FMO DATABASE

FMODB ID: 2M1ZR

Calculation Name: 6CI9-D-Xray547

Preferred Name:

Target Type:

Ligand Name: nadp nicotinamide-adenine-dinucleotide phosphate | 1-aminopropan-2-one | magnesium ion | chloride ion

Ligand 3-letter code: NAP | F3V | MG | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6CI9

Chain ID: D

ChEMBL ID:

UniProt ID: A0QP46

Base Structure: X-ray

Registration Date: 2025-10-06

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	259
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3047223.297863
FMO2-HF: Nuclear repulsion	2953343.643384
FMO2-HF: Total energy	-93879.654479
FMO2-MP2: Total energy	-94154.418992

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:SER)

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

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.
-117.537	-115.455	-0.013	-1.059	-1.011	-0.004

Interaction energy analysis for fragmet #1(A:-1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.815 / q_NPA : 0.893

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	1	MET	0	-0.053	-0.025	3.497	-10.488	-8.406	-0.013	-1.059	-1.011	-0.004
4	A	2	PHE	0	0.028	0.017	6.026	4.196	4.196	0.000	0.000	0.000	0.000
5	A	3	THR	0	-0.038	-0.049	9.222	-2.324	-2.324	0.000	0.000	0.000	0.000
6	A	4	SER	0	-0.025	-0.007	11.072	1.467	1.467	0.000	0.000	0.000	0.000
7	A	5	LEU	0	0.025	-0.004	12.399	1.438	1.438	0.000	0.000	0.000	0.000
8	A	6	GLU	-1	-0.840	-0.906	14.840	-18.185	-18.185	0.000	0.000	0.000	0.000
9	A	7	GLY	0	-0.051	-0.024	16.503	0.092	0.092	0.000	0.000	0.000	0.000
10	A	8	ARG	1	0.759	0.872	15.923	18.808	18.808	0.000	0.000	0.000	0.000
11	A	9	SER	0	0.005	-0.005	21.420	0.054	0.054	0.000	0.000	0.000	0.000
12	A	10	ALA	0	0.031	-0.001	23.313	-0.072	-0.072	0.000	0.000	0.000	0.000
13	A	11	ILE	0	0.003	0.009	25.383	0.391	0.391	0.000	0.000	0.000	0.000
14	A	12	VAL	0	-0.018	-0.011	25.431	-0.285	-0.285	0.000	0.000	0.000	0.000
15	A	13	THR	0	0.031	0.015	28.519	0.211	0.211	0.000	0.000	0.000	0.000
16	A	14	GLY	0	0.013	0.007	31.516	-0.119	-0.119	0.000	0.000	0.000	0.000
17	A	15	GLY	0	0.011	0.003	29.676	-0.149	-0.149	0.000	0.000	0.000	0.000
18	A	16	SER	0	-0.004	0.001	29.785	-0.267	-0.267	0.000	0.000	0.000	0.000
19	A	17	LYS	1	0.898	0.958	31.811	8.582	8.582	0.000	0.000	0.000	0.000
20	A	18	GLY	0	0.066	0.035	30.311	-0.179	-0.179	0.000	0.000	0.000	0.000
21	A	19	ILE	0	0.012	-0.012	26.509	-0.408	-0.408	0.000	0.000	0.000	0.000
22	A	20	GLY	0	0.017	0.011	26.462	-0.454	-0.454	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.843	0.913	26.587	10.889	10.889	0.000	0.000	0.000	0.000
