FMO DATABASE

FMODB ID: QK62Y

Calculation Name: 1V9N-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nadph dihydro-nicotinamide-adenine-dinucleotide phosphate

Ligand 3-letter code: NDP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V9N

Chain ID: A

ChEMBL ID:

UniProt ID: O59028

Base Structure: X-ray

Registration Date: 2025-10-03

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	348
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5437792.982435
FMO2-HF: Nuclear repulsion	5303653.885725
FMO2-HF: Total energy	-134139.09671
FMO2-MP2: Total energy	-134531.369876

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.
23.265	26.209	12.117	-3.89	-11.169	-0.034

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 : 0.848 / q_NPA : 0.925

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	-0.709	-0.845	3.865	-42.780	-41.326	-0.011	-0.545	-0.898	0.000
317	A	329	THR	0	-0.019	-0.007	4.849	-6.106	-6.052	-0.001	-0.003	-0.049	0.000
319	A	331	GLU	-1	-0.870	-0.938	4.920	-38.373	-38.187	-0.001	-0.009	-0.176	0.000
320	A	332	THR	0	-0.046	-0.044	2.140	-11.083	-10.481	5.798	-2.187	-4.214	-0.021
321	A	333	ARG	1	0.824	0.893	3.259	32.149	32.375	0.040	0.280	-0.546	-0.003
323	A	335	LYS	1	0.857	0.935	2.027	47.818	46.902	4.630	-0.803	-2.910	-0.004
324	A	336	LEU	0	-0.046	-0.014	2.481	-4.127	-2.903	1.659	-0.598	-2.284	-0.006
325	A	337	GLY	0	0.029	0.022	4.048	3.404	3.518	0.003	-0.025	-0.092	0.000
4	A	4	LYS	1	0.801	0.893	6.680	25.198	25.198	0.000	0.000	0.000	0.000
5	A	5	GLY	0	-0.025	0.005	9.952	2.644	2.644	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.022	-0.002	9.723	-3.707	-3.707	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.022	-0.009	7.613	0.575	0.575	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.813	-0.900	10.662	-21.396	-21.396	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.834	-0.928	12.893	-18.783	-18.783	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.142	-0.069	15.507	1.756	1.756	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.061	-0.060	12.690	0.356	0.356	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.019	0.019	13.788	-0.657	-0.657	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.837	0.917	6.410	37.056	37.056	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.023	0.014	11.338	1.354	1.354	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.006	-0.011	10.855	-1.344	-1.344	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.974	0.993	10.806	19.413	19.413	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.845	-0.940	12.626	-17.764	-17.764	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.966	1.000	15.091	16.962	16.962	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.047	0.030	14.764	0.882	0.882	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.010	-0.014	16.812	0.737	0.737	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.029	-0.025	18.652	0.875	0.875	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.025	0.014	20.457	0.633	0.633	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.005	0.005	19.180	0.558	0.558	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.038	0.012	22.915	0.560	0.560	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.802	0.919	22.359	12.882	12.882	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.005	0.000	25.892	0.471	0.471	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.004	-0.010	25.895	0.405	0.405	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.029	-0.030	28.824	0.396	0.396	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.874	0.961	30.548	9.214	9.214	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.038	-0.019	30.693	0.283	0.283	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.023	0.015	33.680	0.186	0.186	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.041	-0.024	30.100	0.159	0.159	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.021	0.008	32.287	-0.113	-0.113	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.831	-0.915	28.315	-10.521	-10.521	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.844	-0.922	