FMO DATABASE

FMODB ID: MLN9Z

Calculation Name: 1X2G-C-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1X2G

Chain ID: C

ChEMBL ID:

UniProt ID: P32099

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	337
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5111358.60225
FMO2-HF: Nuclear repulsion	4978534.118069
FMO2-HF: Total energy	-132824.484181
FMO2-MP2: Total energy	-133211.899058

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.
-208.28	-207.432	18.219	-10.778	-8.289	-0.119

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 : 0.786 / q_NPA : 0.880

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	-0.004	0.031	3.175	12.236	15.464	-0.023	-1.650	-1.555	-0.005
4	A	4	ARG	1	0.741	0.833	3.918	24.443	24.515	-0.001	-0.099	0.028	0.000
213	A	213	GLU	-1	-0.808	-0.899	1.699	-126.914	-129.458	15.371	-7.695	-5.132	-0.099
215	A	215	VAL	0	-0.089	-0.057	2.167	-21.741	-21.699	2.873	-1.318	-1.597	-0.015
216	A	216	GLU	-1	-0.897	-0.939	4.496	-26.519	-26.469	-0.001	-0.016	-0.033	0.000
5	A	5	LEU	0	0.015	0.011	6.460	3.330	3.330	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.009	0.013	8.674	0.781	0.781	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.033	-0.004	11.899	0.911	0.911	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.033	-0.039	14.746	0.287	0.287	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.985	-0.980	18.205	-14.244	-14.244	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.009	-0.017	20.269	0.966	0.966	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.021	0.005	22.970	-0.279	-0.279	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.830	-0.917	25.529	-11.064	-11.064	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.014	0.008	25.252	-0.555	-0.555	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.008	-0.028	26.064	-0.238	-0.238	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.003	0.001	18.862	-0.276	-0.276	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.037	0.014	21.162	-1.290	-1.290	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.000	0.000	21.273	-0.596	-0.596	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.001	0.010	22.627	-0.236	-0.236	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.028	0.024	16.239	-0.513	-0.513	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.810	-0.870	18.034	-15.473	-15.473	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.773	-0.853	19.665	-12.825	-12.825	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.070	-0.034	17.786	0.151	0.151	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.044	0.019	14.235	-0.653	-0.653	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.050	-0.019	16.561	-0.270	-0.270	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.787	0.869	19.705	12.955	12.955	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.000	0.026	18.645	0.500	0.500	0.000	0.000	0.000	0.000
27	A	27	MET	0	0.011	0.024	10.668	0.164	0.164	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.004	0.012	12.275	0.879	0.879	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.007	-0.021	13.031	-1.648	-1.648	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.009	-0.007	8.651	0.245	0.245	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.007	0.010	5.163	1.888	1.888	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.929	0.983	7.005	39.817	39.817	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.001	-0.013	8.276	-4.098	-4.098	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.013	0.017	10.197	2.288	2.288	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.019	-0.018	11.557	-1.233	-1.233	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.008	0.012	14.362	1.155	1.155	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.014	-0.018	16.880	0.459	0.459	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.900	0.955	20.111	12.893	12.893	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.030	0.024	23.952	-0.484	-0.484	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.021	0.006	26.921	0.178	0.178	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.809	-0.877	30.068	-9.059	-9.059	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.008	-0.009	30.487	0.045	0.045	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.007	0.002	32.958	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.008	-0.010	29.242	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.005	-0.009	32.533	0.140	0.140	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.023	0.016	33.073	-0.333	-0.333	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.765	0.822	31.898	9.916	9.916	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.027	0.022	34.474	0.163	0.163	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.002	0.001	37.076	0.013	0.013	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.030	-0.002	39.608	-0.162	-0.162	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.004	0.000	39.500	0.128	0.128	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.014	-0.009	41.599	0.139	0.139	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.859	0.951	45.208	7.166	7.166	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.874	-0.932	41.883	-7.703	-7.703	0.000	0.000	0.000	0.000