24	A	22	GLY	0	0.030	0.013	23.968	-0.434	-0.434	0.000	0.000	0.000	0.000
25	A	23	ILE	0	-0.020	-0.005	22.238	-0.857	-0.857	0.000	0.000	0.000	0.000
26	A	24	ALA	0	-0.003	0.000	21.991	-0.611	-0.611	0.000	0.000	0.000	0.000
27	A	25	GLU	-1	-0.856	-0.938	21.490	-13.579	-13.579	0.000	0.000	0.000	0.000
28	A	26	THR	0	-0.055	-0.046	17.044	-0.870	-0.870	0.000	0.000	0.000	0.000
29	A	27	PHE	0	-0.013	-0.021	17.588	-1.057	-1.057	0.000	0.000	0.000	0.000
30	A	28	ALA	0	0.020	0.028	18.622	-0.612	-0.612	0.000	0.000	0.000	0.000
31	A	29	ASN	0	-0.015	-0.016	16.367	-0.191	-0.191	0.000	0.000	0.000	0.000
32	A	30	ALA	0	-0.063	-0.019	14.264	-1.325	-1.325	0.000	0.000	0.000	0.000
33	A	31	GLY	0	0.017	0.001	15.286	-0.482	-0.482	0.000	0.000	0.000	0.000
34	A	32	VAL	0	-0.062	-0.024	17.493	0.451	0.451	0.000	0.000	0.000	0.000
35	A	33	ASP	-1	-0.817	-0.898	20.052	-13.407	-13.407	0.000	0.000	0.000	0.000
36	A	34	VAL	0	-0.035	-0.029	23.324	0.119	0.119	0.000	0.000	0.000	0.000
37	A	35	VAL	0	-0.012	0.005	25.904	0.342	0.342	0.000	0.000	0.000	0.000
38	A	36	ILE	0	-0.012	0.005	28.163	-0.094	-0.094	0.000	0.000	0.000	0.000
39	A	37	THR	0	0.019	0.002	30.590	0.254	0.254	0.000	0.000	0.000	0.000
40	A	38	GLY	0	0.033	-0.004	34.011	-0.164	-0.164	0.000	0.000	0.000	0.000
41	A	39	ARG	1	0.983	0.990	36.787	7.744	7.744	0.000	0.000	0.000	0.000
42	A	40	ASN	0	-0.009	0.006	39.447	0.075	0.075	0.000	0.000	0.000	0.000
43	A	41	GLN	0	-0.006	-0.030	38.401	-0.110	-0.110	0.000	0.000	0.000	0.000
44	A	42	ASP	-1	-0.877	-0.925	38.456	-7.735	-7.735	0.000	0.000	0.000	0.000
45	A	43	ASP	-1	-0.819	-0.907	36.409	-8.741	-8.741	0.000	0.000	0.000	0.000
46	A	44	LEU	0	-0.075	-0.036	33.628	-0.359	-0.359	0.000	0.000	0.000	0.000
47	A	45	ASP	-1	-0.830	-0.907	33.662	-8.775	-8.775	0.000	0.000	0.000	0.000
48	A	46	ARG	1	0.810	0.898	32.553	9.122	9.122	0.000	0.000	0.000	0.000
49	A	47	THR	0	-0.006	-0.019	29.059	-0.248	-0.248	0.000	0.000	0.000	0.000
50	A	48	VAL	0	-0.025	-0.010	29.566	-0.400	-0.400	0.000	0.000	0.000	0.000
51	A	49	ALA	0	-0.021	-0.009	30.114	-0.243	-0.243	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.858	-0.911	29.158	-10.267	-10.267	0.000	0.000	0.000	0.000
53	A	51	LEU	0	-0.047	-0.020	24.508	-0.397	-0.397	0.000	0.000	0.000	0.000
54	A	52	SER	0	-0.065	-0.031	25.806	-0.390	-0.390	0.000	0.000	0.000	0.000
55	A	53	GLY	0	-0.051	-0.030	24.872	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	54	THR	0	-0.025	-0.010	21.273	-0.434	-0.434	0.000	0.000	0.000	0.000
57	A	55	ARG	1	0.805	0.910	16.991	16.937	16.937	0.000	0.000	0.000	0.000
