FMO DATABASE

FMODB ID: 4Y29N

Calculation Name: 4ZRO-A-Xray547

Preferred Name: Replicase polyprotein 1ab

Target Type: SINGLE PROTEIN

Ligand Name: ethyl (4r)-4-amino-5-[(3s)-2-oxopyrrolidin-3-yl]pentanoate | tert-butyl hydrogen carbonate | dimethyl sulfoxide

Ligand 3-letter code: CEV | BOC | DMS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ZRO

Chain ID: A

ChEMBL ID: CHEMBL4295624

UniProt ID: Q98VG9

Base Structure: X-ray

Registration Date: 2025-10-05

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	299
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4050332.554357
FMO2-HF: Nuclear repulsion	3933572.397744
FMO2-HF: Total energy	-116760.156613
FMO2-MP2: Total energy	-117093.936828

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.
-75.871	-71.463	1.861	-2.76	-3.509	-0.028

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 : 0.843 / q_NPA : 0.916

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	0.028	0.017	3.832	-3.762	-2.703	-0.006	-0.512	-0.541	0.000
212	A	212	ILE	0	-0.055	-0.025	4.521	-0.528	-0.444	-0.001	-0.018	-0.065	0.000
213	A	213	ASN	0	-0.043	-0.047	2.527	-29.225	-26.247	1.858	-2.119	-2.717	-0.027
214	A	214	GLY	0	0.016	0.027	4.393	0.121	0.125	-0.001	-0.009	0.006	0.000
296	A	296	MET	0	-0.080	-0.023	4.153	-11.516	-11.233	0.011	-0.102	-0.192	-0.001
4	A	4	ARG	1	0.908	0.945	6.483	30.927	30.927	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.868	0.944	9.809	18.685	18.685	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.063	-0.030	7.353	0.016	0.016	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.035	0.024	13.346	1.041	1.041	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.035	-0.021	15.468	-0.310	-0.310	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.027	0.008	16.547	0.684	0.684	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.025	-0.004	19.179	0.201	0.201	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.023	0.022	22.524	0.625	0.625	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.009	-0.006	24.240	0.486	0.486	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.003	-0.008	25.243	0.471	0.471	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.831	-0.898	24.173	-12.300	-12.300	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.039	-0.020	28.343	0.424	0.424	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.016	0.000	30.977	0.398	0.398	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.017	0.020	29.488	0.248	0.248	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	0.004	32.773	0.106	0.106	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.905	0.956	36.371	7.706	7.706	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	-0.016	38.392	0.208	0.208	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.024	0.012	40.934	-0.094	-0.094	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.052	0.011	43.743	0.151	0.151	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.014	0.021	46.962	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.049	-0.031	46.752	0.087	0.087	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.050	-0.012	43.508	-0.183	-0.183	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.029	-0.039	39.504	0.065	0.065	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.049	-0.012	37.185	-0.155	-0.155	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.050	-0.031	33.217	0.067	0.067	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.048	0.015	35.641	0.114	0.114	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.046	-0.020	31.431	-0.243	-0.243	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.025	-0.017	34.900	0.150	0.150	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.007	-0.016	32.973	-0.281	-0.281	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.040	0.025	37.115	0.181	0.181	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.876	-0.945	40.099	-7.165	-7.165	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.951	-0.971	40.450	-7.493	-7.493	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	-0.011	38.594	-0.259	-0.259	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.005	0.013	36.606	0.182	0.182	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.002	-0.010	37.292	-0.177	-0.177	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.042	0.024	36.513	0.151	0.151	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.809	0.870	39.208	7.363	7.363	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.026	-0.014	38.172	0.315	0.315	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.013	0.009	41.795	0.113	0.113	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.042	-0.029	43.572	0.112	0.112	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.022	0.006	46.211	0.161	0.161	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.043	-0.044	47.687	-0.073	-0.073	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.813	-0.892	48.642	-6.588	-6.588	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.018	0.012	43.388	0.024	0.024	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.043	-0.013	44.300	-0.195	-0.195	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.785	0.864	46.055	6.693	6.693	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.000	0.002	47.845	-0.103	-0.103	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.015	0.017	45.168	0.140	0.140	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.020	0.015	49.277	-0.087	-0.087	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.042	-0.023	44.141	0.093	0.093	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.891	-0.917	50.172	-5.951	-5.951	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.015	-0.011	53.503	0.085	0.085	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.781	-0.863	50.122	-6.279	-6.279	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.017	-0.006	49.704	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.040	-0.027	52.281	0.074	0.074	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.060	-0.045	54.357	0.152	0.152	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.047	-0.003	50.402	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.872	0.944	53.342	5.800	5.800	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.031	0.004	50.638	-0.088	-0.088	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.021	0.008	50.956	-0.113	-0.113	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.027	-0.007	51.676	0.050	0.050	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.011	