FMO DATABASE

FMODB ID: 74GGK

Calculation Name: 2AAI-B-Xray547

Preferred Name: Ricin

Target Type: SINGLE PROTEIN

Ligand 3-letter code: NAG | NDG | BGC | BMA | GAL | MAN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AAI

Chain ID: B

ChEMBL ID: CHEMBL4756

UniProt ID: P02879

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	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3379706.7298
FMO2-HF: Nuclear repulsion	3276713.331063
FMO2-HF: Total energy	-102993.398738
FMO2-MP2: Total energy	-103289.6644

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(B:1:ALA)

Summations of interaction energy for fragment #1(B:1:ALA)

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.
-23.406	-22.463	-0.01	-0.556	-0.377	-0.002

Interaction energy analysis for fragmet #1(B:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.814 / q_NPA : 0.894

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	B	3	VAL	0	0.001	0.005	3.839	-5.560	-4.617	-0.010	-0.556	-0.377	-0.002
4	B	4	CYS	0	-0.030	-0.032	6.291	-1.448	-1.448	0.000	0.000	0.000	0.000
5	B	5	MET	0	0.017	0.020	6.420	3.355	3.355	0.000	0.000	0.000	0.000
6	B	6	ASP	-1	-0.914	-0.942	9.502	-21.599	-21.599	0.000	0.000	0.000	0.000
7	B	7	PRO	0	-0.021	-0.013	12.454	0.887	0.887	0.000	0.000	0.000	0.000
8	B	8	GLU	-1	-0.788	-0.900	14.908	-14.773	-14.773	0.000	0.000	0.000	0.000
9	B	9	PRO	0	-0.032	-0.001	17.739	0.584	0.584	0.000	0.000	0.000	0.000
10	B	10	ILE	0	0.002	-0.005	20.142	0.574	0.574	0.000	0.000	0.000	0.000
11	B	11	VAL	0	-0.051	-0.024	23.182	-0.036	-0.036	0.000	0.000	0.000	0.000
12	B	12	ARG	1	0.911	0.958	25.266	10.596	10.596	0.000	0.000	0.000	0.000
13	B	13	ILE	0	-0.006	-0.003	26.900	-0.430	-0.430	0.000	0.000	0.000	0.000
14	B	14	VAL	0	0.015	0.004	29.039	0.444	0.444	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.080	0.030	30.720	-0.313	-0.313	0.000	0.000	0.000	0.000
16	B	16	ARG	1	0.826	0.915	33.374	7.849	7.849	0.000	0.000	0.000	0.000
17	B	17	ASN	0	-0.029	-0.024	36.950	0.069	0.069	0.000	0.000	0.000	0.000
18	B	18	GLY	0	0.029	0.026	34.692	0.104	0.104	0.000	0.000	0.000	0.000
19	B	19	LEU	0	-0.051	-0.014	35.682	-0.016	-0.016	0.000	0.000	0.000	0.000
20	B	20	CYS	0	-0.011	0.011	33.307	-0.417	-0.417	0.000	0.000	0.000	0.000
21	B	21	VAL	0	0.019	0.016	31.892	0.335	0.335	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.786	-0.874	33.663	-8.573	-8.573	0.000	0.000	0.000	0.000
23	B	23	VAL	0	-0.013	-0.002	35.209	0.123	0.123	0.000	0.000	0.000	0.000
24	B	24	ARG	1	0.914	0.944	37.862	7.422	7.422	0.000	0.000	0.000	0.000