58	A	56	GLY	0	-0.018	0.002	20.034	0.382	0.382	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.923	0.941	21.576	12.042	12.042	0.000	0.000	0.000	0.000
60	A	58	VAL	0	0.061	0.036	24.695	0.163	0.163	0.000	0.000	0.000	0.000
61	A	59	THR	0	-0.033	-0.015	26.995	0.501	0.501	0.000	0.000	0.000	0.000
62	A	60	ALA	0	0.067	0.033	30.664	-0.127	-0.127	0.000	0.000	0.000	0.000
63	A	61	VAL	0	-0.030	-0.010	33.496	0.167	0.167	0.000	0.000	0.000	0.000
64	A	62	ARG	0	0.082	0.059	35.976	-0.076	-0.076	0.000	0.000	0.000	0.000
65	A	63	ALA	0	-0.012	-0.017	37.577	0.130	0.130	0.000	0.000	0.000	0.000
66	A	64	ASP	-1	-0.873	-0.919	39.080	-7.716	-7.716	0.000	0.000	0.000	0.000
67	A	65	VAL	0	-0.029	-0.016	35.997	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	66	THR	0	-0.047	-0.044	39.217	0.028	0.028	0.000	0.000	0.000	0.000
69	A	67	ASP	-1	-0.830	-0.906	42.382	-6.997	-6.997	0.000	0.000	0.000	0.000
70	A	68	PRO	0	-0.024	-0.032	41.800	-0.198	-0.198	0.000	0.000	0.000	0.000
71	A	69	GLU	-1	-0.835	-0.896	41.945	-7.382	-7.382	0.000	0.000	0.000	0.000
72	A	70	ASP	-1	-0.752	-0.851	40.359	-7.782	-7.782	0.000	0.000	0.000	0.000
73	A	71	ALA	0	-0.034	0.005	37.547	-0.267	-0.267	0.000	0.000	0.000	0.000
74	A	72	ARG	1	0.840	0.886	37.165	7.162	7.162	0.000	0.000	0.000	0.000
75	A	73	ARG	1	0.814	0.890	38.289	7.657	7.657	0.000	0.000	0.000	0.000
76	A	74	THR	0	-0.003	-0.019	33.420	-0.166	-0.166	0.000	0.000	0.000	0.000
77	A	75	VAL	0	-0.014	0.010	33.253	-0.324	-0.324	0.000	0.000	0.000	0.000
78	A	76	ALA	0	-0.003	0.001	34.140	-0.205	-0.205	0.000	0.000	0.000	0.000
79	A	77	GLU	-1	-0.852	-0.914	35.348	-8.603	-8.603	0.000	0.000	0.000	0.000
80	A	78	THR	0	-0.010	-0.031	29.346	-0.218	-0.218	0.000	0.000	0.000	0.000
81	A	79	VAL	0	-0.060	-0.024	30.907	-0.270	-0.270	0.000	0.000	0.000	0.000
82	A	80	SER	0	-0.052	-0.034	32.184	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	81	ARG	1	0.739	0.857	31.038	9.351	9.351	0.000	0.000	0.000	0.000
84	A	82	HIS	0	-0.031	-0.033	26.581	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	83	GLY	0	0.009	0.026	27.381	-0.334	-0.334	0.000	0.000	0.000	0.000
86	A	84	GLY	0	0.003	-0.006	28.085	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	85	LEU	0	-0.026	-0.012	27.295	0.121	0.121	0.000	0.000	0.000	0.000
88	A	86	ASP	-1	-0.823	-0.907	22.935	-13.401	-13.401	0.000	0.000	0.000	0.000
89	A	87	ILE	0	0.005	-0.006	20.097	-0.090	-0.090	0.000	0.000	0.000	0.000
90	A	88	VAL	0	-0.006	-0.006	24.678	0.307	0.307	0.000	0.000	0.000	0.000
91	A	89	CYS	0	0.003	0.010	24.769	-0.256	-0.256	0.000	0.000	0.000	0.000