-0.004	45.955	-0.103	-0.103	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.038	-0.013	45.936	0.040	0.040	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.037	0.016	40.995	-0.159	-0.159	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.006	0.005	41.025	0.163	0.163	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.848	0.930	32.280	9.335	9.335	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.026	-0.024	35.367	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.008	-0.003	37.816	0.055	0.055	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.006	0.019	41.275	0.215	0.215	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.001	-0.006	42.366	-0.138	-0.138	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.048	-0.023	40.316	0.086	0.086	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.004	-0.005	44.969	0.055	0.055	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.003	-0.008	46.094	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.028	-0.015	48.531	0.156	0.156	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.062	-0.037	49.246	0.100	0.100	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.042	0.023	47.666	-0.159	-0.159	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.939	0.981	46.358	6.815	6.815	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.019	-0.018	45.321	-0.205	-0.205	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.820	0.908	39.970	8.073	8.073	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.036	0.027	42.009	-0.196	-0.196	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.000	-0.010	38.708	0.166	0.166	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.002	0.019	36.577	-0.104	-0.104	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.020	-0.014	40.672	0.250	0.250	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.015	-0.005	41.370	-0.184	-0.184	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.002	-0.007	42.873	0.248	0.248	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.931	0.977	43.771	6.637	6.637	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.006	-0.017	42.919	0.143	0.143	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.015	0.000	46.182	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.018	0.023	43.638	0.032	0.032	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.039	0.016	40.920	-0.127	-0.127	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.004	-0.003	34.644	0.033	0.033	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.021	-0.005	37.950	-0.092	-0.092	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.032	-0.019	32.845	-0.199	-0.199	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.015	-0.017	32.963	-0.281	-0.281	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.014	0.024	29.763	0.067	0.067	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.899	-0.945	30.957	-9.446	-9.446	0.000	0.000	0.000	0.000
100	A	100	HIS	1	0.825	0.897	30.035	9.032	9.032	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.933	0.978	30.479	10.486	10.486	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.030	0.007	31.173	-0.252	-0.252	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.829	0.918	24.798	12.503	12.503	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.058	0.031	30.393	-0.093	-0.093	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.037	-0.005	24.955	-0.193	-0.193	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.962	0.963	26.193	11.801	11.801	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.014	-0.003	25.665	-0.442	-0.442	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.026	0.027	22.277	0.024	0.024	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.853	-0.913	20.874	-13.501	-13.501	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.006	-0.041	16.802	0.444	0.444	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.055	-0.018	19.797	0.178	0.178	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.035	-0.020	18.455	-1.520	-1.520	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.025	0.018	21.038	0.826	0.826	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.004	-0.005	22.614	-0.617	-0.617	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.025	0.027	24.951	0.583	0.583	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.069	-0.027	26.901	-0.168	-0.168	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.021	0.005	30.013	0.085	0.085	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.788	-0.890	33.074	-8.066	-8.066	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.020	-0.001	34.761	0.196	0.196	0.000	0.000	0.000	0.000
120	A	120	CYS	0	-0.075	-0.025	32.244	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.002	-0.024	27.183	-0.122	-0.122	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.002	0.013	27.407	0.101	0.101	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.039	-0.025	22.425	-0.467	-0.467	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.016	0.003	18.918	0.342	0.342	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.042	-0.034	18.164	-0.934	-0.934	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.017	0.022	17.213	0.638	0.638	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.013	-0.013	18.224	-0.065	-0.065	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.082	-0.076	18.866	-0.120	-0.120	0.000	0.000	0.000	0.000
129	A	129	MET	0	0.009	0.044	21.130	0.421	0.421	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.883	0.946	24.647	11.395	11.395	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.004	-0.005	26.352	0.205	0.205	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.052	-0.025	29.170	0.412	0.412	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.000	-0.005	30.205	0.240	0.240	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.022	-0.037	28.928	-0.087	-0.087	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.002	-0.009	24.757	-0.489	-0.489	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.877	0.928	20.812	14.866	14.866	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.042	0.017	23.567	-0.597	-0.597	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.039	-0.006	23.597	-0.159	-0.159	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.009	0.005	26.307	-0.077	-0.077	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.056	0.032	29.462	0.156	0.156	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.047	0.031	32.540	0.080	0.080	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.046	0.022	34.861	-0.147	-0.147	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.047	-0.040	30.470	-0.137	-0.137	0.000	0.000	0.000	0.000
