FMO DATABASE

FMODB ID: KKNM3

Calculation Name: 2CXV-A-Xray547

Preferred Name:

Target Type:

Ligand Name: n-[(benzyloxy)carbonyl]-l-alanine

Ligand 3-letter code: BBL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CXV

Chain ID: A

ChEMBL ID:

UniProt ID: P13901

Base Structure: X-ray

Registration Date: 2025-10-03

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	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2503862.33905
FMO2-HF: Nuclear repulsion	2421850.233461
FMO2-HF: Total energy	-82012.105589
FMO2-MP2: Total energy	-82249.593016

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.
6.602	13.224	8.84	-6.551	-8.912	-0.045

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 : 0.873 / q_NPA : 0.921

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	0.019	0.019	2.950	5.260	7.402	0.089	-0.952	-1.279	0.000
4	A	4	GLU	-1	-0.896	-0.941	2.394	-43.570	-41.384	1.871	-1.371	-2.685	0.007
5	A	5	ILE	0	-0.019	0.001	3.825	6.937	7.379	0.001	-0.114	-0.331	0.000
181	A	181	GLN	0	0.042	0.011	3.097	-7.362	-6.782	0.025	-0.158	-0.447	-0.001
184	A	184	GLN	0	0.003	-0.008	4.512	2.057	2.103	-0.001	-0.004	-0.041	0.000
185	A	185	ASN	0	-0.080	-0.048	2.289	-39.445	-38.231	6.856	-3.946	-4.124	-0.051
186	A	186	ALA	0	0.037	0.027	4.871	1.789	1.801	-0.001	-0.006	-0.005	0.000
6	A	6	ALA	0	0.029	0.007	6.004	6.531	6.531	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.009	0.008	7.220	4.293	4.293	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.072	-0.042	7.605	3.956	3.956	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.031	0.013	10.023	2.579	2.579	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.972	0.979	11.745	22.743	22.743	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.871	0.944	13.088	20.001	20.001	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.026	-0.033	14.680	1.301	1.301	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.042	0.002	15.653	0.854	0.854	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.021	-0.004	18.103	0.374	0.374	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.072	-0.044	21.300	0.041	0.041	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.037	0.020	24.592	0.271	0.271	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.027	-0.002	27.121	0.014	0.014	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.002	30.761	0.033	0.033	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.019	0.007	34.212	0.040	0.040	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.855	-0.927	37.755	-7.418	-7.418	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.922	0.959	40.398	7.659	7.659	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.037	-0.023	41.606	0.063	0.063	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.044	0.044	41.765	0.131	0.131	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.033	-0.025	38.314	-0.147	-0.147	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.033	-0.008	32.492	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.953	0.991	33.671	8.919	8.919	0.000	0.000	0.000	0.000
27	A	27	TRP	0	0.025	-0.012	28.485	-0.247	-0.247	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.056	-0.017	29.130	0.109	0.109	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.041	-0.017	24.514	-0.213	-0.213	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.010	0.042	20.375	-0.178	-0.178	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.043	0.017	21.947	0.378	0.378	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.008	0.004	14.597	-0.535	-0.535	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.040	0.025	18.808	0.484	0.484	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.024	-0.023	16.617	-1.413	-1.413	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.937	0.944	17.409	14.128	14.128	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.845	-0.907	20.042	-12.880	-12.880	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.786	-0.873	22.762	-11.803	-11.803	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.061	0.031	22.971	0.420	0.420	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.032	-0.026	21.355	-0.865	-0.865	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.004	0.008	17.924	0.334	0.334	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.034	0.000	21.734	-0.356	-0.356	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.010	-0.003	22.811	0.262	0.262	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.012	-0.006	25.606	0.456	0.456	0.000	0.000	0.000	0.000
44	A	44	HIS	1	0.795	0.872	26.276	11.988	11.988	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.047	-0.023	28.209	0.260	0.260	0.000	0.000	0.000	0.000
46	A	46	TYR	0	0.041	0.004	29.340	0.068	0.068	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.893	0.962	32.539	9.808	9.808	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.026	-0.012	32.351	0.142	0.142	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.813	-0.896	36.350	-8.387	-8.387	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.850	0.911	38.841	7.025	7.025	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.810	-0.904	41.260	-7.235	-7.235	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.061	0.022	35.060	-0.055	-0.055	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.927	-0.972	38.009	-8.220	-8.220	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.026	-0.016	39.192	0.040	0.040	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.074	-0.009	37.469	0.154	0.154	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.896	-0.948	36.350	-8.581	-8.581	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.002	-0.017	31.378	-0.124	-0.124	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.005	-0.013	31.309	0.094	0.094	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.028	0.006	25.690	-0.343	-0.343	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.009	0.005	26.145	0.045	0.045	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.997	0.989	20.565	13.504	13.504	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.012	-0.011	22.512	0.090	0.090	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.015	0.012	23.129	0.131	0.131	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.045	