92	A	90	ALA	0	0.016	0.006	27.399	0.342	0.342	0.000	0.000	0.000	0.000
93	A	91	ASN	0	-0.006	-0.005	28.594	-0.185	-0.185	0.000	0.000	0.000	0.000
94	A	92	ALA	0	-0.029	-0.007	30.692	0.128	0.128	0.000	0.000	0.000	0.000
95	A	93	GLY	0	0.009	-0.011	34.198	0.051	0.051	0.000	0.000	0.000	0.000
96	A	94	ILE	0	-0.046	-0.019	36.520	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	95	PHE	0	0.040	0.014	35.271	0.012	0.012	0.000	0.000	0.000	0.000
98	A	96	PRO	0	0.055	0.045	40.580	0.025	0.025	0.000	0.000	0.000	0.000
99	A	97	SER	0	-0.009	-0.021	44.092	0.030	0.030	0.000	0.000	0.000	0.000
100	A	98	GLY	0	0.044	0.014	45.964	0.114	0.114	0.000	0.000	0.000	0.000
101	A	99	ARG	1	0.889	0.957	49.127	6.162	6.162	0.000	0.000	0.000	0.000
102	A	100	LEU	0	-0.017	-0.007	50.659	0.006	0.006	0.000	0.000	0.000	0.000
103	A	101	GLU	-1	-0.901	-0.970	52.304	-5.932	-5.932	0.000	0.000	0.000	0.000
104	A	102	ASP	-1	-0.899	-0.949	53.178	-5.825	-5.825	0.000	0.000	0.000	0.000
105	A	103	LEU	0	-0.108	-0.041	48.448	0.003	0.003	0.000	0.000	0.000	0.000
106	A	104	THR	0	0.014	-0.016	52.440	0.081	0.081	0.000	0.000	0.000	0.000
107	A	105	PRO	0	-0.014	-0.035	52.012	-0.122	-0.122	0.000	0.000	0.000	0.000
108	A	106	ASP	-1	-0.869	-0.920	51.226	-6.158	-6.158	0.000	0.000	0.000	0.000
109	A	107	ASP	-1	-0.807	-0.878	48.795	-6.512	-6.512	0.000	0.000	0.000	0.000
110	A	108	ILE	0	-0.039	-0.026	47.098	-0.229	-0.229	0.000	0.000	0.000	0.000
111	A	109	GLU	-1	-0.800	-0.872	46.415	-7.019	-7.019	0.000	0.000	0.000	0.000
112	A	110	GLN	0	-0.031	-0.016	45.460	-0.229	-0.229	0.000	0.000	0.000	0.000
113	A	111	VAL	0	-0.009	0.010	41.655	-0.220	-0.220	0.000	0.000	0.000	0.000
114	A	112	LEU	0	-0.037	-0.028	41.553	-0.255	-0.255	0.000	0.000	0.000	0.000
115	A	113	GLY	0	0.024	0.016	42.053	-0.156	-0.156	0.000	0.000	0.000	0.000
116	A	114	VAL	0	-0.005	-0.010	38.468	-0.173	-0.173	0.000	0.000	0.000	0.000
117	A	115	ASN	0	-0.012	-0.001	37.308	-0.247	-0.247	0.000	0.000	0.000	0.000
118	A	116	PHE	0	-0.046	-0.012	36.819	-0.255	-0.255	0.000	0.000	0.000	0.000
119	A	117	LYS	1	0.817	0.880	38.628	6.812	6.812	0.000	0.000	0.000	0.000
120	A	118	GLY	0	0.100	0.054	38.499	-0.067	-0.067	0.000	0.000	0.000	0.000
121	A	119	THR	0	-0.072	-0.040	33.429	-0.368	-0.368	0.000	0.000	0.000	0.000
122	A	120	VAL	0	-0.031	-0.011	35.117	-0.207	-0.207	0.000	0.000	0.000	0.000
123	A	121	TYR	0	-0.010	-0.010	37.335	-0.050	-0.050	0.000	0.000	0.000	0.000
124	A	122	ILE	0	-0.003	0.000	32.905	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	123	VAL	0	-0.001	0.003	31.754	-0.216	-0.216	0.000	0.000	0.000	0.000
