FMO DATABASE

FMODB ID: 97VY2

Calculation Name: 5NH0-B-Xray547

Preferred Name:

Target Type:

Ligand Name: ~{tert}-butyl ~{n}-[(2~{s},3~{r})-3-oxidanyl-4-oxidanylidene-1-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]carbamate | glycerol | dimethyl sulfoxide

Ligand 3-letter code: 8X8 | GOL | DMS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5NH0

Chain ID: B

ChEMBL ID:

UniProt ID: P0C6X5

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	300
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3955709.278251
FMO2-HF: Nuclear repulsion	3839866.053633
FMO2-HF: Total energy	-115843.224618
FMO2-MP2: Total energy	-116173.533267

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.
-79.789	-76.452	1.894	-2.235	-2.995	-0.022

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 : 0.832 / q_NPA : 0.913

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	LEU	0	0.007	0.007	3.825	-4.519	-3.348	-0.004	-0.535	-0.632	0.000
214	A	214	ASN	0	-0.052	-0.021	2.357	-25.567	-23.557	1.900	-1.645	-2.265	-0.022
215	A	215	GLY	0	-0.001	0.009	4.731	1.191	1.163	-0.001	-0.006	0.036	0.000
297	A	297	MET	0	-0.085	-0.024	4.184	-12.417	-12.233	-0.001	-0.049	-0.134	0.000
4	A	4	LYS	1	0.935	0.966	6.649	29.571	29.571	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.855	0.935	9.950	18.583	18.583	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.069	-0.041	7.433	0.167	0.167	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.054	0.042	13.439	0.969	0.969	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.060	-0.049	15.322	-0.685	-0.685	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.000	-0.010	15.901	0.803	0.803	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.049	0.009	18.790	0.178	0.178	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.008	0.021	22.280	0.625	0.625	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.066	-0.039	24.099	0.440	0.440	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.054	0.022	24.998	0.479	0.479	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.824	-0.902	24.028	-12.348	-12.348	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.903	0.957	25.610	11.829	11.829	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.026	0.004	30.014	0.356	0.356	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.006	0.018	29.732	0.255	0.255	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.001	32.618	0.169	0.169	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.906	0.946	36.319	7.588	7.588	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.025	-0.026	38.575	0.189	0.189	0.000	0.000	0.000	0.000
21	A	21	CYS	0	-0.024	-0.002	41.067	-0.068	-0.068	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.035	0.012	44.144	0.151	0.151	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.016	0.007	47.310	0.019	0.019	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.033	-0.026	48.191	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.002	0.020	43.606	-0.124	-0.124	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.010	-0.008	39.734	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.048	-0.016	37.773	-0.109	-0.109	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.028	-0.025	33.908	0.058	0.058	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.033	0.006	36.008	0.134	0.134	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.043	-0.019	31.877	-0.232	-0.232	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.034	-0.020	34.476	0.178	0.178	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.008	-0.002	32.007	-0.261	-0.261	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.045	0.023	36.009	0.216	0.216	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.804	-0.893	38.779	-7.407	-7.407	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.026	-0.007	39.840	0.282	0.282	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.015	0.010	38.337	-0.269	-0.269	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.044	-0.012	36.410	0.227	0.227	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.012	0.005	36.945	-0.183	-0.183	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.040	0.030	36.728	0.142	0.142	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.807	0.859	39.379	7.327	7.327	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.017	-0.013	38.692	0.318	0.318	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.009	-0.006	42.252	0.128	0.128	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.027	-0.024	44.067	0.106	0.106	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.010	0.016	46.799	0.164	0.164	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.034	-0.012	48.481	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.007	-0.012	49.476	0.023	0.023	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.023	0.016	43.866	0.048	0.048	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.022	-0.013	45.935	-0.093	-0.093	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.025	-0.012	48.458	0.050	0.050	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.002	-0.001	48.682	-0.100	-0.100	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.023	-0.007	45.882	0.133	0.133	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.833	-0.909	49.954	-5.994	-5.994	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.010	-0.047	44.420	0.038	0.038	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.863	-0.910	50.337	-6.178	-6.178	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.004	0.000	53.339	0.085	0.085	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.005	0.017	50.802	0.051	0.051	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.069	-0.058	49.387	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.036	-0.031	52.187	0.070	0.070	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.123	-0.079	55.371	0.090	0.090	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.005	0.034	48.651	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.878	0.931	53.186	5.702	5.702	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.050	0.016	50.549	-0.094	-0.094	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.009	0.003	51.281	-0.099	-0.099	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.015	0.001	51.650	0.052	0.052	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.007	-0.007	45.264	-0.102	-0.102	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.041	-0.011	46.382	0.051	0.051	