25	B	25	ASP	-1	-0.904	-0.957	41.704	-7.108	-7.108	0.000	0.000	0.000	0.000
26	B	26	GLY	0	-0.028	-0.004	39.349	0.052	0.052	0.000	0.000	0.000	0.000
27	B	27	ARG	1	0.903	0.959	39.994	7.023	7.023	0.000	0.000	0.000	0.000
28	B	28	PHE	0	0.058	0.012	34.842	-0.078	-0.078	0.000	0.000	0.000	0.000
29	B	29	HIS	0	0.016	0.019	39.232	-0.174	-0.174	0.000	0.000	0.000	0.000
30	B	30	ASN	0	0.045	0.007	39.249	-0.239	-0.239	0.000	0.000	0.000	0.000
31	B	31	GLY	0	0.052	0.021	40.372	0.219	0.219	0.000	0.000	0.000	0.000
32	B	32	ASN	0	-0.074	-0.031	40.769	0.277	0.277	0.000	0.000	0.000	0.000
33	B	33	ALA	0	0.011	0.006	40.266	-0.211	-0.211	0.000	0.000	0.000	0.000
34	B	34	ILE	0	-0.005	0.007	35.115	-0.079	-0.079	0.000	0.000	0.000	0.000
35	B	35	GLN	0	-0.025	-0.024	38.335	0.393	0.393	0.000	0.000	0.000	0.000
36	B	36	LEU	0	0.026	0.025	36.623	-0.267	-0.267	0.000	0.000	0.000	0.000
37	B	37	TRP	0	0.000	-0.008	37.962	0.365	0.365	0.000	0.000	0.000	0.000
38	B	38	PRO	0	0.047	0.016	37.858	-0.259	-0.259	0.000	0.000	0.000	0.000
39	B	40	LYS	1	0.829	0.894	36.004	8.618	8.618	0.000	0.000	0.000	0.000
40	B	41	SER	0	0.018	0.011	34.815	-0.383	-0.383	0.000	0.000	0.000	0.000
41	B	42	ASN	0	-0.027	-0.027	34.567	0.038	0.038	0.000	0.000	0.000	0.000
42	B	43	THR	0	0.019	0.006	30.267	-0.254	-0.254	0.000	0.000	0.000	0.000
43	B	44	ASP	-1	-0.787	-0.861	32.826	-8.522	-8.522	0.000	0.000	0.000	0.000
44	B	45	ALA	0	0.032	-0.004	32.113	-0.144	-0.144	0.000	0.000	0.000	0.000
45	B	46	ASN	0	-0.071	-0.021	32.606	-0.311	-0.311	0.000	0.000	0.000	0.000
46	B	47	GLN	0	0.008	0.004	33.188	-0.077	-0.077	0.000	0.000	0.000	0.000
47	B	48	LEU	0	-0.050	-0.017	28.302	-0.298	-0.298	0.000	0.000	0.000	0.000
48	B	49	TRP	0	-0.029	-0.031	27.466	0.112	0.112	0.000	0.000	0.000	0.000
49	B	50	THR	0	-0.031	-0.021	22.736	-0.416	-0.416	0.000	0.000	0.000	0.000
50	B	51	LEU	0	-0.001	0.002	21.131	0.457	0.457	0.000	0.000	0.000	0.000
51	B	52	LYS	1	0.855	0.923	20.875	13.419	13.419	0.000	0.000	0.000	0.000
52	B	53	ARG	1	1.021	1.001	15.387	19.589	19.589	0.000	0.000	0.000	0.000
53	B	54	ASP	-1	-0.829	-0.884	19.315	-13.177	-13.177	0.000	0.000	0.000	0.000
54	B	55	ASN	0	-0.020	-0.013	21.401	0.372	0.372	0.000	0.000	0.000	0.000
55	B	56	THR	0	-0.050	-0.031	23.545	0.690	0.690	0.000	0.000	0.000	0.000
56	B	57	ILE	0	0.037	0.023	24.869	-0.475	-0.475	0.000	0.000	0.000	0.000
57	B	58	ARG	1	0.875	0.917	26.766	12.300	12.300	0.000	0.000	0.000	0.000
58	B	59	SER	0	0.033	0.035	28.295	-0.129	-0.129	0.000	0.000	0.000	0.000
59	B	60	ASN	0	-0.025	-0.029	30.997	0.051	0.051	0.000	0.000	0.000	0.000
60	B	61	GLY	0	-0.007	0.001	29.706	0.246	0.246	0.000	0.000	0.000	0.000