-0.014	26.207	0.506	0.506	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.026	-0.017	27.333	-0.385	-0.385	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.021	0.007	26.723	0.024	0.024	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.026	-0.016	30.695	-0.206	-0.206	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.005	-0.001	32.019	-0.051	-0.051	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.050	0.047	34.780	-0.068	-0.068	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.007	-0.004	34.864	-0.164	-0.164	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.041	0.023	35.693	-0.142	-0.142	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.086	-0.036	36.544	0.155	0.155	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.023	-0.010	31.023	-0.233	-0.233	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.015	-0.001	31.253	0.159	0.159	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.026	-0.015	29.679	-0.449	-0.449	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.025	0.021	27.631	0.485	0.485	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.032	-0.023	27.695	-0.315	-0.315	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.012	-0.023	21.904	-0.099	-0.099	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.863	-0.922	25.255	-11.695	-11.695	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.019	-0.014	27.560	0.299	0.299	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.014	0.018	30.424	-0.178	-0.178	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.020	-0.015	30.770	-0.107	-0.107	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.077	0.005	26.021	-0.427	-0.427	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.759	-0.834	25.972	-12.280	-12.280	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.034	-0.007	21.295	0.122	0.122	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.018	0.004	24.727	0.165	0.165	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.009	0.007	21.650	-0.720	-0.720	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.015	-0.009	25.057	0.583	0.583	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.869	0.926	26.025	10.475	10.475	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.012	-0.007	27.242	0.427	0.427	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.017	0.001	28.599	-0.212	-0.212	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.023	-0.006	30.928	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.052	-0.009	24.640	-0.072	-0.072	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.041	-0.027	24.078	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.874	0.943	21.504	13.377	13.377	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.012	0.007	18.320	-0.494	-0.494	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.902	0.954	11.107	24.640	24.640	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.775	-0.857	16.315	-17.962	-17.962	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.037	-0.023	12.046	-1.596	-1.596	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.009	-0.003	12.951	-1.258	-1.258	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.036	-0.033	13.076	-0.405	-0.405	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.020	-0.008	7.738	-3.554	-3.554	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.001	0.011	9.624	-2.134	-2.134	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.026	0.003	12.127	-0.511	-0.511	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.991	1.006	12.884	20.882	20.882	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.957	0.955	15.923	13.568	13.568	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.012	-0.005	18.858	0.331	0.331	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.845	-0.932	13.543	-21.080	-21.080	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.006	0.005	15.030	-0.909	-0.909	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.056	0.008	16.173	-0.657	-0.657	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.843	0.924	11.851	23.239	23.239	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.002	0.001	12.350	-1.797	-1.797	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.016	0.026	13.339	0.019	0.019	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.044	-0.027	16.133	0.501	0.501	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.896	0.961	11.230	22.047	22.047	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.048	0.035	10.829	0.693	0.693	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.022	0.027	9.933	-2.324	-2.324	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.049	-0.031	9.402	-0.142	-0.142	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.052	0.053	11.266	-1.285	-1.285	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.041	-0.010	9.741	0.136	0.136	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.017	-0.025	13.039	0.902	0.902	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.059	-0.033	16.413	-0.303	-0.303	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.048	0.031	19.197	0.360	0.360	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.006	-0.007	22.730	0.043	0.043	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.038	0.024	21.350	0.365	0.365	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.029	-0.005	20.344	-0.466	-0.466	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.053	-0.043	15.361	-0.301	-0.301	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.034	-0.015	15.639	0.232	0.232	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.015	-0.007	9.068	-1.175	-1.175	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.029	0.019	12.742	0.498	0.498	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.018	-0.013	12.888	-1.490	-1.490	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.867	-0.944	13.441	-17.385	-17.385	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.022	-0.027	14.094	-1.169	-1.169	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.072	-0.055	15.729	-0.308	-0.308	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.013	0.028	13.581	1.064	1.064	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.884	0.934	17.079	14.452	14.452	0.000	0.000	0.000	0.000