126	A	124	GLN	0	-0.028	-0.031	33.986	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	125	ALA	0	-0.016	-0.001	36.404	0.045	0.045	0.000	0.000	0.000	0.000
128	A	126	ALA	0	0.044	0.031	31.465	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	127	LEU	0	-0.017	0.002	32.548	-0.247	-0.247	0.000	0.000	0.000	0.000
130	A	128	GLN	0	-0.009	0.009	33.011	-0.073	-0.073	0.000	0.000	0.000	0.000
131	A	129	ALA	0	0.026	0.012	31.124	-0.108	-0.108	0.000	0.000	0.000	0.000
132	A	130	LEU	0	0.025	0.019	27.306	-0.318	-0.318	0.000	0.000	0.000	0.000
133	A	131	THR	0	-0.030	-0.030	28.181	-0.354	-0.354	0.000	0.000	0.000	0.000
134	A	132	ALA	0	-0.040	-0.016	29.391	-0.194	-0.194	0.000	0.000	0.000	0.000
135	A	133	SER	0	-0.015	0.000	25.004	-0.366	-0.366	0.000	0.000	0.000	0.000
136	A	134	GLY	0	-0.047	-0.022	24.581	-0.499	-0.499	0.000	0.000	0.000	0.000
137	A	135	HIS	1	0.830	0.914	19.997	14.314	14.314	0.000	0.000	0.000	0.000
138	A	136	GLY	0	0.058	0.050	23.005	-0.406	-0.406	0.000	0.000	0.000	0.000
139	A	137	ARG	1	0.791	0.903	19.288	15.067	15.067	0.000	0.000	0.000	0.000
140	A	138	VAL	0	0.004	0.003	24.623	0.316	0.316	0.000	0.000	0.000	0.000
141	A	139	VAL	0	0.000	0.004	22.729	-0.186	-0.186	0.000	0.000	0.000	0.000
142	A	140	VAL	0	-0.015	-0.014	26.092	0.329	0.329	0.000	0.000	0.000	0.000
143	A	141	THR	0	-0.012	-0.011	28.649	-0.385	-0.385	0.000	0.000	0.000	0.000
144	A	142	SER	0	0.014	0.000	29.785	0.453	0.453	0.000	0.000	0.000	0.000
145	A	143	SER	0	-0.008	-0.012	31.709	0.062	0.062	0.000	0.000	0.000	0.000
146	A	144	ILE	0	0.030	0.012	31.076	0.027	0.027	0.000	0.000	0.000	0.000
147	A	145	THR	0	-0.015	0.006	33.487	0.299	0.299	0.000	0.000	0.000	0.000
148	A	146	GLY	0	0.005	-0.020	36.918	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	147	PRO	0	-0.122	-0.051	34.298	0.146	0.146	0.000	0.000	0.000	0.000
150	A	148	ILE	0	-0.030	-0.002	32.047	-0.037	-0.037	0.000	0.000	0.000	0.000
151	A	149	THR	0	0.035	0.021	36.138	0.191	0.191	0.000	0.000	0.000	0.000
152	A	150	GLY	0	0.021	0.010	38.702	0.029	0.029	0.000	0.000	0.000	0.000
153	A	151	TYR	0	0.007	-0.021	40.979	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	152	PRO	0	-0.028	-0.027	43.021	0.095	0.095	0.000	0.000	0.000	0.000
155	A	153	GLY	0	0.015	0.024	46.048	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	154	TRP	0	0.020	0.000	38.465	-0.035	-0.035	0.000	0.000	0.000	0.000
157	A	155	SER	0	0.019	0.014	43.256	-0.139	-0.139	0.000	0.000	0.000	0.000
158	A	156	HIS	0	0.035	0.023	44.808	-0.123	-0.123	0.000	0.000	0.000	0.000