28.062	-10.922	-10.922	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.873	-0.941	27.764	-9.839	-9.839	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.010	-0.012	27.239	-0.331	-0.331	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.810	0.891	23.885	10.366	10.366	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.013	0.000	23.086	-0.568	-0.568	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.022	-0.018	23.719	-0.434	-0.434	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.019	0.008	20.953	-0.523	-0.523	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.852	-0.908	18.744	-15.864	-15.864	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.025	-0.013	18.489	-0.814	-0.814	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.030	-0.007	19.291	-0.566	-0.566	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.056	0.016	14.243	-0.980	-0.980	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.002	0.014	14.273	-1.632	-1.632	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.004	0.004	14.657	-1.247	-1.247	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.772	-0.884	13.459	-19.548	-19.548	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.047	-0.014	9.343	-2.460	-2.460	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.868	0.952	9.897	17.801	17.801	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.016	0.014	11.559	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.101	-0.065	12.144	0.777	0.777	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.734	-0.854	14.880	-19.561	-19.561	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.016	0.011	17.184	0.985	0.985	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.120	-0.076	19.444	1.703	1.703	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.055	0.058	17.791	0.196	0.196	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.008	-0.025	17.378	1.049	1.049	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.029	-0.002	19.869	1.016	1.016	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.827	0.895	21.747	13.496	13.496	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.011	0.015	23.291	0.545	0.545	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.908	0.928	25.116	12.172	12.172	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.868	0.940	27.834	11.039	11.039	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.026	-0.019	24.953	0.182	0.182	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.018	0.020	28.497	0.308	0.308	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.825	-0.917	31.075	-9.219	-9.219	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.035	-0.016	32.963	0.291	0.291	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.019	-0.005	31.491	0.233	0.233	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.040	-0.017	34.367	0.267	0.267	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.046	-0.039	37.253	0.180	0.180	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.003	0.003	38.454	0.248	0.248	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.019	-0.006	38.120	0.182	0.182	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.050	-0.025	32.699	-0.201	-0.201	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.030	-0.015	35.938	0.040	0.040	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.025	0.004	34.490	-0.227	-0.227	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.011	-0.004	36.122	-0.084	-0.084	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.014	0.015	35.858	0.213	0.213	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.815	0.887	39.105	7.596	7.596	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.001	0.001	35.218	0.097	0.097	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.934	0.973	39.564	6.851	6.851	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.029	0.020	41.671	-0.070	-0.070	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.080	-0.037	43.417	0.217	0.217	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.942	0.961	44.699	6.659	6.659	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.813	-0.889	