FMO DATABASE

FMODB ID: Y7J92

Calculation Name: 3MC4-A-Xray547

Preferred Name:

Target Type:

Ligand Name: cysteinesulfonic acid

Ligand 3-letter code: OCS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3MC4

Chain ID: A

ChEMBL ID:

UniProt ID: Q2YQG6

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	249
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3085831.917682
FMO2-HF: Nuclear repulsion	2991951.796315
FMO2-HF: Total energy	-93880.121367
FMO2-MP2: Total energy	-94158.746345

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:2:ASN)

Summations of interaction energy for fragment #1(A:2:ASN)

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.
-135.225	-135.866	11.096	-5.822	-4.633	-0.064

Interaction energy analysis for fragmet #1(A:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.806 / q_NPA : 0.890

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	4	GLY	0	0.030	0.019	3.799	-3.234	-1.666	-0.022	-0.813	-0.733	-0.001
5	A	6	ASP	-1	-0.862	-0.922	4.435	-42.171	-42.062	-0.001	-0.006	-0.102	0.000
6	A	7	GLN	0	-0.031	-0.011	1.834	-37.984	-40.381	11.120	-4.997	-3.726	-0.063
7	A	8	VAL	0	-0.041	-0.016	4.879	4.477	4.556	-0.001	-0.006	-0.072	0.000
4	A	5	LEU	0	0.034	-0.002	5.841	-3.297	-3.297	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.762	-0.861	8.027	-28.295	-28.295	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.014	-0.004	9.757	0.772	0.772	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.029	0.041	13.197	1.163	1.163	0.000	0.000	0.000	0.000
11	A	12	TRP	0	0.009	0.013	8.354	2.638	2.638	0.000	0.000	0.000	0.000
12	A	13	HIS	0	-0.029	-0.025	7.354	2.861	2.861	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.024	-0.016	12.396	1.496	1.496	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.000	-0.001	15.123	0.966	0.966	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.845	0.924	11.142	24.572	24.572	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.021	0.012	15.468	0.913	0.913	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.768	-0.903	17.943	-14.629	-14.629	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.040	0.003	18.416	0.873	0.873	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.849	-0.893	18.557	-14.695	-14.695	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.924	-0.973	20.549	-11.756	-11.756	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.045	-0.020	23.254	0.640	0.640	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.040	-0.032	22.532	0.506	0.506	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.804	0.891	21.884	13.796	13.796	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.022	-0.004	26.690	0.595	0.595	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.897	-0.959	28.316	-9.587	-9.587	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.035	0.011	28.069	-0.263	-0.263	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.049	-0.009	28.812	-0.158	-0.158	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.017	-0.002	27.135	-0.115	-0.115	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.050	0.022	24.822	-0.501	-0.501	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.011	-0.006	23.854	-0.580	-0.580	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.000	0.000	23.947	-0.493	-0.493	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.030	0.031	21.843	-0.631	-0.631	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.016	0.007	19.288	-1.047	-1.047	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.029	-0.004	18.844	-0.892	-0.892	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.085	-0.063	19.517	-0.581	-0.581	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.005	-0.004	15.634	-0.804	-0.804	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.005	0.000	15.006	-1.503	-1.503	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.001	-0.005	14.813	-1.072	-1.072	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.025	0.005	13.781	-1.576	-1.576	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.009	0.004	8.441	-0.706	-0.706	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.009	-0.015	8.180	-3.011	-3.011	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.039	0.021	9.802	2.582	2.582	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.741	-0.825	10.474	-27.836	-27.836	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.877	-0.940	11.479	-20.561	-20.561	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.005	0.004	13.895	1.766	1.766	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.035	-0.020	16.122	1.664	1.664	0.000	0.000	0.000	0.000
47	A	48	MET	0	-0.026	0.006	13.741	1.464	1.464	0.000	0.000	0.000	0.000
48	A	49	HIS	0	0.039	0.029	17.707	0.867	0.867	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.865	0.928	19.513	13.652	13.652	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.040	-0.020	21.444	0.912	0.912	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.011	0.015	22.096	0.742	0.742	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.870	-0.943	23.258	-12.044	-12.044	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.745	0.882	25.674	11.808	11.808	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.013	-0.008	26.174	0.530	0.530	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.030	0.035	27.877	0.319	0.319	0.000	0.000	0.000	0.000