61	B	62	LYS	1	0.882	0.956	30.761	8.926	8.926	0.000	0.000	0.000	0.000
62	B	63	CYS	0	-0.034	-0.033	30.286	-0.409	-0.409	0.000	0.000	0.000	0.000
63	B	64	LEU	0	0.036	0.028	30.320	0.444	0.444	0.000	0.000	0.000	0.000
64	B	65	THR	0	-0.009	-0.011	31.926	-0.305	-0.305	0.000	0.000	0.000	0.000
65	B	66	THR	0	-0.013	-0.012	34.635	0.269	0.269	0.000	0.000	0.000	0.000
66	B	67	TYR	0	-0.005	-0.005	36.791	0.051	0.051	0.000	0.000	0.000	0.000
67	B	68	GLY	0	0.030	0.010	39.670	0.142	0.142	0.000	0.000	0.000	0.000
68	B	69	TYR	0	-0.048	-0.026	35.245	-0.055	-0.055	0.000	0.000	0.000	0.000
69	B	70	SER	0	-0.008	-0.019	39.380	0.196	0.196	0.000	0.000	0.000	0.000
70	B	71	PRO	0	0.004	-0.007	41.241	-0.075	-0.075	0.000	0.000	0.000	0.000
71	B	72	GLY	0	-0.003	0.013	41.979	0.197	0.197	0.000	0.000	0.000	0.000
72	B	73	VAL	0	-0.055	-0.005	40.387	0.128	0.128	0.000	0.000	0.000	0.000
73	B	74	TYR	0	-0.034	-0.038	40.887	-0.155	-0.155	0.000	0.000	0.000	0.000
74	B	75	VAL	0	-0.012	-0.003	34.816	-0.099	-0.099	0.000	0.000	0.000	0.000
75	B	76	MET	0	-0.023	0.002	37.535	0.259	0.259	0.000	0.000	0.000	0.000
76	B	77	ILE	0	-0.015	0.004	33.932	-0.324	-0.324	0.000	0.000	0.000	0.000
77	B	78	TYR	0	0.023	-0.018	35.484	0.345	0.345	0.000	0.000	0.000	0.000
78	B	79	ASP	-1	-0.819	-0.899	34.812	-9.428	-9.428	0.000	0.000	0.000	0.000
79	B	81	ASN	0	-0.047	-0.021	32.435	-0.420	-0.420	0.000	0.000	0.000	0.000
80	B	82	THR	0	-0.050	-0.025	34.290	0.225	0.225	0.000	0.000	0.000	0.000
81	B	83	ALA	0	-0.012	0.004	34.612	0.213	0.213	0.000	0.000	0.000	0.000
82	B	84	ALA	0	0.032	0.022	35.514	-0.136	-0.136	0.000	0.000	0.000	0.000
83	B	85	THR	0	0.050	0.021	31.059	-0.279	-0.279	0.000	0.000	0.000	0.000
84	B	86	ASP	-1	-0.847	-0.906	31.085	-9.878	-9.878	0.000	0.000	0.000	0.000
85	B	87	ALA	0	0.018	0.015	32.103	0.044	0.044	0.000	0.000	0.000	0.000
86	B	88	THR	0	-0.068	-0.046	30.524	-0.075	-0.075	0.000	0.000	0.000	0.000
87	B	89	ARG	1	0.821	0.926	26.398	11.707	11.707	0.000	0.000	0.000	0.000
88	B	90	TRP	0	0.013	-0.024	26.871	0.438	0.438	0.000	0.000	0.000	0.000
89	B	91	GLN	0	0.006	0.014	23.252	-0.306	-0.306	0.000	0.000	0.000	0.000
90	B	92	ILE	0	0.008	-0.009	22.629	0.639	0.639	0.000	0.000	0.000	0.000
91	B	93	TRP	0	-0.034	-0.018	22.205	-0.388	-0.388	0.000	0.000	0.000	0.000
92	B	94	ASP	-1	-0.849	-0.927	19.667	-15.624	-15.624	0.000	0.000	0.000	0.000
93	B	95	ASN	0	-0.026	-0.021	22.752	0.262	0.262	0.000	0.000	0.000	0.000
94	B	96	GLY	0	0.094	0.062	25.778	0.548	0.548	0.000	0.000	0.000	0.000
95	B	97	THR	0	-0.019	-0.001	27.272	0.553	0.553	0.000	0.000	0.000	0.000