42.314	-7.571	-7.571	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.021	0.013	43.897	0.217	0.217	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.010	0.007	43.251	-0.178	-0.178	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.055	0.015	40.036	-0.060	-0.060	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.040	-0.012	39.352	-0.170	-0.170	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.025	-0.002	39.496	0.146	0.146	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.047	0.010	39.709	-0.173	-0.173	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.008	-0.009	37.464	0.158	0.158	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.798	-0.888	40.208	-7.441	-7.441	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.046	-0.003	37.537	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.839	-0.906	37.974	-7.603	-7.603	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.788	-0.892	38.161	-7.710	-7.710	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.008	0.012	35.646	-0.168	-0.168	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.036	0.003	29.383	-0.146	-0.146	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.009	0.003	30.024	0.028	0.028	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.001	-0.012	24.450	0.557	0.557	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.010	0.025	27.729	-0.046	-0.046	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.003	-0.003	30.383	0.121	0.121	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.029	0.023	29.517	0.169	0.169	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.056	0.010	25.759	0.038	0.038	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.894	0.945	29.048	9.585	9.585	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.016	-0.021	32.677	0.283	0.283	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.014	0.006	27.397	0.260	0.260	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.923	0.965	27.071	10.882	10.882	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.021	0.004	31.742	0.164	0.164	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.004	-0.005	32.040	0.188	0.188	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.058	0.010	27.774	0.143	0.143	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.919	0.978	32.031	8.052	8.052	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.806	0.887	35.335	7.819	7.819	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.009	0.027	33.276	0.198	0.198	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.902	0.945	30.696	9.756	9.756	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.919	-0.960	35.416	-7.851	-7.851	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.086	-0.060	38.846	0.200	0.200	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.040	0.024	36.717	0.141	0.141	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.027	-0.022	35.742	-0.257	-0.257	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.023	0.004	35.240	0.197	0.197	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.060	-0.019	34.527	-0.287	-0.287	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.020	-0.014	34.811	0.254	0.254	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.002	0.010	35.062	-0.267	-0.267	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.008	-0.002	35.147	0.194	0.194	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.863	0.923	36.767	7.035	7.035	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.028	-0.027	38.643	-0.137	-0.137	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.048	0.038	33.931	-0.141	-0.141	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.040	0.013	32.170	-0.077	-0.077	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.016	-0.030	25.313	0.070	0.070	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.024	0.010	26.483	-0.174	-0.174	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.050	0.049	23.352	-0.328	-0.328	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.036	-0.024	17.948	0.269	0.269	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.047	0.020	22.128	0.232	