56	A	57	HIS	0	-0.043	-0.014	29.081	0.186	0.186	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.016	-0.024	32.010	-0.169	-0.169	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.920	-0.946	34.260	-8.536	-8.536	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.024	-0.019	28.301	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.033	0.025	27.689	-0.245	-0.245	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.095	0.024	24.928	-0.193	-0.193	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.855	-0.910	21.814	-14.425	-14.425	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.022	0.024	22.304	-0.420	-0.420	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.057	-0.023	23.614	-0.218	-0.218	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.841	0.896	18.125	14.595	14.595	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.031	0.018	18.531	-0.258	-0.258	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.081	-0.044	18.946	-0.177	-0.177	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.015	-0.023	18.256	0.118	0.118	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.824	-0.917	14.629	-18.962	-18.962	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.045	-0.041	15.062	-0.369	-0.369	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.084	-0.021	17.462	0.081	0.081	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.035	0.006	11.249	0.040	0.040	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.980	-0.986	12.791	-19.772	-19.772	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.044	-0.021	13.827	0.015	0.015	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.088	-0.058	16.399	1.339	1.339	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.062	0.042	12.277	-0.323	-0.323	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.874	-0.949	13.534	-18.710	-18.710	0.000	0.000	0.000	0.000
78	A	79	TRP	0	-0.045	-0.052	15.441	0.212	0.212	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.026	-0.016	11.080	0.743	0.743	0.000	0.000	0.000	0.000
80	A	81	HIS	0	-0.016	0.004	13.406	-1.190	-1.190	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.023	-0.015	15.034	0.843	0.843	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.004	0.009	14.251	0.856	0.856	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.755	0.812	9.835	29.015	29.015	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.026	0.006	16.461	0.764	0.764	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.749	-0.854	19.489	-13.476	-13.476	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.037	-0.018	17.161	0.667	0.667	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.051	-0.042	19.390	-0.293	-0.293	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.006	0.000	21.241	0.631	0.631	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.057	-0.028	24.145	0.610	0.610	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.032	-0.008	22.799	0.462	0.462	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.846	-0.911	24.256	-13.048	-13.048	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.757	0.874	26.397	12.219	12.219	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.867	-0.944	28.929	-9.685	-9.685	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.021	-0.019	29.843	-0.205	-0.205	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.067	-0.017	32.102	0.059	0.059	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.068	-0.036	27.040	0.036	0.036	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.019	0.012	26.876	-0.101	-0.101	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.851	0.927	22.571	12.159	12.159	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.033	-0.001	18.450	0.079	0.079	0.000	0.000	0.000	0.000
100	A	101	MET	0	-0.040	-0.012	19.783	-0.206	-0.206	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.818	-0.896	20.736	-12.059	-12.059	0.000	0.000	0.000	0.000
102	A	103	PRO	0	-0.006	-0.027	21.849	0.399	0.399	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.027	0.028	18.077	0.119	0.119	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.026	0.030	20.741	0.199	0.199	0.000	0.000	0.000	0.000
105	A	106	TYR	0	0.010	0.003	23.546	0.552	0.552	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.016	0.010	26.465	0.456	0.456	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.878	0.921	27.152	9.014	9.014	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.000	0.006	28.978	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.047	0.021	19.462	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	111	HIS	0	0.020	0.001	23.283	0.222	0.222	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.006	0.024	25.569	-0.159	-0.159	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.026	-0.001	24.086	0.084	0.084	0.000	0.000	0.000	0.000
113	A	114	GLN	0	0.024	0.004	20.606	-0.229	-0.229	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.014	-0.008	23.096	-0.159	-0.159	0.000	0.000	0.000	0.000
115	A	116	HIS	0	-0.059	-0.027	25.552	0.206	0.206	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.736	0.835	21.499	14.046	14.046	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.034	0.031	21.256	0.072	0.072	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.024	0.003	23.577	0.235	0.235	0.000	0.000	0.000	0.000