96	B	98	ILE	0	-0.007	0.010	26.992	-0.489	-0.489	0.000	0.000	0.000	0.000
97	B	99	ILE	0	-0.005	-0.003	27.357	0.554	0.554	0.000	0.000	0.000	0.000
98	B	100	ASN	0	0.054	0.031	28.799	-0.530	-0.530	0.000	0.000	0.000	0.000
99	B	101	PRO	0	-0.017	0.006	27.685	0.270	0.270	0.000	0.000	0.000	0.000
100	B	102	ARG	1	0.854	0.901	30.428	9.320	9.320	0.000	0.000	0.000	0.000
101	B	103	SER	0	0.019	0.011	34.053	0.226	0.226	0.000	0.000	0.000	0.000
102	B	104	SER	0	0.014	-0.001	33.094	-0.394	-0.394	0.000	0.000	0.000	0.000
103	B	105	LEU	0	-0.026	0.002	34.201	0.259	0.259	0.000	0.000	0.000	0.000
104	B	106	VAL	0	0.023	0.000	31.672	-0.339	-0.339	0.000	0.000	0.000	0.000
105	B	107	LEU	0	0.016	0.019	31.496	0.366	0.366	0.000	0.000	0.000	0.000
106	B	108	ALA	0	-0.008	-0.002	34.094	-0.080	-0.080	0.000	0.000	0.000	0.000
107	B	109	ALA	0	0.052	0.031	36.970	0.094	0.094	0.000	0.000	0.000	0.000
108	B	110	THR	0	0.025	0.013	39.380	0.043	0.043	0.000	0.000	0.000	0.000
109	B	111	SER	0	0.012	0.011	42.651	0.122	0.122	0.000	0.000	0.000	0.000
110	B	112	GLY	0	0.045	0.011	41.748	-0.209	-0.209	0.000	0.000	0.000	0.000
111	B	113	ASN	0	0.000	0.007	42.809	-0.042	-0.042	0.000	0.000	0.000	0.000
112	B	114	SER	0	0.051	0.032	42.813	-0.210	-0.210	0.000	0.000	0.000	0.000
113	B	115	GLY	0	0.004	0.000	42.711	0.195	0.195	0.000	0.000	0.000	0.000
114	B	116	THR	0	-0.093	-0.049	42.007	0.138	0.138	0.000	0.000	0.000	0.000
115	B	117	THR	0	-0.002	-0.008	41.342	-0.180	-0.180	0.000	0.000	0.000	0.000
116	B	118	LEU	0	0.001	0.013	35.008	0.056	0.056	0.000	0.000	0.000	0.000
117	B	119	THR	0	-0.021	-0.029	38.975	0.083	0.083	0.000	0.000	0.000	0.000
118	B	120	VAL	0	0.019	0.024	35.389	-0.292	-0.292	0.000	0.000	0.000	0.000
119	B	121	GLN	0	-0.006	0.005	37.442	0.351	0.351	0.000	0.000	0.000	0.000
120	B	122	THR	0	0.046	0.013	37.286	-0.254	-0.254	0.000	0.000	0.000	0.000
121	B	123	ASN	0	-0.026	0.000	32.202	0.180	0.180	0.000	0.000	0.000	0.000
122	B	124	ILE	0	-0.023	-0.013	36.041	0.074	0.074	0.000	0.000	0.000	0.000
123	B	125	TYR	0	0.023	0.004	29.886	-0.077	-0.077	0.000	0.000	0.000	0.000
124	B	126	ALA	0	0.037	0.033	34.874	0.028	0.028	0.000	0.000	0.000	0.000
125	B	127	VAL	0	0.016	0.027	35.549	-0.279	-0.279	0.000	0.000	0.000	0.000
126	B	128	SER	0	-0.046	-0.026	36.218	-0.207	-0.207	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.023	-0.023	34.500	-0.036	-0.036	0.000	0.000	0.000	0.000
128	B	130	GLY	0	0.011	0.027	31.741	-0.302	-0.302	0.000	0.000	0.000	0.000
129	B	131	TRP	0	-0.070	-0.067	29.135	0.301	0.301	0.000	0.000	0.000	0.000
130	B	132	LEU	0	0.047	0.024	24.451	-0.357	-0.357	0.000	0.000	0.000	0.000