137	A	137	MET	0	0.011	0.014	19.121	-0.518	-0.518	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.852	-0.904	21.776	-11.371	-11.371	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.901	-0.976	24.838	-12.769	-12.769	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.869	0.919	27.003	10.181	10.181	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.005	0.020	25.943	0.048	0.048	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.009	-0.014	28.069	0.100	0.100	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.061	-0.066	26.681	-0.266	-0.266	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.018	0.020	30.227	0.139	0.139	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.027	0.014	31.142	-0.587	-0.587	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.884	0.937	32.693	9.405	9.405	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.880	0.960	34.320	7.813	7.813	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.048	-0.051	36.197	-0.162	-0.162	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.825	-0.876	38.250	-7.779	-7.779	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.020	-0.007	38.703	0.155	0.155	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.064	-0.059	39.365	-0.090	-0.090	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.005	-0.019	36.218	-0.213	-0.213	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.026	-0.009	35.287	0.224	0.224	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.888	-0.941	34.570	-9.347	-9.347	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.051	-0.016	30.427	0.126	0.126	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.006	-0.005	30.908	-0.080	-0.080	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.030	0.006	25.794	0.103	0.103	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.800	-0.883	27.462	-10.518	-10.518	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.009	-0.007	22.589	-0.975	-0.975	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.010	0.006	21.634	-0.442	-0.442	0.000	0.000	0.000	0.000
161	A	161	TRP	0	-0.005	-0.017	15.662	0.043	0.043	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.885	0.924	19.691	12.745	12.745	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.076	0.049	17.681	-0.433	-0.433	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.918	0.964	18.653	13.992	13.992	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.045	0.007	18.578	-1.045	-1.045	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.836	-0.887	19.953	-12.018	-12.018	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.010	-0.011	20.415	-0.820	-0.820	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.021	-0.030	22.440	0.632	0.632	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.032	-0.008	24.320	-0.328	-0.328	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.025	0.023	25.282	-0.170	-0.170	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.016	0.031	19.535	-0.386	-0.386	0.000	0.000	0.000	0.000
172	A	172	CYS	0	0.003	0.021	20.315	-0.628	-0.628	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.053	0.005	20.992	0.117	0.117	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.028	0.002	17.269	-0.570	-0.570	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.003	-0.002	12.893	0.538	0.538	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.035	-0.003	12.840	-1.215	-1.215	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.014	0.004	6.943	-0.759	-0.759	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.067	0.035	7.891	0.606	0.606	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.006	-0.022	6.069	-6.983	-6.983	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.027	-0.004	5.760	-5.569	-5.569	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.051	-0.040	5.477	1.133	1.133	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.011	0.004	7.933	3.010	3.010	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.013	-0.012	7.944	0.361	0.361	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.004	-0.005	10.645	1.185	1.185	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.063	0.026	13.372	1.688	1.688	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.025	0.009	15.480	-1.224	-1.224	0.000	0.000	0.000	0.000
191	A	191	HIS	0	0.025	0.012	18.222	0.819	0.819	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.012	-0.009	20.024	0.425	0.425	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.049	0.012	23.415	0.659	0.659	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.013	-0.016	23.347	-0.742	-0.742	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.025	0.023	24.783	0.472	0.472	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.009	-0.011	26.654	-0.137	-0.137	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.026	-0.027	24.371	0.140	0.140	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.092	-0.029	22.600	-0.541	-0.541	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.028	-0.006	18.186	0.365	0.365	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.032	0.008	20.992	-0.185	-0.185	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.022	0.006	17.879	-0.092	-0.092	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.833	0.937	19.824	13.489	13.489	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.048	-0.022	17.361	-0.917	-0.917	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.002	-0.009	17.236	0.863	0.863	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.022	-0.044	16.326	-0.937	-0.937	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.030	-0.034	12.593	1.776	1.776	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.785	-0.888	17.212	-16.013	-16.013	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.010	0.030	20.280	0.508	0.508	0.000	0.000	0.000	0.000
209	A	209	PHE	0	0.007	-0.005	16.369	0.289	0.289	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.070	-0.033	21.626	0.134	0.134	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.045	-0.016	24.391	0.363	0.363	0.000	0.000	0.000	0.000
212	A	212	ILE	-1	-0.910	-0.940	25.080	-11.814	-11.814	0.000	0.000	0.000	0.000

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