0.232	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.012	-0.023	20.350	0.331	0.331	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.071	-0.057	19.939	0.092	0.092	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.007	-0.034	21.504	0.228	0.228	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.007	0.009	22.569	0.295	0.295	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.029	-0.006	16.884	0.041	0.041	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.096	-0.019	21.400	0.208	0.208	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.042	0.017	24.159	0.310	0.310	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.013	0.006	21.529	0.203	0.203	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.895	-0.964	18.572	-15.478	-15.478	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.958	-0.972	22.589	-10.447	-10.447	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.007	0.010	25.166	0.414	0.414	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.074	-0.033	26.546	0.403	0.403	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.014	0.003	26.074	-0.522	-0.522	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.031	0.017	25.851	0.421	0.421	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.018	-0.020	25.941	-0.403	-0.403	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.038	-0.018	26.673	0.197	0.197	0.000	0.000	0.000	0.000
148	A	148	MET	0	0.002	0.010	27.784	-0.165	-0.165	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.017	0.011	28.355	0.231	0.231	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.006	0.013	31.001	-0.287	-0.287	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.035	-0.037	30.835	-0.370	-0.370	0.000	0.000	0.000	0.000
152	A	152	ARG	1	1.008	1.002	31.444	9.818	9.818	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.007	0.024	34.355	-0.240	-0.240	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.076	-0.062	30.442	-0.127	-0.127	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.017	-0.007	31.857	-0.099	-0.099	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.035	0.013	34.710	0.274	0.274	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.004	0.005	37.237	-0.156	-0.156	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.035	-0.006	38.056	0.038	0.038	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.014	0.014	40.172	0.173	0.173	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.023	0.034	42.102	0.199	0.199	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.037	-0.015	41.427	-0.232	-0.232	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.857	-0.918	41.138	-7.330	-7.330	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.731	0.877	35.578	8.833	8.833	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.004	-0.002	38.621	0.134	0.134	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.032	0.024	35.920	0.039	0.039	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.094	0.054	33.784	-0.089	-0.089	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.079	-0.051	28.062	-0.133	-0.133	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.044	-0.015	29.005	-0.471	-0.471	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.047	0.036	25.435	0.038	0.038	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.003	-0.003	26.316	0.404	0.404	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.021	-0.009	23.081	-0.551	-0.551	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.004	-0.003	23.426	0.553	0.553	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.025	-0.016	21.112	-0.675	-0.675	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.026	0.015	21.656	0.675	0.675	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.001	0.029	21.232	-0.782	-0.782	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.003	-0.023	18.103	0.398	0.398	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.869	0.920	20.425	12.717	12.717	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.889	-0.937	15.300	-16.701	-16.701	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.841	0.917	8.752	27.266	27.266	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.005	0.013	15.393	0.211	0.211	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.000	0.016	16.580	-0.985	-0.985	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.047	-0.042	16.673	0.225	0.225	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.017	-0.003	18.195	-0.777	-0.777	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.819	-0.938	19.192	-14.246	-14.246	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.043	-0.006	20.383	-0.647	-0.647	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.003	0.003	23.054	0.436	0.436	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.006	-0.009	25.843	0.033	0.033	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.008	-0.013	28.023	0.379	0.379	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.035	-0.012	25.855	-0.428	-0.428	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.040	-0.024	23.481	-0.798	-0.798	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.059	0.035	22.328	0.576	0.576	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.040	0.012	25.022	-0.309	-0.309	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.017	0.005	24.417	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.883	0.944	19.603	15.126	15.126	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.074	-0.037	22.173	-0.384	-0.384	0.000	0.000	0.000	0.000
196	A	196	GLU	-2	-1.798	-1.877	20.832	-28.121	-28.121	0.000	0.000	0.000	0.000
197	A	209	TRP	1	0.895	0.927	22.823	13.467	13.467	0.000	0.000	0.000	0.000
198	A	210	ALA	0	0.070	0.019	24.638	-0.346	-0.346	0.000	0.000	0.000	0.000
199	A	211	ILE	0	-0.086	0.007	27.381	0.322	0.322	0.000	0.000	0.000	0.000
200	A	212	ASN	0	0.064	0.013	30.295	0.072	0.072	0.000	0.000	0.000	0.000
201	A	213	ARG	1	0.786	0.911	33.210	8.507	8.507	0.000	0.000	0.000	0.000
202	A	214	GLU	-1	-0.871	-0.899	36.147	-8.547	-8.547	0.000	0.000	0.000	0.000
203	A	215	GLY	0	0.031	0.009	37.994	0.078	0.078	0.000	0.000	0.000	0.000
204	A	216	ASN	0	-0.043	-0.011	41.363	0.154	0.154	0.000	0.000	0.000	0.000
205	A	217	ILE	0	-0.008	-0.020	38.086	-0.110	-0.110	0.000	0.000	0.000	0.000
206	A	218	THR	0	-0.032	-0.037	37.784	0.029	0.029	0.000	0.000	0.000	0.000
207	A	219	THR	0	-0.020	-0.031	33.008	-0.225	-0.225	0.000	0.000	0.000	0.000
208	A	220	LYS	0	-0.018	0.021	33.296	-0.191	-0.191	0.000	0.000	0.000	0.000
209	A	221	VAL	0	0.015	-0.007	28.082	-0.321	-0.321	0.000	0.000	0.000	0.000
210	A	222	GLU	-1	-0.879	-0.931	30.439	-9.620	-9.620	0.000	0.000	0.000	0.000
211	A	223	GLU	0	0.044	0.008	32.248	0.013	0.013	0.000	0.000	0.000	0.000
212	A	224	VAL	0	-0.008	0.013	30.378	0.164	0.164	0.000	0.000	0.000	0.000
213	A	225	PHE	0	-0.038	-0.015	32.318	0.073	0.073	0.000	0.000	0.000	0.000
214	A	226	ASN	0	0.001	-0.007	34.140	0.300	0.300	0.000	0.000	0.000	0.000
215	A	227	GLY	0	0.046	0.019	37.689	0.126	0.126	0.000	0.000	0.000	0.000
216	A	228	GLY	0	0.057	0.052	36.515	0.099	0.099	0.000	0.000	0.000	0.000
217	A	229	ALA	0	-0.062	-0.034	34.858	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	230	LEU	0	0.028	-0.016	29.113	-0.208	-0.208	0.000	0.000	0.000	0.000
219	A	231	LEU	0	0.018	0.006	31.649	0.320	0.320	0.000	0.000	0.000	0.000
220	A	232	PRO	0	0.013	0.016	31.202	-0.478	-0.478	0.000	0.000	0.000	0.000
221	A	233	LEU	0	0.009	-0.010	26.832	-0.098	-0.098	0.000	0.000	0.000	0.000
222	A	234	GLY	0	0.028	0.013	30.151	0.273	0.273	0.000	0.000	0.000	0.000
223	A	235	GLY	0	-0.035	-0.024	32.050	0.146	0.146	0.000	0.000	0.000	0.000
224	A	236	PHE	0	0.012	-0.016	33.116	0.147	0.147	0.000	0.000	0.000	0.000
225	A	237	GLY	0	0.046	0.021	36.501	0.215	0.215	0.000	0.000	0.000	0.000
226	A	238	GLU	-1	-0.933	-0.972	37.996	-7.613	-7.613	0.000	0.000	0.000	0.000
227	A	239	LEU	0	-0.011	-0.007	38.556	-0.126	-0.126	0.000	0.000	0.000	0.000
228	A	240	LEU	0	0.008	0.006	33.148	-0.073	-0.073	0.000	0.000	0.000	0.000
229	A	241	GLY	0	-0.010	-0.005	33.685	-0.300	-0.300	0.000	0.000	0.000	0.000
230	A	242	GLY	0	0.023	0.035	34.286	-0.137	-0.137	0.000	0.000	0.000	0.000
231	A	243	HIS	0	0.071	0.014	35.343	-0.229	-0.229	0.000	0.000	0.000	0.000
232	A	244	LYS	1	0.943	0.972	34.056	9.020	9.020	0.000	0.000	0.000	0.000