144	A	144	CYS	0	0.005	0.026	32.298	-0.210	-0.210	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.060	0.005	34.298	0.070	0.070	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.059	-0.026	28.685	-0.173	-0.173	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.015	0.017	28.308	0.018	0.018	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.005	-0.003	25.570	-0.501	-0.501	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.042	-0.048	20.542	0.663	0.663	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.040	0.020	21.125	-0.749	-0.749	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.007	0.007	19.835	0.577	0.577	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.844	-0.923	20.394	-13.962	-13.962	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.009	-0.005	21.989	0.339	0.339	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.030	0.017	22.674	0.490	0.490	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.057	-0.012	24.291	0.546	0.546	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.004	0.009	25.134	-0.516	-0.516	0.000	0.000	0.000	0.000
157	A	157	TYR	0	0.022	-0.002	25.682	0.779	0.779	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.033	0.002	26.695	-0.452	-0.452	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.010	-0.018	25.699	0.277	0.277	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.024	0.008	27.850	0.138	0.138	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.011	0.032	29.801	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	162	HIS	0	0.035	0.024	30.552	0.041	0.041	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.005	0.005	32.348	0.365	0.365	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.026	0.014	34.555	0.201	0.201	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.867	-0.927	32.315	-10.245	-10.245	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.012	0.016	33.306	0.310	0.310	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.014	-0.002	34.974	-0.135	-0.135	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.071	-0.057	32.219	0.102	0.102	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.025	0.025	31.182	-0.279	-0.279	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.083	-0.061	29.242	-0.570	-0.570	0.000	0.000	0.000	0.000
171	A	171	HIS	0	-0.055	-0.038	28.467	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.052	0.016	30.113	-0.223	-0.223	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.051	0.017	32.191	0.090	0.090	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.008	-0.017	33.049	-0.031	-0.031	0.000	0.000	0.000	0.000
175	A	175	ASN	0	0.014	-0.004	32.498	-0.194	-0.194	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.001	-0.020	31.319	0.228	0.228	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.918	-0.945	34.924	-8.170	-8.170	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.004	0.007	37.245	0.270	0.270	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.872	-0.925	36.721	-8.280	-8.280	0.000	0.000	0.000	0.000
180	A	180	MET	0	-0.030	-0.001	35.821	-0.392	-0.392	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.045	-0.040	30.158	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.046	0.008	33.616	0.063	0.063	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.063	-0.013	34.825	0.179	0.179	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.043	-0.014	33.942	0.104	0.104	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.874	-0.949	38.829	-7.107	-7.107	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.776	-0.850	40.510	-7.637	-7.637	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.040	0.024	41.554	0.220	0.220	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.016	0.009	42.138	-0.183	-0.183	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.026	-0.012	43.411	0.046	0.046	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.028	-0.025	41.519	-0.255	-0.255	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.020	0.016	39.272	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.006	-0.008	37.961	-0.175	-0.175	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.752	-0.811	29.968	-10.593	-10.593	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.026	0.018	34.803	0.070	0.070	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.007	-0.021	31.971	-0.225	-0.225	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.037	0.028	25.291	-0.047	-0.047	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.043	-0.022	27.484	-0.051	-0.051	0.000	0.000	0.000	0.000
198	A	198	MET	0	-0.016	0.007	22.166	-0.425	-0.425	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.006	-0.018	20.920	0.451	0.451	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.042	-0.012	20.537	-0.871	-0.871	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.875	-0.947	19.893	-14.278	-14.278	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.014	-0.030	16.722	-1.031	-1.031	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.004	0.015	15.648	-1.297	-1.297	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.000	0.001	15.941	-0.972	-0.972	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.014	0.002	13.251	-1.178	-1.178	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.021	0.008	11.606	-2.378	-2.378	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.005	-0.003	11.257	-1.846	-1.846	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.010	-0.036	11.169	-0.889	-0.889	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.018	0.009	7.555	-2.484	-2.484	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.020	0.016	6.834	-5.076	-5.076	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.055	-0.021	7.852	-1.792	-1.792	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.862	-0.925	7.287	-23.559	-23.559	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.936	0.939	9.838	20.993	20.993	0.000	0.000	0.000	0.000