159	A	157	TYR	0	0.048	0.024	35.595	-0.162	-0.162	0.000	0.000	0.000	0.000
160	A	158	GLY	0	0.078	0.036	39.580	-0.210	-0.210	0.000	0.000	0.000	0.000
161	A	159	ALA	0	0.002	-0.001	39.924	-0.163	-0.163	0.000	0.000	0.000	0.000
162	A	160	SER	0	-0.051	-0.038	39.676	-0.166	-0.166	0.000	0.000	0.000	0.000
163	A	161	LYS	1	0.862	0.951	34.154	9.096	9.096	0.000	0.000	0.000	0.000
164	A	162	ALA	0	0.029	0.017	35.748	-0.284	-0.284	0.000	0.000	0.000	0.000
165	A	163	ALA	0	0.005	0.005	37.823	-0.092	-0.092	0.000	0.000	0.000	0.000
166	A	164	GLN	0	0.009	-0.010	33.252	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	165	LEU	0	-0.008	-0.007	31.888	-0.213	-0.213	0.000	0.000	0.000	0.000
168	A	166	GLY	0	-0.031	-0.011	34.807	-0.053	-0.053	0.000	0.000	0.000	0.000
169	A	167	PHE	0	0.012	-0.002	34.319	0.031	0.031	0.000	0.000	0.000	0.000
170	A	168	LEU	0	-0.004	0.007	30.176	0.014	0.014	0.000	0.000	0.000	0.000
171	A	169	ARG	1	0.963	0.981	32.661	9.268	9.268	0.000	0.000	0.000	0.000
172	A	170	THR	0	0.011	0.020	34.206	0.014	0.014	0.000	0.000	0.000	0.000
173	A	171	ALA	0	0.024	0.012	33.830	-0.061	-0.061	0.000	0.000	0.000	0.000
174	A	172	ALA	0	0.020	0.005	30.415	-0.119	-0.119	0.000	0.000	0.000	0.000
175	A	173	MET	0	-0.048	-0.024	31.629	-0.145	-0.145	0.000	0.000	0.000	0.000
176	A	174	GLU	-1	-0.926	-0.960	34.249	-8.370	-8.370	0.000	0.000	0.000	0.000
177	A	175	LEU	0	-0.042	-0.026	30.782	0.055	0.055	0.000	0.000	0.000	0.000
178	A	176	ALA	0	0.078	0.049	29.277	-0.237	-0.237	0.000	0.000	0.000	0.000
179	A	177	PRO	0	-0.044	-0.027	29.775	-0.253	-0.253	0.000	0.000	0.000	0.000
180	A	178	LYS	1	0.862	0.926	31.210	9.201	9.201	0.000	0.000	0.000	0.000
181	A	179	LYS	1	0.879	0.948	25.651	10.654	10.654	0.000	0.000	0.000	0.000
182	A	180	ILE	0	-0.031	0.006	25.870	-0.469	-0.469	0.000	0.000	0.000	0.000
183	A	181	THR	0	-0.034	-0.009	22.992	0.373	0.373	0.000	0.000	0.000	0.000
184	A	182	ILE	0	0.000	-0.004	26.124	0.021	0.021	0.000	0.000	0.000	0.000
185	A	183	ASN	0	-0.023	-0.023	23.929	0.373	0.373	0.000	0.000	0.000	0.000
186	A	184	ALA	0	0.022	0.011	26.919	0.128	0.128	0.000	0.000	0.000	0.000
187	A	185	VAL	0	0.001	0.012	23.565	-0.342	-0.342	0.000	0.000	0.000	0.000
188	A	186	LEU	0	-0.026	-0.020	26.346	0.464	0.464	0.000	0.000	0.000	0.000
189	A	187	PRO	0	0.013	0.001	27.669	-0.161	-0.161	0.000	0.000	0.000	0.000
190	A	188	GLY	0	0.034	0.012	28.794	0.399	0.399	0.000	0.000	0.000	0.000
191	A	189	ASN	0	-0.001	0.007	30.825	0.363	0.363	0.000	0.000	0.000	0.000
192	A	190	ILE	0	-0.032	-0.012	26.852	-0.311	-0.311	0.000	0.000	0.000	0.000