233	A	245	GLY	0	0.044	0.028	32.287	-0.068	-0.068	0.000	0.000	0.000	0.000
234	A	246	TYR	0	-0.011	-0.008	32.997	-0.055	-0.055	0.000	0.000	0.000	0.000
235	A	247	GLY	0	0.039	0.014	36.233	0.067	0.067	0.000	0.000	0.000	0.000
236	A	248	LEU	0	-0.006	-0.007	30.463	0.032	0.032	0.000	0.000	0.000	0.000
237	A	249	SER	0	0.009	0.002	33.222	0.055	0.055	0.000	0.000	0.000	0.000
238	A	250	LEU	0	0.029	0.009	34.078	0.075	0.075	0.000	0.000	0.000	0.000
239	A	251	MET	0	-0.013	0.004	32.458	0.166	0.166	0.000	0.000	0.000	0.000
240	A	252	VAL	0	0.005	0.005	31.183	0.110	0.110	0.000	0.000	0.000	0.000
241	A	253	ASP	-1	-0.692	-0.818	34.361	-8.509	-8.509	0.000	0.000	0.000	0.000
242	A	254	ILE	0	-0.045	-0.013	37.365	0.182	0.182	0.000	0.000	0.000	0.000
243	A	255	LEU	0	0.007	-0.004	34.963	0.157	0.157	0.000	0.000	0.000	0.000
244	A	256	SER	0	-0.032	-0.018	34.327	-0.088	-0.088	0.000	0.000	0.000	0.000
245	A	257	GLY	0	0.036	0.016	36.659	0.099	0.099	0.000	0.000	0.000	0.000
246	A	258	ILE	0	-0.061	-0.028	39.446	0.188	0.188	0.000	0.000	0.000	0.000
247	A	259	LEU	0	-0.020	0.000	39.871	0.173	0.173	0.000	0.000	0.000	0.000
248	A	260	SER	0	-0.005	-0.027	39.751	0.155	0.155	0.000	0.000	0.000	0.000
249	A	261	GLY	0	0.001	-0.003	42.069	0.116	0.116	0.000	0.000	0.000	0.000
250	A	262	GLY	0	0.010	-0.008	41.252	0.054	0.054	0.000	0.000	0.000	0.000
251	A	263	THR	0	-0.054	-0.036	40.300	0.207	0.207	0.000	0.000	0.000	0.000
252	A	264	TRP	0	0.054	0.018	39.360	-0.268	-0.268	0.000	0.000	0.000	0.000
253	A	265	SER	0	0.012	-0.056	36.283	-0.019	-0.019	0.000	0.000	0.000	0.000
254	A	266	LYS	1	0.906	0.976	37.820	7.062	7.062	0.000	0.000	0.000	0.000
255	A	267	TYR	0	-0.040	-0.025	40.581	0.118	0.118	0.000	0.000	0.000	0.000
256	A	268	VAL	0	-0.027	0.022	35.077	0.036	0.036	0.000	0.000	0.000	0.000
257	A	269	LYS	1	0.856	0.918	37.653	7.358	7.358	0.000	0.000	0.000	0.000
258	A	270	ASN	0	-0.047	-0.050	34.674	-0.208	-0.208	0.000	0.000	0.000	0.000
259	A	271	THR	0	0.019	0.012	31.429	0.005	0.005	0.000	0.000	0.000	0.000
260	A	272	SER	0	0.043	0.037	34.335	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	273	GLU	-1	-0.897	-0.915	36.477	-7.362	-7.362	0.000	0.000	0.000	0.000
262	A	274	LYS	1	0.972	1.003	39.034	7.112	7.112	0.000	0.000	0.000	0.000
263	A	275	GLY	0	0.024	0.014	41.302	0.121	0.121	0.000	0.000	0.000	0.000
264	A	276	SER	0	-0.055	-0.048	36.549	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	277	ASN	0	0.019	0.004	38.250	-0.178	-0.178	0.000	0.000	0.000	0.000
266	A	278	VAL	0	0.014	0.020	32.016	-0.029	-0.029	0.000	0.000	0.000	0.000
267	A	279	CYS	0	-0.073	0.006	35.462	0.159	0.159	0.000	0.000	0.000	0.000
268	A	280	HIS	1	0.815	0.879	31.681	9.504	9.504	0.000	0.000	0.000	0.000
269	A	281	PHE	0	0.067	0.037	32.077	0.307	0.307	0.000	0.000	0.000	0.000
270	A	282	PHE	0	0.005	0.002	28.850	-0.461	-0.461	0.000	0.000	0.000	0.000
271	A	283	MET	0	0.002	0.008	30.839	0.398	0.398	0.000	0.000	0.000	0.000
272	A	284	VAL	0	-0.005	-0.003	29.508	-0.420	-0.420	0.000	0.000	0.000	0.000
273	A	285	ILE	0	-0.002	0.004	30.834	0.375	0.375	0.000	0.000	0.000	0.000
274	A	286	ASP	-1	-0.774	-0.888	30.895	-9.550	-9.550	0.000	0.000	0.000	0.000
275	A	287	ILE	0	-0.037	-0.013	27.351	0.190	0.190	0.000	0.000	0.000	0.000
276	A	288	GLU	-1	-0.790	-0.881	31.736	-8.933	-8.933	0.000	0.000	0.000	0.000
277	A	289	HIS	1	0.768	0.877	34.070	8.473	8.473	0.000	0.000	0.000	0.000
278	A	290	PHE	0	-0.099	-0.039	34.705	0.252	0.252	0.000	0.000	0.000	0.000
279	A	291	ILE	0	-0.013	-0.013	31.330	0.154	0.154	0.000	0.000	0.000	0.000
280	A	292	PRO	0	0.074	0.045	33.275	-0.203	-0.203	0.000	0.000	0.000	0.000
281	A	293	LEU	0	-0.003	-0.005	26.466	-0.324	-0.324	0.000	0.000	0.000	0.000
282	A	294	GLU	-1	-0.848	-0.926	26.403	-11.771	-11.771	0.000	0.000	0.000	0.000
283	A	295	GLU	-1	-0.908	-0.951	27.868	-9.152	-9.152	0.000	0.000	0.000	0.000
284	A	296	PHE	0	0.000	-0.004	25.086	-0.183	-0.183	0.000	0.000	0.000	0.000
285	A	297	LYS	1	0.838	0.909	23.534	11.689	11.689	0.000	0.000	0.000	0.000
286	A	298	GLU	-1	-0.815	-0.886	23.934	-12.198	-12.198	0.000	0.000	0.000	0.000
287	A	299	LYS	1	0.895	0.939	25.400	9.730	9.730	0.000	0.000	0.000	0.000