119	A	120	HIS	0	-0.014	-0.020	25.846	0.064	0.064	0.000	0.000	0.000	0.000
120	A	121	TRP	0	0.002	0.013	20.713	0.363	0.363	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.021	0.006	24.105	0.351	0.351	0.000	0.000	0.000	0.000
122	A	123	TYR	0	-0.011	-0.019	26.364	0.499	0.499	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.840	0.920	25.455	12.434	12.434	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.022	0.007	23.857	0.193	0.193	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.002	0.008	27.228	0.161	0.161	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.932	0.979	23.305	12.292	12.292	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.915	0.951	29.776	8.785	8.785	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.852	-0.923	32.600	-8.749	-8.749	0.000	0.000	0.000	0.000
129	A	130	PHE	0	-0.001	0.003	25.729	0.054	0.054	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.011	0.008	29.465	-0.152	-0.152	0.000	0.000	0.000	0.000
131	A	132	TYR	0	0.019	-0.008	30.336	0.038	0.038	0.000	0.000	0.000	0.000
132	A	133	TYR	0	0.023	0.018	30.556	0.048	0.048	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.010	0.004	26.193	0.050	0.050	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.035	-0.032	30.408	-0.078	-0.078	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.027	-0.015	33.133	0.131	0.131	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.880	0.924	30.971	9.915	9.915	0.000	0.000	0.000	0.000
137	A	138	SER	0	0.057	0.026	30.601	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.006	-0.008	32.160	0.134	0.134	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.035	-0.012	35.619	0.154	0.154	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.028	-0.011	31.317	0.190	0.190	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.000	-0.016	27.433	-0.069	-0.069	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.073	-0.019	32.996	0.067	0.067	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.013	-0.007	32.421	0.050	0.050	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.869	-0.917	34.218	-8.731	-8.731	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.002	-0.010	30.757	0.088	0.088	0.000	0.000	0.000	0.000
146	A	147	HIS	0	0.063	0.045	33.363	-0.332	-0.332	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.037	0.013	30.473	-0.140	-0.140	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.028	-0.010	30.724	-0.307	-0.307	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.008	0.017	32.798	-0.050	-0.050	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.908	0.952	29.743	9.455	9.455	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.017	0.004	27.721	0.302	0.302	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.034	0.030	26.352	-0.449	-0.449	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.046	-0.019	21.521	-0.338	-0.338	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.086	0.044	22.649	0.440	0.440	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.032	-0.014	23.900	0.671	0.671	0.000	0.000	0.000	0.000
156	A	157	PHE	0	0.027	0.010	25.962	-0.337	-0.337	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.021	-0.008	28.387	0.505	0.505	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.755	-0.871	30.312	-9.807	-9.807	0.000	0.000	0.000	0.000
159	A	160	HIS	1	0.849	0.904	32.542	9.714	9.714	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.002	-0.008	32.292	0.033	0.033	0.000	0.000	0.000	0.000
161	A	162	THR	0	0.004	-0.001	34.451	0.005	0.005	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.023	0.009	37.510	0.188	0.188	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.049	0.005	33.584	0.160	0.160	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.011	-0.004	37.395	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.008	-0.007	34.181	0.105	0.105	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.024	0.008	36.900	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.851	-0.927	36.690	-8.265	-8.265	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.003	-0.013	36.250	-0.109	-0.109	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.020	0.009	36.099	0.083	0.083	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.043	-0.034	32.406	-0.253	-0.253	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.013	-0.001	30.933	0.324	0.324	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.791	-0.883	29.823	-10.056	-10.056	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.799	-0.890	25.435	-12.724	-12.724	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.067	-0.054	25.724	0.110	0.110	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.045	0.008	27.964	0.348	0.348	0.000	0.000	0.000	0.000
176	A	177	SER	0	0.024	0.004	29.718	-0.478	-0.478	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.026	-0.016	32.035	0.413	0.413	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.010	0.024	33.738	-0.151	-0.151	0.000	0.000	0.000	0.000
179	A	180	HIS	0	0.059	0.029	36.330	-0.147	-0.147	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.017	-0.005	38.061	0.205	0.205	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.042	0.003	38.062	0.251	0.251	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.031	-0.019	39.706	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	LEU	0	0.030	0.020	35.703	0.143	0.143	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.085	0.023	39.646	-0.130	-0.130	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.042	-0.006	42.410	0.036	0.036	0.000	0.000	0.000	0.000
