FMO DATABASE

FMODB ID: VN321

Calculation Name: 6DRS-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nadp nicotinamide-adenine-dinucleotide phosphate | 3-{[(3r)-7,9-diamino-3-methyl-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]oxy}benzonitrile | sulfate ion

Ligand 3-letter code: NAP | H8A | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6DRS

Chain ID: A

ChEMBL ID:

UniProt ID: B8NBN5

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	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2943359.432115
FMO2-HF: Nuclear repulsion	2850088.859963
FMO2-HF: Total energy	-93270.572152
FMO2-MP2: Total energy	-93542.238546

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:3:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
-124.949	-123.101	-0.01	-0.799	-1.039	-0.004

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.788 / q_NPA : 0.866

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	5	ASN	0	-0.033	0.001	3.832	3.650	5.498	-0.010	-0.799	-1.039	-0.004
4	A	6	PRO	0	0.073	0.023	5.728	1.696	1.696	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.017	0.018	8.332	1.985	1.985	0.000	0.000	0.000	0.000
6	A	8	THR	0	0.015	0.012	11.629	0.593	0.593	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.011	-0.002	14.548	1.042	1.042	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.023	-0.005	18.025	0.072	0.072	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.016	0.005	20.746	0.422	0.422	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.024	0.027	24.181	0.009	0.009	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.010	-0.012	26.487	0.192	0.192	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.033	-0.034	29.345	0.257	0.257	0.000	0.000	0.000	0.000
13	A	15	PRO	0	-0.005	0.010	32.490	-0.063	-0.063	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.015	-0.024	33.554	0.291	0.291	0.000	0.000	0.000	0.000
15	A	17	PRO	0	-0.011	-0.008	35.945	-0.110	-0.110	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.035	-0.019	36.786	0.213	0.213	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.917	0.955	39.096	7.399	7.399	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.948	-0.986	37.325	-7.839	-7.839	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.841	0.912	30.742	9.780	9.780	0.000	0.000	0.000	0.000
20	A	22	THR	0	-0.020	0.005	32.359	0.339	0.339	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.008	0.017	31.626	-0.330	-0.330	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.043	0.018	26.556	0.137	0.137	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.008	0.003	30.196	-0.161	-0.161	0.000	0.000	0.000	0.000
24	A	26	ILE	0	-0.003	-0.035	27.557	-0.158	-0.158	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.015	-0.017	31.046	-0.075	-0.075	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.032	0.021	33.829	0.100	0.100	0.000	0.000	0.000	0.000
27	A	29	ASN	0	-0.006	0.000	37.580	0.082	0.082	0.000	0.000	0.000	0.000
28	A	30	GLY	0	-0.033	-0.009	35.575	0.060	0.060	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.081	-0.042	35.458	-0.123	-0.123	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.035	0.007	30.928	-0.121	-0.121	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.004	0.009	33.819	0.242	0.242	0.000	0.000	0.000	0.000
32	A	34	TRP	0	0.000	0.008	31.001	0.312	0.312	0.000	0.000	0.000	0.000
33	A	35	PRO	0	0.030	0.004	37.782	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.919	0.952	34.749	8.500	8.500	0.000	0.000	0.000	0.000
35	A	37	ILE	0	0.081	0.055	33.402	0.164	0.164	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.925	0.949	33.959	7.586	7.586	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.047	0.035	32.051	-0.242	-0.242	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.779	-0.875	28.365	-11.037	-11.037	0.000	0.000	0.000	0.000
39	A	41	MET	0	0.001	0.001	28.760	-0.306	-0.306	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.087	-0.045	29.603	-0.225	-0.225	0.000	0.000	0.000	0.000
41	A	43	PHE	0	0.052	0.032	22.438	-0.142	-0.142	0.000	0.000	0.000	0.000
42	A	44	PHE	0	0.078	0.039	24.072	-0.391	-0.391	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.047	-0.009	24.647	-0.417	-0.417	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.807	0.886	25.208	10.911	10.911	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.010	0.017	19.727	-0.379	-0.379	0.000	0.000	0.000	0.000
46	A	48	THR	0	0.006	-0.004	20.205	-0.517	-0.517	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.109	-0.073	21.130	-0.289	-0.289	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.825	0.897	19.723	13.795	13.795	0.000	0.000	0.000	0.000
49	A	51	PRO	0	-0.007	0.017	18.353	-0.597	-0.597	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.004	0.024	13.357	0.502	0.502	0.000	0.000	0.000	0.000
51	A	53	ARG	0	-0.042	-0.025	12.188	-1.624	-1.624	0.000	0.000	0.000	0.000
52	A	54	PRO	0	-0.005	-0.011	16.646	0.449	0.449	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.054	0.041	18.479	-0.664	-0.664	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.060	-0.026	15.233	-0.471	-0.471	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.035	-0.030	18.549	1.230	1.230	0.000	0.000	0.000	0.000
56	A	58	ASN	0	0.035	0.013	17.954	-1.366	-1.366	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.012	0.008	17.705	1.006	1.006	0.000	0.000	0.000	0.000
58	A	60	MET	0	-0.041	-0.001	18.879	-0.150	-0.150	0.000	0.000	0.000	0.000
59	A	61	ILE	0	0.032	0.023	17.440	0.749	0.749	0.000	0.000	0.000	0.000
60	A	62	MET	0	-0.019	0.001	21.301	0.360	0.360	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.037	0.023	24.527	0.059	0.059	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.870	0.916	27.177	9.607	9.607	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.863	0.909	30.464	9.808	9.808	0.000	0.000	0.000	0.000
64	A	66	THR	0	0.047	0.042	27.415	0.270	0.270	0.000	0.000	0.000	0.000
65	A	67	TYR	0	0.003	-0.024	29.164	0.082	0.082	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.819	-0.899	30.578	-8.979	-8.979	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.027	-0.007	31.975	0.252	0.252	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.006	0.018	30.419	0.168	0.168	0.000	0.000	0.000	0.000
69	A	71	PRO	0	0.032	0.009	33.760	0.142	0.142	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.975	0.985	36.169	7.734	7.734	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.026	-0.006	37.601	-0.092	-0.092	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.011	-0.017	34.180	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.785	0.909	31.927	8.798	8.798	0.000	0.000	0.000	0.000
74	A	76	PRO	0	0.037	0.006	29.459	0.268	0.268	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.012	0.000	27.484	0.288	0.288	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.006	-0.007	27.845	-0.284	-0.284	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.940	0.962	26.421	10.544	10.544	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.916	0.958	22.368	11.972	11.972	0.000	0.000	0.000	0.000
79	A	81	ILE	0	0.014	0.017	20.136	0.771	0.771	0.000	0.000	0.000	0.000
80	A	82	ASN	0	-0.064	-0.044	22.698	-0.123	-0.123	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.086	0.033	20.804	0.329	0.329	0.000	0.000	0.000	0.000
82	A	84	ILE	0	-0.030	-0.015	23.999	0.048	0.048	0.000	0.000	0.000	0.000
83	A	85	VAL	0	0.051	0.033	22.929	0.156	0.156	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.062	-0.056	26.059	0.590	0.590	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.960	0.972	28.167	10.530	10.530	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.826	-0.892	31.084	-8.820	-8.820	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.065	0.029	28.616	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.842	-0.902	31.588	-9.532	-9.532	0.000	0.000	0.000	0.000
89	A	91	GLY	0	-0.027	-0.017	34.806	0.229	0.229	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.045	-0.023	31.870	0.087	0.087	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.032	-0.007	31.547	-0.121	-0.121	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.836	0.918	33.206	8.525	8.525	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.848	0.902	35.318	8.998	8.998	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.023	0.013	30.200	0.071	0.071	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.020	0.012	33.566	-0.083	-0.083	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.999	-0.995	34.427	-7.807	-7.807	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.732	-0.839	35.175	-8.907	-8.907	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.006	0.006	30.402	0.022	0.022	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.933	0.977	34.063	7.962	7.962	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.841	-0.906	36.948	-7.704	-7.704	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.831	0.915	32.279	9.727	9.727	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.869	0.911	29.004	10.564	10.564	0.000	0.000	0.000	0.000
103	A	105	ALA	0	-0.001	0.013	35.720	0.071	0.071	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.852	0.908	37.906	8.076	8.076	0.000	0.000	0.000	0.000
105	A	107	MET	0	-0.024	0.000	30.900	-0.058	-0.058	0.000	0.000	0.000	0.000
106	A	108	ALA	0	0.008	0.017	36.450	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.001	0.001	38.276	0.119	0.119	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.006	-0.003	37.676	0.120	0.120	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.021	0.012	36.098	0.055	0.055	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.015	0.000	38.036	0.068	0.068	0.000	0.000	0.000	0.000
111	A	113	ALA	0	-0.017	-0.011	41.521	0.154	0.154	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.052	0.029	38.920	0.132	0.132	0.000	0.000	0.000	0.000
113	A	115	THR	0	-0.051	-0.034	39.461	0.013	0.013	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.079	-0.039	41.461	0.156	0.156	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.038	-0.010	43.707	0.171	0.171	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.017	-0.002	43.634	0.025	0.025	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.943	-0.974	38.875	-8.033	-8.033	0.000	0.000	0.000	0.000
118	A	120	ASN	0	-0.055	-0.029	35.981	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.944	0.972	34.289	8.739	8.739	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.954	-0.979	29.419	-10.213	-10.213	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.945	-0.974	23.817	-12.880	-12.880	0.000	0.000	0.000	0.000
122	A	124	GLY	0	-0.006	-0.011	25.498	-0.065	-0.065	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.000	0.024	22.206	0.121	0.121	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.007	-0.010	23.949	0.749	0.749	0.000	0.000	0.000	0.000
125	A	127	THR	0	-0.023	-0.028	25.329	-0.252	-0.252	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.815	-0.907	25.235	-11.881	-11.881	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.029	-0.010	26.988	-0.080	-0.080	0.000	0.000	0.000	0.000
128	A	130	ILE	0	0.010	0.025	21.967	0.338	0.338	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.029	-0.017	26.649	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.042	0.001	23.262	0.082	0.082	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.019	-0.024	25.231	0.093	0.093	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.007	-0.004	23.016	0.348	0.348	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.019	0.001	17.565	0.044	0.044	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.878	-0.936	15.834	-17.743	-17.743	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.051	0.032	17.385	-0.539	-0.539	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.038	-0.027	19.758	-0.130	-0.130	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.014	-0.001	13.629	0.245	0.245	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.853	-0.929	15.726	-18.262	-18.262	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.867	-0.914	16.704	-14.337	-14.337	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.094	-0.063	16.173	0.628	0.628	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.895	-0.944	12.271	-25.390	-25.390	0.000	0.000	0.000	0.000
142	A	144	GLU	-1	-0.913	-0.955	15.033	-16.864	-16.864	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.787	0.885	17.580	13.323	13.323	0.000	0.000	0.000	0.000
144	A	146	PHE	0	-0.028	-0.034	17.943	1.025	1.025	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.884	0.957	14.744	17.988	17.988	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.029	0.012	13.382	-0.800	-0.800	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.026	0.026	14.381	0.048	0.048	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.041	-0.021	13.611	1.307	1.307	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.005	0.001	14.255	-0.981	-0.981	0.000	0.000	0.000	0.000
150	A	152	SER	0	0.018	-0.002	13.642	-1.507	-1.507	0.000	0.000	0.000	0.000
151	A	153	VAL	0	0.017	0.010	13.455	1.784	1.784	0.000	0.000	0.000	0.000
152	A	154	PHE	0	0.034	0.009	14.719	-0.427	-0.427	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.004	0.002	16.701	0.708	0.708	0.000	0.000	0.000	0.000
154	A	156	ILE	0	-0.009	-0.031	19.205	0.254	0.254	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.033	0.041	22.557	0.591	0.591	0.000	0.000	0.000	0.000
156	A	158	GLY	0	-0.002	-0.022	24.406	0.058	0.058	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.065	0.020	25.580	-0.432	-0.432	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.858	-0.924	25.734	-10.625	-10.625	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.004	0.015	21.802	-0.280	-0.280	0.000	0.000	0.000	0.000
160	A	162	TYR	0	0.009	-0.017	21.198	-0.333	-0.333	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.016	0.005	20.922	-0.560	-0.560	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.042	-0.037	20.073	-0.202	-0.202	0.000	0.000	0.000	0.000
163	A	165	ALA	0	-0.005	-0.017	17.141	-0.598	-0.598	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.028	-0.007	16.491	-0.926	-0.926	0.000	0.000	0.000	0.000
165	A	167	GLY	0	-0.015	0.014	18.167	-0.121	-0.121	0.000	0.000	0.000	0.000
166	A	168	LEU	0	0.014	0.014	12.423	0.200	0.200	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.017	0.014	13.721	0.184	0.184	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.040	-0.054	10.008	0.793	0.793	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.942	-0.955	7.946	-29.210	-29.210	0.000	0.000	0.000	0.000
170	A	172	ARG	0	0.024	0.029	6.992	0.276	0.276	0.000	0.000	0.000	0.000
171	A	173	PRO	0	-0.052	-0.022	6.137	4.019	4.019	0.000	0.000	0.000	0.000
172	A	174	VAL	0	0.001	0.000	8.992	0.194	0.194	0.000	0.000	0.000	0.000
173	A	175	ARG	0	-0.013	-0.006	10.721	0.168	0.168	0.000	0.000	0.000	0.000
174	A	176	ILE	0	-0.049	-0.026	13.961	0.670	0.670	0.000	0.000	0.000	0.000
175	A	177	VAL	0	0.015	0.009	17.242	0.234	0.234	0.000	0.000	0.000	0.000
176	A	178	MET	0	-0.007	-0.012	19.649	0.389	0.389	0.000	0.000	0.000	0.000
177	A	179	THR	0	-0.040	-0.036	23.276	0.046	0.046	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.018	-0.005	26.714	-0.071	-0.071	0.000	0.000	0.000	0.000
179	A	181	VAL	0	0.030	0.003	29.322	0.202	0.202	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.777	-0.869	32.812	-8.660	-8.660	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.856	0.948	36.076	7.684	7.684	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.824	0.904	39.796	7.469	7.469	0.000	0.000	0.000	0.000
183	A	185	GLY	0	-0.009	-0.005	41.966	0.004	0.004	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.034	-0.021	44.452	0.029	0.029	0.000	0.000	0.000	0.000
185	A	187	ASP	-1	-0.910	-0.957	48.016	-5.993	-5.993	0.000	0.000	0.000	0.000
186	A	188	GLY	0	-0.054	-0.026	47.121	0.038	0.038	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.895	-0.936	45.537	-6.919	-6.919	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.815	0.903	37.886	8.032	8.032	0.000	0.000	0.000	0.000
189	A	191	ALA	0	0.014	0.014	42.432	-0.051	-0.051	0.000	0.000	0.000	0.000
190	A	192	VAL	0	0.051	0.023	38.456	-0.165	-0.165	0.000	0.000	0.000	0.000
191	A	193	PHE	0	-0.036	-0.036	37.271	0.221	0.221	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.883	-0.927	38.866	-7.390	-7.390	0.000	0.000	0.000	0.000
193	A	195	CYS	0	-0.063	-0.035	35.188	-0.267	-0.267	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.804	-0.877	36.271	-8.431	-8.431	0.000	0.000	0.000	0.000
195	A	197	THR	0	-0.093	-0.050	30.712	-0.214	-0.214	0.000	0.000	0.000	0.000
196	A	198	PHE	0	0.018	-0.009	30.831	0.050	0.050	0.000	0.000	0.000	0.000
197	A	199	PHE	0	0.001	-0.009	21.058	-0.171	-0.171	0.000	0.000	0.000	0.000
198	A	200	PRO	0	-0.059	-0.035	23.916	0.270	0.270	0.000	0.000	0.000	0.000
199	A	201	ILE	0	0.008	0.031	20.925	0.106	0.106	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.745	-0.866	25.403	-10.370	-10.370	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.788	-0.919	26.668	-9.993	-9.993	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.936	-0.948	22.015	-13.245	-13.245	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.007	0.003	20.747	-0.427	-0.427	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.044	-0.026	23.694	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	207	MET	0	-0.075	-0.032	26.586	0.336	0.336	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.879	-0.923	21.967	-13.089	-13.089	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.897	0.948	22.538	11.189	11.189	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.028	0.015	18.591	0.145	0.145	0.000	0.000	0.000	0.000
209	A	211	TRP	0	-0.047	-0.045	16.110	-1.272	-1.272	0.000	0.000	0.000	0.000
210	A	212	ARG	1	0.777	0.868	15.197	17.856	17.856	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.924	0.953	18.201	11.357	11.357	0.000	0.000	0.000	0.000
212	A	214	VAL	0	-0.054	-0.013	15.472	0.138	0.138	0.000	0.000	0.000	0.000
213	A	215	SER	0	-0.062	-0.071	18.819	0.926	0.926	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.022	-0.004	20.185	-0.402	-0.402	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.940	-0.947	18.796	-14.230	-14.230	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.678	-0.797	15.743	-17.225	-17.225	0.000	0.000	0.000	0.000
217	A	219	VAL	0	-0.005	-0.003	16.329	-0.643	-0.643	0.000	0.000	0.000	0.000
218	A	220	THR	0	-0.036	-0.036	18.422	0.027	0.027	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.974	-0.985	14.365	-19.167	-19.167	0.000	0.000	0.000	0.000
220	A	222	TRP	0	-0.044	-0.012	12.984	-0.374	-0.374	0.000	0.000	0.000	0.000
221	A	223	VAL	0	-0.046	-0.022	15.214	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	224	GLY	0	0.037	0.022	18.436	0.501	0.501	0.000	0.000	0.000	0.000
223	A	225	GLU	-1	-0.827	-0.887	19.642	-11.380	-11.380	0.000	0.000	0.000	0.000
224	A	226	PRO	0	0.010	-0.008	22.607	-0.246	-0.246	0.000	0.000	0.000	0.000
225	A	227	VAL	0	-0.023	-0.001	22.765	0.506	0.506	0.000	0.000	0.000	0.000
226	A	228	SER	0	-0.012	-0.029	24.300	-0.283	-0.283	0.000	0.000	0.000	0.000
227	A	229	GLY	0	0.045	0.030	26.699	-0.097	-0.097	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.899	-0.936	27.157	-9.679	-9.679	0.000	0.000	0.000	0.000
229	A	231	TRP	0	-0.073	-0.037	30.821	-0.072	-0.072	0.000	0.000	0.000	0.000
230	A	232	LYS	1	0.889	0.942	30.581	9.917	9.917	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.791	-0.914	34.654	-7.780	-7.780	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.938	-0.970	34.278	-8.972	-8.972	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.005	0.009	38.156	0.014	0.014	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.917	-0.963	41.692	-7.076	-7.076	0.000	0.000	0.000	0.000
235	A	237	VAL	0	-0.041	-0.020	36.748	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	238	ARG	1	0.859	0.932	35.564	8.715	8.715	0.000	0.000	0.000	0.000
237	A	239	ILE	0	-0.010	-0.026	30.789	-0.085	-0.085	0.000	0.000	0.000	0.000
238	A	240	GLN	0	0.006	0.020	28.394	0.093	0.093	0.000	0.000	0.000	0.000
239	A	241	MET	0	-0.055	-0.015	24.406	0.112	0.112	0.000	0.000	0.000	0.000
240	A	242	VAL	0	0.001	-0.009	23.094	0.086	0.086	0.000	0.000	0.000	0.000
241	A	243	GLY	0	0.036	0.017	18.838	-0.196	-0.196	0.000	0.000	0.000	0.000
242	A	244	TYR	0	-0.002	-0.006	18.122	0.597	0.597	0.000	0.000	0.000	0.000
243	A	245	GLU	-1	-0.809	-0.888	12.861	-20.831	-20.831	0.000	0.000	0.000	0.000
244	A	246	ARG	1	0.847	0.918	13.124	20.294	20.294	0.000	0.000	0.000	0.000
245	A	247	VAL	-1	-0.954	-0.976	13.048	-19.677	-19.677	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)