288	A	300	ILE	0	-0.019	0.001	22.429	-0.190	-0.190	0.000	0.000	0.000	0.000
289	A	301	SER	0	0.043	0.003	19.768	-0.322	-0.322	0.000	0.000	0.000	0.000
290	A	302	GLN	0	-0.018	0.001	21.592	-0.026	-0.026	0.000	0.000	0.000	0.000
291	A	303	MET	0	0.029	0.023	23.763	-0.062	-0.062	0.000	0.000	0.000	0.000
292	A	304	ILE	0	-0.047	-0.033	17.942	-0.341	-0.341	0.000	0.000	0.000	0.000
293	A	305	GLU	-1	-0.864	-0.908	18.013	-16.666	-16.666	0.000	0.000	0.000	0.000
294	A	306	GLU	-1	-0.915	-0.958	20.443	-11.263	-11.263	0.000	0.000	0.000	0.000
295	A	307	ILE	0	-0.034	-0.018	20.537	0.013	0.013	0.000	0.000	0.000	0.000
296	A	308	LYS	1	0.799	0.894	13.436	19.623	19.623	0.000	0.000	0.000	0.000
297	A	309	SER	0	0.006	-0.036	18.953	-0.528	-0.528	0.000	0.000	0.000	0.000
298	A	310	SER	0	-0.090	-0.031	20.892	0.501	0.501	0.000	0.000	0.000	0.000
299	A	311	ARG	1	0.947	0.952	22.021	10.306	10.306	0.000	0.000	0.000	0.000
300	A	312	LYS	1	0.873	0.953	17.583	15.656	15.656	0.000	0.000	0.000	0.000
301	A	313	HIS	0	0.004	0.007	21.514	0.255	0.255	0.000	0.000	0.000	0.000
302	A	314	PRO	0	0.021	-0.001	21.200	-0.605	-0.605	0.000	0.000	0.000	0.000
303	A	315	GLU	-1	-0.905	-0.946	21.007	-13.990	-13.990	0.000	0.000	0.000	0.000
304	A	316	PHE	0	-0.129	-0.067	17.644	-0.788	-0.788	0.000	0.000	0.000	0.000
305	A	317	GLU	-1	-0.869	-0.934	11.895	-22.906	-22.906	0.000	0.000	0.000	0.000
306	A	318	ARG	1	0.864	0.915	8.219	27.958	27.958	0.000	0.000	0.000	0.000
307	A	319	ILE	0	-0.018	0.014	14.824	0.003	0.003	0.000	0.000	0.000	0.000
308	A	320	TRP	0	-0.040	-0.039	8.376	-1.337	-1.337	0.000	0.000	0.000	0.000
309	A	321	ILE	0	0.069	0.042	14.799	1.064	1.064	0.000	0.000	0.000	0.000
310	A	322	HIS	0	-0.003	-0.013	15.153	-1.437	-1.437	0.000	0.000	0.000	0.000
311	A	323	GLY	0	0.095	0.061	14.958	0.354	0.354	0.000	0.000	0.000	0.000
312	A	324	GLU	-1	-0.760	-0.848	10.447	-24.001	-24.001	0.000	0.000	0.000	0.000
313	A	325	LYS	1	0.962	0.978	9.391	20.173	20.173	0.000	0.000	0.000	0.000
314	A	326	GLY	0	0.001	0.010	9.001	-2.615	-2.615	0.000	0.000	0.000	0.000
315	A	327	PHE	0	0.105	0.023	9.918	-1.577	-1.577	0.000	0.000	0.000	0.000
316	A	328	LEU	0	-0.021	-0.005	5.303	-1.267	-1.267	0.000	0.000	0.000	0.000
318	A	330	MET	0	0.035	0.025	6.517	-1.560	-1.560	0.000	0.000	0.000	0.000
322	A	334	LEU	0	-0.030	-0.013	5.920	2.988	2.988	0.000	0.000	0.000	0.000
326	A	338	ILE	0	0.011	-0.016	7.249	-3.416	-3.416	0.000	0.000	0.000	0.000
327	A	339	PRO	0	-0.056	-0.002	8.315	1.481	1.481	0.000	0.000	0.000	0.000
328	A	340	ILE	0	-0.003	-0.008	11.200	0.674	0.674	0.000	0.000	0.000	0.000
329	A	341	TYR	0	0.126	0.054	14.962	0.409	0.409	0.000	0.000	0.000	0.000
330	A	342	ARG	1	0.862	0.901	17.295	14.622	14.622	0.000	0.000	0.000	0.000
331	A	343	LYS	1	0.959	0.987	19.905	13.099	13.099	0.000	0.000	0.000	0.000
332	A	344	VAL	0	0.016	0.016	19.394	0.558	0.558	0.000	0.000	0.000	0.000
333	A	345	LEU	0	0.012	0.004	18.047	0.375	0.375	0.000	0.000	0.000	0.000
334	A	346	GLU	-1	-0.831	-0.901	20.677	-12.285	-12.285	0.000	0.000	0.000	0.000
335	A	347	GLU	-1	-0.831	-0.894	24.285	-11.681	-11.681	0.000	0.000	0.000	0.000
336	A	348	LEU	0	-0.036	-0.028	19.845	0.462	0.462	0.000	0.000	0.000	0.000
337	A	349	ASN	0	0.015	-0.011	22.082	0.664	0.664	0.000	0.000	0.000	0.000
338	A	350	GLU	-1	-0.947	-0.966	25.432	-9.516	-9.516	0.000	0.000	0.000	0.000
339	A	351	ILE	0	-0.046	-0.024	25.700	0.389	0.389	0.000	0.000	0.000	0.000
340	A	352	ALA	0	0.003	0.005	25.879	0.303	0.303	0.000	0.000	0.000	0.000
341	A	353	LYS	1	0.957	0.991	27.946	10.817	10.817	0.000	0.000	0.000	0.000
342	A	354	ARG	1	0.859	0.926	31.159	9.440	9.440	0.000	0.000	0.000	0.000
343	A	355	VAL	0	-0.023	-0.012	29.876	0.284	0.284	0.000	0.000	0.000	0.000
344	A	356	GLY	0	0.009	0.018	32.233	0.228	0.228	0.000	0.000	0.000	0.000
345	A	357	VAL	0	-0.085	-0.055	27.279	0.117	0.117	0.000	0.000	0.000	0.000
346	A	358	GLU	-1	-0.874	-0.927	22.943	-12.295	-12.295	0.000	0.000	0.000	0.000
347	A	359	GLY	0	0.018	-0.002	24.232	-0.127	-0.127	0.000	0.000	0.000	0.000
348	A	360	LEU	-1	-0.906	-0.944	18.189	-14.839	-14.839	0.000	0.000	0.000	0.000

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