55	A	55	CYS	0	0.003	-0.003	39.086	-0.083	-0.083	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.003	0.012	42.663	0.147	0.147	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.002	-0.018	41.835	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.904	0.966	43.371	6.618	6.618	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.984	1.002	44.306	6.778	6.778	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.034	-0.015	39.111	-0.166	-0.166	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.920	-0.949	40.421	-7.297	-7.297	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.964	-0.992	42.419	-6.771	-6.771	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.830	-0.888	40.911	-7.441	-7.441	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.051	-0.019	36.182	-0.196	-0.196	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.013	0.015	35.904	-0.296	-0.296	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.819	0.903	32.645	9.051	9.051	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.035	0.021	34.849	0.016	0.016	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.001	0.001	30.062	-0.132	-0.132	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.774	0.905	32.212	8.822	8.822	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.831	0.916	28.184	9.684	9.684	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.018	-0.018	26.288	0.420	0.420	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.026	-0.011	28.324	0.336	0.336	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.059	0.028	30.216	0.238	0.238	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.013	-0.007	32.923	-0.286	-0.286	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.016	0.004	35.342	0.062	0.062	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.012	0.018	35.136	-0.286	-0.286	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.021	-0.005	31.153	0.122	0.122	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.012	0.000	33.669	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	79	HIS	0	-0.005	0.002	27.042	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.735	-0.859	30.324	-9.674	-9.674	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.016	-0.007	27.042	-0.333	-0.333	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.004	0.025	28.055	-0.296	-0.296	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.051	-0.049	27.288	-0.045	-0.045	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.021	-0.009	21.536	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.084	-0.041	22.400	0.366	0.366	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.028	0.011	18.086	-0.654	-0.654	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.013	-0.029	16.687	0.824	0.824	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.017	0.010	13.696	-1.405	-1.405	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.066	-0.003	13.955	1.069	1.069	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.029	0.010	12.548	-2.512	-2.512	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.076	0.045	13.506	1.802	1.802	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.800	0.922	15.406	14.428	14.428	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.015	-0.034	18.357	0.144	0.144	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.915	-0.959	13.584	-21.291	-21.291	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.054	-0.018	15.392	-0.072	-0.072	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.769	-0.870	17.093	-14.456	-14.456	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.927	0.966	19.236	11.837	11.837	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.110	-0.073	21.500	0.117	0.117	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.045	0.034	14.687	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.025	-0.004	16.685	-0.421	-0.421	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.055	-0.040	17.609	0.392	0.392	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.020	-0.004	18.933	0.409	0.409	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.006	0.010	13.443	0.229	0.229	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.024	0.009	17.409	0.187	0.187	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.018	-0.005	20.104	0.529	0.529	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.004	0.005	18.018	1.127	1.127	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.012	0.017	18.407	0.272	0.272	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.027	-0.019	20.129	0.496	0.496	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.015	-0.025	23.713	0.844	0.844	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.024	-0.007	20.889	0.389	0.389	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.043	-0.015	22.496	0.165	0.165	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.017	0.003	24.892	0.467	0.467	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.047	-0.029	27.148	0.530	0.530	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.011	0.004	27.456	-0.259	-0.259	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.043	-0.014	26.566	0.366	0.366	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.905	-0.960	27.939	-10.038	-10.038	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.009	-0.003	26.827	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.020	-0.006	28.816	0.378	0.378	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.017	-0.002	31.753	-0.043	-0.043	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.948	0.960	30.539	9.581	9.581	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.056	-0.036	27.321	-0.117	-0.117	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.754	-0.842	27.591	-10.371	-10.371	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.007	0.001	24.099	-0.087	-0.087	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.032	-0.018	28.839	0.242	0.242	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.049	0.039	30.166	-0.241	-0.241	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.871	0.936	32.694	9.332	9.332	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.041	-0.002	35.986	0.015	0.015	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.009	0.015	38.730	0.067	0.067	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.778	-0.865	42.106	-7.452	-7.452	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.033	-0.009	38.676	-0.119	-0.119	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.825	-0.923	36.874	-8.975	-8.975	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.865	0.930	35.092	8.394	8.394	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.811	0.898	31.566	9.655	9.655	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.041	0.018	28.627	0.140	0.140	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.024	-0.026	25.889	-0.483	-0.483	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.002	0.002	27.881	0.434	0.434	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.023	-0.011	24.077	-0.520	-0.520	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.020	-0.017	25.043	0.594	0.594	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.023	-0.021	20.586	-0.611	-0.611	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.908	0.946	23.151	12.111	12.111	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.811	-0.882	22.558	-14.344	-14.344	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.013	0.005	21.538	0.710	0.710	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.926	0.939	23.458	12.158	12.158	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.817	-0.906	18.656	-16.835	-16.835	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.841	0.912	16.810	17.268	17.268	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.024	0.017	18.120	1.308	1.308	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.002	-0.018	17.852	-1.242	-1.242	0.000	0.000	0.000	0.000
148	A	148	HIS	0	0.005	0.008	18.774	0.434	0.434	0.000	0.000	0.000	0.000
149	A	149	HIS	0	-0.032	-0.016	19.241	-0.346	-0.346	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.050	0.004	21.436	0.767	0.767	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.050	-0.004	23.152	-0.202	-0.202	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.011	0.027	22.257	0.299	0.299	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.001	0.009	26.169	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.028	0.020	25.101	0.161	0.161	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.007	-0.016	29.542	0.492	0.492	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.002	0.019	31.380	0.084	0.084	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.789	-0.891	33.091	-7.938	-7.938	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.049	-0.043	34.483	0.054	0.054	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.100	-0.055	37.481	0.181	0.181	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.847	0.902	36.702	8.626	8.626	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.006	-0.001	36.957	0.110	0.110	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.013	-0.014	39.407	0.097	0.097	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.017	0.002	42.367	0.274	0.274	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.061	-0.071	39.194	0.033	0.033	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.017	0.012	39.594	-0.091	-0.091	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.058	-0.025	43.445	0.193	0.193	0.000	0.000	0.000	0.000
167	A	167	PRO	0	-0.018	-0.004	46.949	-0.054	-0.054	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.820	-0.922	48.103	-6.529	-6.529	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.912	0.942	49.986	6.189	6.189	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.867	0.945	51.037	6.131	6.131	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.867	0.948	41.955	7.486	7.486	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.021	0.008	48.993	0.019	0.019	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.000	0.005	48.036	-0.179	-0.179	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.006	0.001	48.113	0.142	0.142	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.967	0.974	49.803	5.692	5.692	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.027	0.011	50.583	-0.093	-0.093	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.010	0.003	51.348	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.020	-0.012	47.863	0.053	0.053	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.014	0.006	51.093	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.004	0.004	46.161	-0.047	-0.047	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.869	0.932	41.096	7.548	7.548	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.013	0.001	39.932	-0.067	-0.067	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.907	0.950	34.659	8.934	8.934	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.063	-0.019	34.603	-0.218	-0.218	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.056	-0.025	34.892	0.378	0.378	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.009	0.005	32.923	-0.588	-0.588	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.010	-0.005	27.241	0.082	0.082	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.030	-0.029	31.495	0.095	0.095	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.870	-0.948	33.290	-8.636	-8.636	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.087	-0.050	32.889	0.223	0.223	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.049	0.027	29.026	-0.115	-0.115	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.037	-0.013	31.775	-0.223	-0.223	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.010	-0.006	31.993	0.216	0.216	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.035	0.004	26.002	-0.235	-0.235	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.015	0.001	25.008	0.135	0.135	0.000	0.000	0.000	0.000