186	A	187	THR	0	0.008	0.029	46.057	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.024	0.023	49.235	0.026	0.026	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.846	0.921	46.908	6.634	6.634	0.000	0.000	0.000	0.000
189	A	190	SER	0	0.064	0.039	49.534	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.015	-0.015	45.889	-0.093	-0.093	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.038	0.035	44.261	-0.117	-0.117	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.829	-0.911	39.574	-8.297	-8.297	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.799	0.873	41.609	7.760	7.760	0.000	0.000	0.000	0.000
194	A	195	HIS	0	-0.024	0.015	39.744	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	196	PRO	0	-0.006	0.004	39.370	-0.073	-0.073	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.822	0.906	37.115	8.069	8.069	0.000	0.000	0.000	0.000
197	A	198	ILE	0	-0.011	-0.014	34.914	0.207	0.207	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.842	0.905	34.187	8.603	8.603	0.000	0.000	0.000	0.000
199	A	200	GLN	0	0.091	0.045	27.901	0.036	0.036	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.068	0.035	30.972	0.337	0.337	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.077	-0.019	32.275	0.241	0.241	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.007	0.010	33.888	-0.273	-0.273	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.025	-0.025	36.156	0.345	0.345	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.047	0.023	37.596	-0.161	-0.161	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.049	0.009	40.093	0.055	0.055	0.000	0.000	0.000	0.000
206	A	207	GLY	0	-0.001	-0.007	40.946	0.228	0.228	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.008	0.032	41.723	0.196	0.196	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.834	0.897	42.775	7.203	7.203	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.022	0.016	39.985	0.134	0.134	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.033	-0.016	43.169	-0.096	-0.096	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.019	-0.021	44.772	0.174	0.174	0.000	0.000	0.000	0.000
212	A	213	ASN	0	-0.060	-0.015	42.268	-0.284	-0.284	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.034	-0.002	43.370	0.112	0.112	0.000	0.000	0.000	0.000
214	A	215	GLN	0	0.060	0.029	39.979	-0.377	-0.377	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.013	-0.004	38.957	0.257	0.257	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.027	0.011	38.328	-0.247	-0.247	0.000	0.000	0.000	0.000
217	A	218	GLN	0	0.064	0.008	33.572	-0.271	-0.271	0.000	0.000	0.000	0.000
218	A	219	CYS	0	-0.028	-0.007	35.091	0.176	0.176	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.013	0.000	36.469	0.125	0.125	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.823	0.919	35.961	8.590	8.590	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.035	-0.019	40.152	0.280	0.280	0.000	0.000	0.000	0.000
222	A	223	ALA	0	0.056	0.026	41.472	-0.143	-0.143	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.036	0.017	43.314	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	GLY	0	-0.036	-0.012	44.242	0.169	0.169	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.053	-0.034	45.444	0.195	0.195	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.019	-0.007	46.102	-0.137	-0.137	0.000	0.000	0.000	0.000
227	A	228	VAL	0	0.007	-0.002	44.287	0.166	0.166	0.000	0.000	0.000	0.000
228	A	229	LEU	0	0.012	-0.007	46.736	-0.077	-0.077	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.910	0.954	48.058	6.711	6.711	0.000	0.000	0.000	0.000
230	A	231	SER	0	0.058	0.025	44.878	-0.132	-0.132	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.050	-0.017	43.131	0.228	0.228	0.000	0.000	0.000	0.000
232	A	233	PRO	0	0.041	0.020	43.135	-0.159	-0.159	0.000	0.000	0.000	0.000
233	A	234	HIS	0	-0.021	-0.001	39.519	0.007	0.007	0.000	0.000	0.000	0.000
234	A	235	ASN	0	0.004	0.010	38.242	0.181	0.181	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.016	0.016	41.252	0.193	0.193	0.000	0.000	0.000	0.000
236	A	237	THR	0	0.035	0.017	42.643	-0.264	-0.264	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.041	-0.027	44.229	0.221	0.221	0.000	0.000	0.000	0.000
238	A	239	ALA	0	0.050	0.017	45.636	-0.139	-0.139	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.031	0.026	48.250	0.129	0.129	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.005	0.006	49.999	-0.133	-0.133	0.000	0.000	0.000	0.000
241	A	242	PRO	0	-0.010	-0.010	51.971	0.116	0.116	0.000	0.000	0.000	0.000
242	A	243	ALA	0	-0.010	-0.005	48.145	0.051	0.051	0.000	0.000	0.000	0.000
243	A	244	ARG	1	0.862	0.921	50.166	6.121	6.121	0.000	0.000	0.000	0.000
244	A	245	ILE	0	0.021	0.007	47.660	-0.109	-0.109	0.000	0.000	0.000	0.000
245	A	246	ILE	0	-0.036	-0.026	47.248	0.141	0.141	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.034	0.033	48.510	0.076	0.076	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.898	-0.956	45.116	-6.967	-6.967	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.073	-0.041	40.044	-0.082	-0.082	0.000	0.000	0.000	0.000
249	A	250	GLY	-1	-0.785	-0.881	36.767	-8.877	-8.877	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASN)