.033	28.792	-0.284	-0.284	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.866	0.930	29.822	8.333	8.333	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.006	0.001	31.114	-0.056	-0.056	0.000	0.000	0.000	0.000
274	A	274	THR	0	0.006	-0.006	24.990	-0.217	-0.217	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.020	-0.024	27.680	-0.246	-0.246	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.029	-0.007	29.107	0.038	0.038	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.063	0.026	26.880	0.070	0.070	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.007	0.004	22.521	-0.230	-0.230	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.001	-0.014	25.127	-0.433	-0.433	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.034	0.019	26.879	-0.138	-0.138	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.018	-0.007	21.607	-0.160	-0.160	0.000	0.000	0.000	0.000
282	A	282	MET	0	-0.011	-0.021	22.026	-0.471	-0.471	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.818	-0.898	22.986	-11.834	-11.834	0.000	0.000	0.000	0.000
284	A	284	VAL	0	-0.019	0.000	21.797	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	285	MET	0	-0.018	0.005	17.803	-0.330	-0.330	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.826	0.904	19.169	11.110	11.110	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.828	-0.889	20.790	-13.493	-13.493	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.813	-0.867	13.572	-21.728	-21.728	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.020	-0.003	13.797	-0.995	-0.995	0.000	0.000	0.000	0.000
290	A	290	PRO	0	0.040	0.028	16.903	0.334	0.334	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.831	-0.915	18.143	-16.115	-16.115	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.773	0.888	12.284	23.955	23.955	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.007	-0.004	18.392	0.474	0.474	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.904	-0.950	21.314	-12.243	-12.243	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.072	-0.052	20.163	0.600	0.600	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.002	-0.010	20.450	0.404	0.404	0.000	0.000	0.000	0.000
297	A	297	ASN	0	0.015	0.002	23.118	0.747	0.747	0.000	0.000	0.000	0.000
298	A	298	HIS	0	-0.031	-0.008	25.579	0.593	0.593	0.000	0.000	0.000	0.000
299	A	299	ILE	0	-0.046	-0.021	22.395	0.382	0.382	0.000	0.000	0.000	0.000
300	A	300	PHE	0	-0.018	-0.018	24.702	0.302	0.302	0.000	0.000	0.000	0.000
301	A	301	GLY	0	-0.023	-0.013	29.006	0.302	0.302	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.004	0.005	30.018	0.370	0.370	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.043	-0.029	29.565	-0.015	-0.015	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.051	0.031	25.605	0.272	0.272	0.000	0.000	0.000	0.000
305	A	305	LEU	0	0.014	0.007	29.181	0.264	0.264	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.904	0.967	31.564	8.887	8.887	0.000	0.000	0.000	0.000
307	A	307	PHE	0	0.045	0.025	30.781	0.215	0.215	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.013	-0.005	29.109	0.205	0.205	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.934	0.969	33.567	9.064	9.064	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.931	-0.974	36.742	-8.348	-8.348	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.054	-0.027	33.657	0.195	0.195	0.000	0.000	0.000	0.000
312	A	312	GLY	0	-0.006	0.007	37.599	0.056	0.056	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.064	-0.024	31.950	0.047	0.047	0.000	0.000	0.000	0.000
314	A	314	TYR	0	-0.043	-0.036	31.606	-0.029	-0.029	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.856	-0.916	37.571	-7.795	-7.795	0.000	0.000	0.000	0.000
316	A	316	LYS	1	0.954	0.974	39.535	6.886	6.886	0.000	0.000	0.000	0.000
317	A	317	VAL	0	0.033	0.023	37.368	0.122	0.122	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.026	-0.009	40.484	0.014	0.014	0.000	0.000	0.000	0.000
319	A	319	VAL	0	0.016	0.013	37.478	-0.083	-0.083	0.000	0.000	0.000	0.000
320	A	320	SER	0	-0.029	-0.028	40.735	0.142	0.142	0.000	0.000	0.000	0.000
321	A	321	SER	0	0.022	-0.014	40.149	-0.254	-0.254	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.820	-0.900	39.318	-8.287	-8.287	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.768	-0.845	37.838	-8.122	-8.122	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.024	0.019	34.439	-0.291	-0.291	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.782	-0.857	34.278	-9.361	-9.361	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.792	0.897	33.800	8.153	8.153	0.000	0.000	0.000	0.000
327	A	327	TRP	0	-0.049	-0.053	31.757	-0.303	-0.303	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.017	0.019	29.991	-0.487	-0.487	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.838	-0.859	29.067	-10.953	-10.953	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.915	0.952	28.522	9.287	9.287	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.002	0.002	25.967	-0.506	-0.506	0.000	0.000	0.000	0.000
332	A	332	SER	0	-0.048	-0.057	24.461	-0.672	-0.672	0.000	0.000	0.000	0.000
333	A	333	ARG	1	0.784	0.857	23.707	10.831	10.831	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.017	0.031	22.134	-0.320	-0.320	0.000	0.000	0.000	0.000
335	A	335	LYS	1	0.933	0.961	18.288	15.496	15.496	0.000	0.000	0.000	0.000
336	A	336	HIS	0	0.055	0.019	16.942	-1.395	-1.395	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.011	0.034	16.659	-1.025	-1.025	0.000	0.000	0.000	0.000
338	A	338	LYS	1	0.900	0.941	13.253	19.078	19.078	0.000	0.000	0.000	0.000
339	A	339	ASN	0	-0.019	-0.025	11.923	-3.414	-3.414	0.000	0.000	0.000	0.000
340	A	340	THR	0	0.004	-0.006	13.413	-0.134	-0.134	0.000	0.000	0.000	0.000
341	A	341	PRO	0	-0.003	0.008	13.707	0.405	0.405	0.000	0.000	0.000	0.000
342	A	342	GLY	0	0.050	0.029	15.988	1.059	1.059	0.000	0.000	0.000	0.000
343	A	343	THR	0	-0.062	-0.031	18.666	-0.553	-0.553	0.000	0.000	0.000	0.000
344	A	344	PHE	0	0.032	-0.003	19.150	0.989	0.989	0.000	0.000	0.000	0.000
345	A	345	THR	0	0.024	0.015	23.188	0.018	0.018	0.000	0.000	0.000	0.000
346	A	346	PRO	0	0.064	0.012	26.321	0.064	0.064	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.857	-0.906	28.946	-9.228	-9.228	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.783	0.873	24.230	12.925	12.925	0.000	0.000	0.000	0.000
349	A	349	ILE	0	-0.009	0.003	24.825	0.041	0.041	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.781	0.829	28.427	9.447	9.447	0.000	0.000	0.000	0.000
351	A	351	ASN	0	0.005	-0.010	31.194	0.457	0.457	0.000	0.000	0.000	0.000
352	A	352	ILE	0	-0.033	-0.013	25.933	0.124	0.124	0.000	0.000	0.000	0.000
353	A	353	TYR	0	-0.012	-0.036	29.914	0.074	0.074	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.822	0.911	32.727	8.582	8.582	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.911	-0.964	32.702	-8.995	-8.995	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.077	-0.030	31.594	0.122	0.122	0.000	0.000	0.000	0.000
357	A	357	LEU	0	-0.042	-0.025	33.695	0.092	0.092	0.000	0.000	0.000	0.000
358	A	358	GLY	0	-0.017	0.001	36.932	0.250	0.250	0.000	0.000	0.000	0.000
359	A	359	VAL	-1	-0.882	-0.923	37.886	-7.880	-7.880	0.000	0.000	0.000	0.000

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