193	A	191	MET	0	0.049	0.022	29.457	0.339	0.339	0.000	0.000	0.000	0.000
194	A	192	THR	0	-0.051	-0.031	29.869	-0.312	-0.312	0.000	0.000	0.000	0.000
195	A	193	GLU	-1	-0.762	-0.887	32.349	-9.600	-9.600	0.000	0.000	0.000	0.000
196	A	194	GLY	0	-0.001	0.006	35.174	0.242	0.242	0.000	0.000	0.000	0.000
197	A	195	LEU	0	-0.064	-0.034	33.663	0.160	0.160	0.000	0.000	0.000	0.000
198	A	196	ASP	-1	-0.877	-0.940	35.978	-8.793	-8.793	0.000	0.000	0.000	0.000
199	A	197	GLU	-1	-1.005	-1.003	38.204	-7.651	-7.651	0.000	0.000	0.000	0.000
200	A	198	MET	0	-0.079	-0.025	39.657	0.272	0.272	0.000	0.000	0.000	0.000
201	A	199	GLY	0	-0.002	0.006	41.473	0.160	0.160	0.000	0.000	0.000	0.000
202	A	200	GLN	0	-0.048	-0.050	38.326	-0.092	-0.092	0.000	0.000	0.000	0.000
203	A	201	ASP	-1	-0.881	-0.942	40.790	-7.177	-7.177	0.000	0.000	0.000	0.000
204	A	202	TYR	0	-0.026	-0.025	36.880	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	203	LEU	0	-0.008	-0.007	35.477	-0.232	-0.232	0.000	0.000	0.000	0.000
206	A	204	ASP	-1	-0.838	-0.914	36.793	-8.327	-8.327	0.000	0.000	0.000	0.000
207	A	205	GLN	0	0.007	0.020	38.664	-0.101	-0.101	0.000	0.000	0.000	0.000
208	A	206	MET	0	-0.042	-0.007	35.275	-0.166	-0.166	0.000	0.000	0.000	0.000
209	A	207	ALA	0	0.000	-0.007	33.889	-0.252	-0.252	0.000	0.000	0.000	0.000
210	A	208	SER	0	-0.108	-0.057	34.559	-0.095	-0.095	0.000	0.000	0.000	0.000
211	A	209	ALA	0	0.020	0.008	36.212	0.070	0.070	0.000	0.000	0.000	0.000
212	A	210	ILE	0	-0.032	-0.007	29.558	-0.147	-0.147	0.000	0.000	0.000	0.000
213	A	211	PRO	0	0.027	0.016	29.616	-0.059	-0.059	0.000	0.000	0.000	0.000
214	A	212	ALA	0	-0.084	-0.032	26.071	-0.132	-0.132	0.000	0.000	0.000	0.000
215	A	213	GLY	0	-0.002	0.002	27.850	-0.255	-0.255	0.000	0.000	0.000	0.000
216	A	214	ARG	1	0.882	0.946	22.304	13.175	13.175	0.000	0.000	0.000	0.000
217	A	215	LEU	0	0.055	0.039	29.613	-0.090	-0.090	0.000	0.000	0.000	0.000
218	A	216	GLY	0	-0.028	-0.015	26.184	-0.376	-0.376	0.000	0.000	0.000	0.000
219	A	217	SER	0	-0.020	-0.044	23.038	0.266	0.266	0.000	0.000	0.000	0.000
220	A	218	VAL	0	0.051	0.006	24.391	-0.223	-0.223	0.000	0.000	0.000	0.000
221	A	219	ALA	0	0.040	0.024	19.683	-0.212	-0.212	0.000	0.000	0.000	0.000
222	A	220	ASP	-1	-0.859	-0.886	19.891	-15.018	-15.018	0.000	0.000	0.000	0.000
223	A	221	ILE	0	0.006	-0.005	20.904	-0.355	-0.355	0.000	0.000	0.000	0.000
224	A	222	GLY	0	0.027	0.019	20.891	-0.119	-0.119	0.000	0.000	0.000	0.000
225	A	223	ASN	0	-0.020	-0.034	15.387	-1.510	-1.510	0.000	0.000	0.000	0.000
226	A	224	ALA	0	-0.004	0.012	17.320	-0.713	-0.713	0.000	0.000	0.000	0.000