196	A	196	HIS	0	0.045	0.040	20.497	0.071	0.071	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.811	-0.925	20.584	-13.790	-13.790	0.000	0.000	0.000	0.000
198	A	198	GLN	0	0.026	0.009	19.910	-0.685	-0.685	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.011	0.005	20.614	-0.491	-0.491	0.000	0.000	0.000	0.000
200	A	200	CYS	0	-0.068	-0.037	16.902	-0.640	-0.640	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.860	-0.932	14.809	-21.591	-21.591	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.004	0.001	15.989	-0.862	-0.862	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.019	-0.021	15.104	-0.366	-0.366	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.004	-0.003	11.721	-0.804	-0.804	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.814	-0.876	11.585	-25.928	-25.928	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.002	0.005	13.152	-0.715	-0.715	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.027	-0.026	7.991	-0.141	-0.141	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.017	-0.013	7.040	-2.518	-2.518	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.019	-0.013	9.395	-0.946	-0.946	0.000	0.000	0.000	0.000
210	A	210	HIS	0	-0.047	-0.016	12.215	1.867	1.867	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.039	-0.035	8.116	0.840	0.840	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.006	0.028	8.754	-1.655	-1.655	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.853	0.901	5.100	31.807	31.807	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.003	0.000	7.067	-2.144	-2.144	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.804	-0.871	8.200	-31.209	-31.209	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.019	-0.007	10.932	1.228	1.228	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.037	-0.011	14.050	0.513	0.513	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.030	0.008	16.764	0.659	0.659	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.005	-0.009	20.554	-0.250	-0.250	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.042	-0.014	23.017	0.410	0.410	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.920	0.958	17.822	15.632	15.632	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.051	0.033	17.827	-0.289	-0.289	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.014	0.014	13.938	-0.527	-0.527	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.924	-0.951	12.261	-20.978	-20.978	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.004	-0.020	12.829	-1.641	-1.641	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.025	0.007	15.370	1.173	1.173	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.041	-0.035	18.505	0.517	0.517	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.081	0.041	18.815	0.684	0.684	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.033	0.012	20.953	0.484	0.484	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.823	-0.902	23.961	-10.342	-10.342	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.058	-0.035	22.826	0.486	0.486	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.029	0.007	23.325	0.250	0.250	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.018	0.022	25.285	0.410	0.410	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.848	0.904	28.393	11.224	11.224	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.026	-0.002	26.030	0.207	0.207	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.032	0.007	28.101	0.126	0.126	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.073	-0.029	30.465	0.454	0.454	0.000	0.000	0.000	0.000
241	A	241	TRP	0	0.027	0.002	33.692	-0.042	-0.042	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.860	-0.954	37.027	-7.770	-7.770	0.000	0.000	0.000	0.000
243	A	243	TRP	0	-0.048	0.002	30.234	0.185	0.185	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.008	-0.028	31.585	-0.076	-0.076	0.000	0.000	0.000	0.000
245	A	245	PHE	0	-0.037	-0.022	35.019	0.077	0.077	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.068	0.045	38.863	0.032	0.032	0.000	0.000	0.000	0.000
247	A	247	GLN	0	-0.036	-0.032	40.416	0.248	0.248	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.013	0.008	44.162	-0.043	-0.043	0.000	0.000	0.000	0.000
249	A	249	PRO	0	-0.025	-0.001	45.596	0.086	0.086	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.023	0.017	48.110	0.124	0.124	0.000	0.000	0.000	0.000
251	A	251	PHE	0	-0.022	-0.014	48.422	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.035	-0.042	53.832	0.066	0.066	0.000	0.000	0.000	0.000
253	A	253	HIS	1	0.843	0.924	55.860	5.665	5.665	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.018	0.010	50.651	-0.118	-0.118	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.020	0.009	52.868	0.120	0.120	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.828	-0.920	50.356	-6.313	-6.313	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.859	-0.931	49.703	-5.997	-5.997	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.784	0.867	43.053	7.052	7.052	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.054	0.037	46.397	0.120	0.120	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.022	-0.037	45.245	-0.056	-0.056	0.000	0.000	0.000	0.000
261	A	261	TRP	0	-0.031	-0.011	41.864	-0.210	-0.210	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.016	0.004	41.100	-0.271	-0.271	0.000	0.000	0.000	0.000
263	A	263	GLY	0	-0.043	-0.012	42.973	0.211	0.211	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.014	0.002	44.029	-0.211	-0.211	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.800	-0.885	45.717	-6.875	-6.875	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.021	0.012	47.050	-0.158	-0.158	0.000	0.000	0.000	0.000
267	A	267	HIS	0	-0.001	-0.020	47.794	0.252	0.252	0.000	0.000	0.000	0.000
268	A	268	PHE	0	0.001	-0.017	50.490	-0.068	-0.068	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.753	-0.826	53.144	-5.799	-5.799	0.000	0.000	0.000	0.000
270	A	270	VAL	0	-0.008	-0.013	56.237	-0.030	-0.030	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.875	-0.920	58.856	-5.405	-5.405	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.919	0.947	61.549	5.095	5.095	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.036	0.029	63.240	0.010	0.010	0.000	0.000	0.000	0.000
274	A	274	HIS	0	-0.030	-0.011	58.479	-0.033	-0.033	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.016	0.011	53.055	0.051	0.051	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.073	-0.047	55.107	-0.093	-0.093	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.824	0.896	49.961	6.175	6.175	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.001	-0.005	50.006	0.106	0.106	0.000	0.000	0.000	0.000
279	A	279	GLN	0	0.015	0.015	42.946	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.009	-0.004	44.300	0.136	0.136	0.000	0.000	0.000	0.000
281	A	281	PHE	0	-0.012	0.002	41.620	-0.166	-0.166	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.017	-0.041	39.707	0.089	0.089	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.778	-0.861	38.908	-7.891	-7.891	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.042	0.023	38.594	-0.225	-0.225	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.007	-0.013	33.886	-0.228	-0.228	0.000	0.000	0.000	0.000
286	A	286	ASN	0	-0.044	-0.017	34.443	-0.599	-0.599	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.006	0.000	35.256	0.201	0.201	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.029	0.036	35.871	0.182	0.182	0.000	0.000	0.000	0.000
289	A	289	PRO	0	0.053	0.035	37.920	0.123	0.123	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.017	-0.001	41.207	0.217	0.217	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.796	-0.870	36.920	-8.817	-8.817	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.009	0.004	41.174	0.107	0.107	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.022	0.011	42.623	0.155	0.155	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.016	-0.021	43.744	0.163	0.163	0.000	0.000	0.000	0.000
295	A	295	GLY	0	-0.010	0.000	44.355	0.114	0.114	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.817	0.875	45.361	6.768	6.768	0.000	0.000	0.000	0.000
297	A	297	LEU	0	0.004	0.004	48.448	0.168	0.168	0.000	0.000	0.000	0.000
298	A	298	GLN	0	-0.067	-0.040	47.441	0.268	0.268	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.007	0.006	51.223	0.003	0.003	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.028	-0.002	53.553	0.118	0.118	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.007	-0.003	55.458	0.072	0.072	0.000	0.000	0.000	0.000
302	A	302	TYR	0	-0.053	-0.058	57.438	-0.130	-0.130	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.813	0.854	59.074	5.275	5.275	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.062	0.037	58.475	-0.082	-0.082	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.729	-0.834	57.703	-5.427	-5.427	0.000	0.000	0.000	0.000
306	A	306	MET	0	-0.030	-0.010	57.487	-0.097	-0.097	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.033	0.007	54.141	-0.127	-0.127	0.000	0.000	0.000	0.000
308	A	308	GLN	0	-0.050	-0.023	53.028	-0.048	-0.048	0.000	0.000	0.000	0.000
309	A	309	GLN	0	0.000	0.010	53.111	-0.038	-0.038	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.817	-0.898	51.104	-6.450	-6.450	0.000	0.000	0.000	0.000
311	A	311	CYS	0	-0.064	-0.019	48.858	-0.216	-0.216	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.853	-0.906	48.396	-6.242	-6.242	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.045	-0.016	49.414	-0.080	-0.080	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.034	-0.014	44.203	-0.129	-0.129	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.011	-0.010	44.271	-0.193	-0.193	0.000	0.000	0.000	0.000
316	A	316	VAL	0	-0.053	-0.023	44.373	-0.102	-0.102	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.901	-0.945	40.250	-7.973	-7.973	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.049	-0.035	37.680	-0.317	-0.317	0.000	0.000	0.000	0.000
319	A	319	PRO	0	0.040	0.026	39.796	0.124	0.124	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.955	-0.990	36.482	-8.485	-8.485	0.000	0.000	0.000	0.000
321	A	321	GLN	0	-0.092	-0.044	37.154	-0.134	-0.134	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.869	-0.924	41.826	-6.633	-6.633	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.825	0.899	44.609	7.167	7.167	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.860	-0.951	40.975	-7.725	-7.725	0.000	0.000	0.000	0.000
325	A	325	LEU	0	0.011	0.010	44.338	0.149	0.149	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.893	0.939	47.134	6.670	6.670	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.826	-0.891	48.328	-6.616	-6.616	0.000	0.000	0.000	0.000
328	A	328	LEU	0	-0.001	-0.005	45.612	0.117	0.117	0.000	0.000	0.000	0.000
329	A	329	SER	0	-0.015	-0.033	50.082	0.161	0.161	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.006	-0.013	52.953	0.127	0.127	0.000	0.000	0.000	0.000
331	A	331	TRP	0	-0.074	-0.024	50.926	0.089	0.089	0.000	0.000	0.000	0.000
332	A	332	MET	0	-0.025	-0.016	51.450	0.104	0.104	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.002	0.008	55.463	0.105	0.105	0.000	0.000	0.000	0.000
334	A	334	GLY	0	-0.022	-0.002	58.233	0.119	0.119	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.087	-0.048	56.209	0.084	0.084	0.000	0.000	0.000	0.000
336	A	336	VAL	0	-0.048	-0.025	56.780	0.031	0.031	0.000	0.000	0.000	0.000
337	A	337	ARG	0	0.059	0.068	59.284	0.140	0.140	0.000	0.000	0.000	0.000

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