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.038	0.013	40.875	-0.129	-0.129	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.019	-0.004	40.764	0.112	0.112	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.001	-0.002	32.791	-0.236	-0.236	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.010	-0.012	33.893	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.026	0.021	37.075	0.099	0.099	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.021	-0.004	40.214	0.257	0.257	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.010	-0.019	41.629	-0.122	-0.122	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.044	-0.010	39.814	0.043	0.043	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.008	-0.004	44.435	0.092	0.092	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.006	0.002	46.073	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.019	-0.006	48.048	0.151	0.151	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.011	-0.003	48.640	0.169	0.169	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.012	-0.002	45.753	-0.171	-0.171	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.009	0.010	45.465	0.147	0.147	0.000	0.000	0.000	0.000
81	A	81	MET	0	0.034	0.034	45.254	-0.154	-0.154	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.011	0.001	42.119	0.109	0.109	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.032	0.031	42.099	-0.183	-0.183	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.042	0.002	39.206	0.071	0.071	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.033	-0.012	37.460	-0.119	-0.119	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.002	-0.001	40.816	0.240	0.240	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.851	0.916	38.996	7.679	7.679	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.027	0.014	42.349	0.223	0.223	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.819	0.906	43.087	7.089	7.089	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.001	-0.013	41.769	0.130	0.130	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.022	-0.029	45.127	0.035	0.035	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.025	0.025	42.626	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.018	0.000	40.503	-0.173	-0.173	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.022	-0.018	33.787	0.066	0.066	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.015	0.013	36.123	-0.124	-0.124	0.000	0.000	0.000	0.000
96	A	96	HIS	0	-0.024	-0.014	31.542	-0.355	-0.355	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.008	-0.014	31.440	-0.304	-0.304	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.004	0.015	28.071	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.893	0.933	26.733	11.752	11.752	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.057	-0.039	28.421	-0.328	-0.328	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.014	0.005	29.208	0.287	0.287	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.001	0.007	30.131	-0.233	-0.233	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.894	0.941	25.201	12.429	12.429	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.023	-0.019	30.067	-0.166	-0.166	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.036	-0.021	25.265	-0.139	-0.139	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.926	0.947	26.928	11.219	11.219	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.004	-0.007	26.413	-0.429	-0.429	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.011	0.007	23.064	0.070	0.070	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.878	-0.922	21.600	-13.343	-13.343	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.030	-0.010	17.215	0.378	0.378	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.030	-0.020	20.226	0.390	0.390	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.002	-0.002	18.324	-1.450	-1.450	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.024	0.019	21.127	0.819	0.819	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.010	-0.014	22.870	-0.589	-0.589	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.039	0.027	25.205	0.524	0.524	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.071	-0.040	27.404	-0.191	-0.191	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.041	0.019	29.681	0.215	0.215	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.837	-0.902	33.793	-8.085	-8.085	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.022	0.006	35.111	0.179	0.179	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.071	-0.025	31.191	-0.085	-0.085	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.012	-0.006	26.725	-0.085	-0.085	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.054	-0.021	27.773	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.031	0.014	23.704	-0.271	-0.271	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.023	-0.012	19.114	0.331	0.331	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.024	-0.007	18.674	-0.594	-0.594	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.041	0.031	17.283	0.489	0.489	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.051	-0.029	18.304	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.047	0.004	17.974	-0.612	-0.612	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.025	0.010	21.842	0.424	0.424	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.959	0.993	23.661	12.260	12.260	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.032	0.010	26.613	0.183	0.183	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.042	0.006	29.019	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.015	-0.007	30.277	0.241	0.241	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.026	-0.012	29.733	-0.040	-0.040	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.000	-0.009	25.531	-0.478	-0.478	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.885	0.952	24.900	11.419	11.419	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.036	0.011	24.210	-0.658	-0.658	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.067	-0.029	25.600	0.352	0.352	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.025	-0.005	27.270	-0.159	-0.159	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.054	0.042	30.559	0.168	0.168	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.040	-0.001	33.990	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.051	0.020	36.382	-0.070	-0.070	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.001	0.016	31.780	-0.074	-0.074	0.000	0.000	0.000	0.000