227	A	225	ALA	0	0.005	-0.008	19.839	0.002	0.002	0.000	0.000	0.000	0.000
228	A	226	LEU	0	0.008	0.007	13.766	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	227	PHE	0	0.004	0.002	14.646	-0.553	-0.553	0.000	0.000	0.000	0.000
230	A	228	PHE	0	-0.005	-0.012	16.644	-0.206	-0.206	0.000	0.000	0.000	0.000
231	A	229	ALA	0	0.000	-0.002	18.824	0.467	0.467	0.000	0.000	0.000	0.000
232	A	230	THR	0	-0.027	-0.008	13.643	-0.272	-0.272	0.000	0.000	0.000	0.000
233	A	231	ASP	-1	-0.786	-0.867	15.274	-17.251	-17.251	0.000	0.000	0.000	0.000
234	A	232	GLU	-1	-0.811	-0.899	11.646	-25.181	-25.181	0.000	0.000	0.000	0.000
235	A	233	ALA	0	-0.002	0.020	15.196	0.659	0.659	0.000	0.000	0.000	0.000
236	A	234	ALA	0	-0.005	-0.011	18.235	1.069	1.069	0.000	0.000	0.000	0.000
237	A	235	TYR	0	-0.074	-0.034	20.326	0.830	0.830	0.000	0.000	0.000	0.000
238	A	236	VAL	0	-0.015	0.004	20.212	0.479	0.479	0.000	0.000	0.000	0.000
239	A	237	THR	0	0.056	0.021	23.040	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	238	GLY	0	0.003	0.000	26.488	0.190	0.190	0.000	0.000	0.000	0.000
241	A	239	GLN	0	-0.041	-0.019	25.895	0.287	0.287	0.000	0.000	0.000	0.000
242	A	240	THR	0	-0.017	-0.008	27.407	0.134	0.134	0.000	0.000	0.000	0.000
243	A	241	LEU	0	0.001	0.006	20.721	-0.116	-0.116	0.000	0.000	0.000	0.000
244	A	242	VAL	0	0.014	0.011	25.081	0.146	0.146	0.000	0.000	0.000	0.000
245	A	243	VAL	0	-0.040	-0.022	22.888	-0.513	-0.513	0.000	0.000	0.000	0.000
246	A	244	ASP	-1	-0.754	-0.898	25.387	-10.910	-10.910	0.000	0.000	0.000	0.000
247	A	245	GLY	0	0.015	0.009	25.976	0.278	0.278	0.000	0.000	0.000	0.000
248	A	246	GLY	0	0.024	0.000	26.983	0.103	0.103	0.000	0.000	0.000	0.000
249	A	247	GLN	0	0.005	0.003	29.129	0.115	0.115	0.000	0.000	0.000	0.000
250	A	248	VAL	0	-0.052	-0.038	30.907	0.334	0.334	0.000	0.000	0.000	0.000
251	A	249	LEU	0	-0.052	-0.014	28.793	0.100	0.100	0.000	0.000	0.000	0.000
252	A	250	PRO	0	-0.023	-0.007	33.460	0.157	0.157	0.000	0.000	0.000	0.000
253	A	251	GLU	-1	-0.948	-0.961	36.452	-7.646	-7.646	0.000	0.000	0.000	0.000
254	A	252	SER	0	-0.032	-0.027	39.710	0.240	0.240	0.000	0.000	0.000	0.000
255	A	253	HIS	0	0.039	0.004	39.766	-0.293	-0.293	0.000	0.000	0.000	0.000
256	A	254	LEU	0	-0.012	0.003	41.003	0.032	0.032	0.000	0.000	0.000	0.000
257	A	255	ALA	0	-0.059	-0.025	37.000	-0.093	-0.093	0.000	0.000	0.000	0.000
258	A	256	ILE	0	-0.057	-0.025	34.453	-0.282	-0.282	0.000	0.000	0.000	0.000
259	A	257	ALA	-1	-0.947	-0.954	36.619	-8.147	-8.147	0.000	0.000	0.000	0.000

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