217	A	217	TRP	0	-0.047	-0.025	13.055	1.788	1.788	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.046	0.029	12.324	1.354	1.354	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.002	0.002	15.906	0.837	0.837	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.018	0.004	18.343	0.104	0.104	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.021	-0.018	21.812	-0.487	-0.487	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.011	0.009	24.120	0.538	0.538	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.040	-0.031	23.799	-0.601	-0.601	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.008	0.016	25.489	0.382	0.382	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.080	0.036	26.554	-0.399	-0.399	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.054	0.020	25.550	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.913	-0.952	27.996	-9.231	-9.231	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.023	-0.021	30.165	0.245	0.245	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.029	-0.034	23.907	-0.038	-0.038	0.000	0.000	0.000	0.000
230	A	230	ASN	0	0.039	0.011	27.954	-0.336	-0.336	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.014	-0.006	29.912	0.166	0.166	0.000	0.000	0.000	0.000
232	A	232	TRP	0	-0.004	0.005	25.559	0.122	0.122	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.003	-0.001	27.586	0.112	0.112	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.869	0.915	29.247	9.213	9.213	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.057	-0.023	32.590	0.205	0.205	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.075	-0.039	29.262	0.061	0.061	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.011	0.009	29.271	-0.173	-0.173	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.001	-0.007	22.142	-0.503	-0.503	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.014	0.016	24.621	0.335	0.335	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.838	-0.893	26.489	-9.780	-9.780	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.024	-0.007	21.688	-0.151	-0.151	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.000	0.000	25.735	0.376	0.376	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.025	-0.037	25.341	0.235	0.235	0.000	0.000	0.000	0.000
244	A	244	THR	0	0.029	0.004	22.243	-0.387	-0.387	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.812	-0.894	21.005	-13.096	-13.096	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.036	-0.017	19.208	-0.550	-0.550	0.000	0.000	0.000	0.000
247	A	247	PHE	0	0.007	-0.004	15.962	-1.222	-1.222	0.000	0.000	0.000	0.000
248	A	248	ASN	0	0.000	0.020	16.640	-0.900	-0.900	0.000	0.000	0.000	0.000
249	A	249	MET	0	0.004	0.004	12.101	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.004	0.000	10.566	-1.378	-1.378	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.025	0.025	13.311	-0.816	-0.816	0.000	0.000	0.000	0.000
252	A	252	ALA	0	-0.018	-0.008	15.962	-0.223	-0.223	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.847	0.939	10.142	27.019	27.019	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.038	-0.027	10.287	-1.364	-1.364	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.016	0.021	12.785	0.391	0.391	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.042	-0.026	13.533	1.608	1.608	0.000	0.000	0.000	0.000
257	A	257	SER	0	0.024	0.011	17.168	-0.565	-0.565	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.090	0.038	18.940	-0.324	-0.324	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.801	-0.895	20.254	-13.261	-13.261	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.922	0.959	19.492	15.285	15.285	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.010	0.006	15.004	-0.055	-0.055	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.004	0.010	19.241	0.068	0.068	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.813	-0.896	22.540	-11.743	-11.743	0.000	0.000	0.000	0.000
264	A	264	CYS	0	-0.104	-0.042	18.694	-0.036	-0.036	0.000	0.000	0.000	0.000
265	A	265	ILE	0	0.001	0.014	19.354	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.009	0.007	21.811	0.312	0.312	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.746	0.843	20.812	13.979	13.979	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.004	-0.006	17.503	0.178	0.178	0.000	0.000	0.000	0.000
269	A	269	ASN	0	0.008	0.002	21.683	-0.339	-0.339	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.898	0.961	24.140	11.113	11.113	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.019	0.023	23.269	0.329	0.329	0.000	0.000	0.000	0.000
272	A	272	PHE	0	0.022	-0.005	15.829	0.012	0.012	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.011	0.010	20.617	-0.158	-0.158	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.004	-0.003	21.714	-0.096	-0.096	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.868	0.931	16.768	14.287	14.287	0.000	0.000	0.000	0.000
276	A	276	THR	0	0.029	0.021	12.978	0.559	0.559	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.042	-0.007	11.677	-0.319	-0.319	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.011	-0.011	6.406	0.118	0.118	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.045	-0.026	9.855	0.377	0.377	0.000	0.000	0.000	0.000
280	A	280	TYR	0	0.012	0.016	11.708	2.054	2.054	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.034	0.001	15.195	-0.146	-0.146	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.048	-0.026	17.817	0.833	0.833	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.004	0.000	17.398	-1.041	-1.041	0.000	0.000	0.000	0.000
284	A	284	CYS	0	-0.025	0.012	15.066	0.830	0.830	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.800	-0.900	16.566	-15.133	-15.133	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.844	-0.928	16.456	-16.493	-16.493	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.024	-0.025	10.657	-0.547	-0.547	0.000	0.000	0.000	0.000
288	A	288	THR	0	0.029	-0.010	14.594	0.109	0.109	0.000	0.000	0.000	0.000
289	A	289	PRO	0	0.043	0.001	13.700	-1.741	-1.741	0.000	0.000	0.000	0.000
290	A	290	THR	0	0.003	0.004	13.265	-1.184	-1.184	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.775	-0.816	12.071	-21.035	-21.035	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.008	0.007	8.314	-2.858	-2.858	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.007	-0.015	8.574	-3.431	-3.431	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.971	0.990	9.911	18.213	18.213	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.005	-0.008	6.056	-3.999	-3.999	0.000	0.000	0.000	0.000
297	A	297	TYR	0	-0.013	-0.032	5.860	-3.214	-3.214	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.015	0.030	8.583	1.706	1.706	0.000	0.000	0.000	0.000
299	A	299	VAL	-1	-0.950	-0.972	10.388	-19.597	-19.597	0.000	0.000	0.000	0.000

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Graph

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