144	A	144	CYS	0	-0.026	0.011	32.897	-0.220	-0.220	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.028	0.002	34.450	0.090	0.090	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.055	-0.030	29.025	-0.196	-0.196	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.002	0.006	28.055	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.015	-0.005	25.557	-0.461	-0.461	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.028	-0.042	20.487	0.633	0.633	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.029	0.014	20.359	-1.221	-1.221	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.024	-0.015	19.976	0.681	0.681	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.873	0.942	19.707	11.131	11.131	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.033	0.009	17.396	-0.139	-0.139	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.809	-0.867	20.082	-12.265	-12.265	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.021	0.016	22.428	0.577	0.577	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.123	-0.074	23.655	0.562	0.562	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.002	-0.007	24.488	-0.563	-0.563	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.853	-0.928	24.955	-12.046	-12.046	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.025	-0.004	26.255	-0.393	-0.393	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.009	0.007	26.275	0.196	0.196	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.029	0.010	27.836	0.124	0.124	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.009	0.016	29.752	-0.104	-0.104	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.034	0.025	30.820	0.014	0.014	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.008	-0.010	32.509	0.366	0.366	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.023	0.002	35.308	0.219	0.219	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.873	-0.930	33.313	-10.028	-10.028	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.001	0.013	34.940	0.316	0.316	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.023	0.002	36.297	-0.110	-0.110	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.068	-0.066	33.931	0.038	0.038	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.011	0.010	32.724	-0.291	-0.291	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.088	-0.048	30.662	-0.463	-0.463	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.021	-0.012	29.119	-0.035	-0.035	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.070	0.026	30.754	-0.257	-0.257	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.070	0.027	32.194	0.110	0.110	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.019	0.000	33.116	0.138	0.138	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.713	-0.811	32.563	-9.374	-9.374	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.018	-0.006	30.562	0.227	0.227	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.110	-0.075	35.324	0.334	0.334	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.029	0.031	37.399	0.264	0.264	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.015	0.000	36.785	0.254	0.254	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.004	-0.001	36.065	-0.318	-0.318	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.032	-0.024	30.431	0.045	0.045	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.009	-0.015	34.182	0.068	0.068	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.098	-0.042	35.689	0.311	0.311	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.000	0.017	34.055	0.133	0.133	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.853	-0.941	39.200	-7.220	-7.220	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.806	-0.866	40.586	-7.669	-7.669	0.000	0.000	0.000	0.000
188	A	188	GLN	0	0.031	0.017	41.838	0.186	0.186	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.033	0.004	43.332	-0.173	-0.173	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.019	-0.021	43.318	0.154	0.154	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.021	-0.016	42.945	-0.149	-0.149	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.002	0.014	39.610	0.014	0.014	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.000	-0.007	38.086	-0.149	-0.149	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.823	-0.874	32.832	-9.310	-9.310	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.009	0.003	34.678	0.021	0.021	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.041	0.006	32.579	-0.216	-0.216	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.027	-0.022	25.552	-0.203	-0.203	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.022	-0.008	27.695	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	199	MET	0	-0.024	0.002	20.632	-0.362	-0.362	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.019	-0.004	20.877	0.304	0.304	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.013	-0.023	20.291	-1.008	-1.008	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.760	-0.849	19.722	-14.499	-14.499	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.011	-0.012	16.366	-1.058	-1.058	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.005	0.017	15.389	-1.379	-1.379	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.005	-0.002	15.895	-0.981	-0.981	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.003	0.007	13.149	-1.114	-1.114	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.022	0.006	11.439	-2.600	-2.600	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.006	0.006	11.228	-1.962	-1.962	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.042	11.441	-0.955	-0.955	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.017	0.002	7.464	-2.427	-2.427	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.008	0.002	7.031	-4.952	-4.952	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.038	-0.021	8.090	-1.711	-1.711	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.016	-0.011	6.386	-0.096	-0.096	0.000	0.000	0.000	0.000
216	A	216	CYS	0	-0.052	-0.008	7.873	3.817	3.817	0.000	0.000	0.000	0.000
217	A	217	ARG	1	1.036	1.000	9.635	20.738	20.738	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.088	-0.053	12.937	1.606	1.606	0.000	0.000	0.000	0.000
219	A	219	TRP	0	0.048	0.018	12.360	1.585	1.585	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.050	-0.007	15.654	0.537	0.537	0.000	0.000	0.000	0.000
221	A	221	CYS	0	0.001	0.032	17.840	0.672	0.672	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.014	-0.004	21.470	-0.296	-0.296	0.000	0.000	0.000	0.000
223	A	223	THR	0	0.009	0.012	23.687	0.537	0.537	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.844	0.891	22.999	12.039	12.039	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.016	0.017	26.012	0.461	0.461	0.000	0.000	0.000	0.000
226	A	226	ASN	0	0.022	0.007	26.425	-0.453	-0.453	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.075	0.026	25.755	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.903	-0.945	27.916	-9.761	-9.761	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.032	0.018	31.312	0.144	0.144	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.050	-0.029	24.090	-0.046	-0.046	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.059	0.012	28.248	-0.370	-0.370	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.944	-0.961	30.017	-8.530	-8.530	0.000	0.000	0.000	0.000
233	A	233	TRP	0	0.015	0.007	25.888	0.024	0.024	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.006	-0.005	27.567	0.033	0.033	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.018	-0.012	29.228	0.060	0.060	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.043	-0.015	32.508	0.169	0.169	0.000	0.000	0.000	0.000
237	A	237	ASN	0	-0.054	-0.030	29.183	0.132	0.132	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.000	0.010	29.294	-0.233	-0.233	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.059	-0.041	22.580	-0.737	-0.737	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.015	-0.011	24.937	0.292	0.292	0.000	0.000	0.000	0.000
241	A	241	SER	0	0.033	0.016	26.353	-0.155	-0.155	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.064	-0.015	22.006	-0.408	-0.408	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.032	-0.052	22.706	0.727	0.727	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.055	-0.042	24.245	-0.139	-0.139	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.038	0.005	22.123	-0.587	-0.587	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.852	-0.922	21.390	-12.934	-12.934	0.000	0.000	0.000	0.000
247	A	247	CYS	0	-0.010	0.022	19.821	-0.554	-0.554	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.015	-0.028	15.849	-0.838	-0.838	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.034	-0.016	16.918	-0.958	-0.958	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.015	0.004	13.667	-0.404	-0.404	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.003	-0.005	10.662	-1.155	-1.155	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.033	0.035	13.666	-0.601	-0.601	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.018	-0.011	16.624	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.850	0.938	10.791	25.872	25.872	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.037	-0.037	11.331	-0.944	-0.944	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.019	0.001	13.800	0.377	0.377	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.040	-0.005	16.055	0.937	0.937	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.004	-0.008	17.742	-0.587	-0.587	0.000	0.000	0.000	0.000
259	A	259	VAL	0	0.090	0.037	19.073	-0.279	-0.279	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.782	-0.883	20.544	-12.965	-12.965	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.018	-0.004	20.062	0.493	0.493	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.025	0.002	15.432	-0.147	-0.147	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.011	0.000	19.573	0.009	0.009	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.007	0.003	22.805	0.284	0.284	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.020	-0.041	19.217	0.127	0.127	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.014	-0.005	19.238	-0.098	-0.098	0.000	0.000	0.000	0.000
267	A	267	GLN	0	0.007	0.005	21.742	0.302	0.302	0.000	0.000	0.000	0.000
268	A	268	HIS	0	-0.018	-0.005	23.193	0.174	0.174	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.059	-0.039	17.767	-0.029	-0.029	0.000	0.000	0.000	0.000
270	A	270	HIS	0	0.020	0.031	21.936	-0.673	-0.673	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.913	-0.945	24.630	-10.387	-10.387	0.000	0.000	0.000	0.000
272	A	272	GLY	0	-0.004	0.010	23.399	0.220	0.220	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.058	-0.042	15.999	-0.196	-0.196	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.019	0.012	20.869	-0.200	-0.200	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.014	-0.011	22.178	-0.036	-0.036	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.885	0.957	17.078	15.518	15.518	0.000	0.000	0.000	0.000
277	A	277	ASN	0	0.013	0.003	12.830	-1.041	-1.041	0.000	0.000	0.000	0.000
278	A	278	ILE	0	0.025	0.011	11.678	-0.624	-0.624	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.021	-0.015	6.542	-0.272	-0.272	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.005	0.012	9.728	-0.506	-0.506	0.000	0.000	0.000	0.000
281	A	281	TYR	0	0.003	0.003	11.885	0.970	0.970	0.000	0.000	0.000	0.000
282	A	282	SER	0	0.017	-0.011	15.179	-0.318	-0.318	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.003	0.004	17.962	0.885	0.885	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.021	0.007	17.543	-1.224	-1.224	0.000	0.000	0.000	0.000
285	A	285	CYS	0	-0.030	0.007	14.668	0.573	0.573	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.806	-0.901	16.483	-15.527	-15.527	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.851	-0.956	15.231	-18.691	-18.691	0.000	0.000	0.000	0.000
288	A	288	PHE	0	-0.045	-0.010	11.316	-0.351	-0.351	0.000	0.000	0.000	0.000
289	A	289	THR	0	0.045	-0.003	14.052	0.127	0.127	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.026	0.000	13.377	-1.814	-1.814	0.000	0.000	0.000	0.000
291	A	291	ALA	0	0.016	0.011	12.986	-1.349	-1.349	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.784	-0.858	11.760	-22.159	-22.159	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.003	0.005	8.255	-3.242	-3.242	0.000	0.000	0.000	0.000
294	A	294	VAL	0	0.008	0.001	8.006	-3.963	-3.963	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.973	0.988	9.316	20.378	20.378	0.000	0.000	0.000	0.000
296	A	296	GLN	0	0.003	-0.016	5.705	-4.307	-4.307	0.000	0.000	0.000	0.000
298	A	298	TYR	0	-0.055	-0.045	5.577	-2.363	-2.363	0.000	0.000	0.000	0.000
299	A	299	GLY	0	-0.023	0.009	8.437	0.909	0.909	0.000	0.000	0.000	0.000
300	A	300	VAL	-1	-0.926	-0.957	10.191	-19.755	-19.755	0.000	0.000	0.000	0.000

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