131	B	133	PRO	0	-0.012	-0.003	22.684	0.383	0.383	0.000	0.000	0.000	0.000
132	B	134	THR	0	-0.002	-0.007	23.773	-0.692	-0.692	0.000	0.000	0.000	0.000
133	B	135	ASN	0	0.025	-0.005	24.544	0.756	0.756	0.000	0.000	0.000	0.000
134	B	136	ASN	0	-0.052	-0.016	26.735	0.744	0.744	0.000	0.000	0.000	0.000
135	B	137	THR	0	0.059	0.013	28.454	0.012	0.012	0.000	0.000	0.000	0.000
136	B	138	GLN	0	-0.016	0.003	31.800	0.355	0.355	0.000	0.000	0.000	0.000
137	B	139	PRO	0	-0.028	0.004	31.463	-0.308	-0.308	0.000	0.000	0.000	0.000
138	B	140	PHE	0	-0.001	0.002	28.230	0.107	0.107	0.000	0.000	0.000	0.000
139	B	141	VAL	0	-0.011	-0.012	31.261	0.188	0.188	0.000	0.000	0.000	0.000
140	B	142	THR	0	-0.029	-0.002	30.705	-0.201	-0.201	0.000	0.000	0.000	0.000
141	B	143	THR	0	0.035	0.022	33.791	0.403	0.403	0.000	0.000	0.000	0.000
142	B	144	ILE	0	-0.043	-0.010	33.911	-0.303	-0.303	0.000	0.000	0.000	0.000
143	B	145	VAL	0	0.027	0.011	34.443	0.318	0.318	0.000	0.000	0.000	0.000
144	B	146	GLY	0	0.039	0.012	34.715	-0.301	-0.301	0.000	0.000	0.000	0.000
145	B	147	LEU	0	0.003	0.014	36.711	0.001	0.001	0.000	0.000	0.000	0.000
146	B	148	TYR	0	-0.072	-0.052	39.291	0.111	0.111	0.000	0.000	0.000	0.000
147	B	149	GLY	0	0.017	0.023	37.684	0.100	0.100	0.000	0.000	0.000	0.000
148	B	150	LEU	0	-0.036	-0.008	38.744	0.072	0.072	0.000	0.000	0.000	0.000
149	B	151	CYS	0	0.001	0.015	39.187	-0.312	-0.312	0.000	0.000	0.000	0.000
150	B	152	LEU	0	-0.020	-0.007	38.023	0.230	0.230	0.000	0.000	0.000	0.000
151	B	153	GLN	0	-0.001	-0.014	40.597	-0.143	-0.143	0.000	0.000	0.000	0.000
152	B	154	ALA	0	0.001	0.001	43.614	0.057	0.057	0.000	0.000	0.000	0.000
153	B	155	ASN	0	-0.019	-0.016	45.460	0.045	0.045	0.000	0.000	0.000	0.000
154	B	156	SER	0	-0.006	-0.012	49.225	0.092	0.092	0.000	0.000	0.000	0.000
155	B	157	GLY	0	0.027	0.017	48.586	-0.110	-0.110	0.000	0.000	0.000	0.000
156	B	158	GLN	0	0.004	0.008	47.881	-0.109	-0.109	0.000	0.000	0.000	0.000
157	B	159	VAL	0	0.004	0.004	42.092	-0.044	-0.044	0.000	0.000	0.000	0.000
158	B	160	TRP	0	-0.037	-0.023	45.037	0.141	0.141	0.000	0.000	0.000	0.000
159	B	161	ILE	0	0.006	0.010	39.632	-0.120	-0.120	0.000	0.000	0.000	0.000
160	B	162	GLU	-1	-0.826	-0.911	43.652	-6.400	-6.400	0.000	0.000	0.000	0.000
161	B	163	ASP	-1	-0.865	-0.935	43.579	-7.040	-7.040	0.000	0.000	0.000	0.000
162	B	165	SER	0	-0.006	0.004	42.537	-0.040	-0.040	0.000	0.000	0.000	0.000
163	B	166	SER	0	0.008	-0.022	41.197	0.040	0.040	0.000	0.000	0.000	0.000
164	B	167	GLU	-1	-0.993	-0.995	42.678	-6.792	-6.792	0.000	0.000	0.000	0.000
165	B	168	LYS	1	0.890	0.982	45.213	6.753	6.753	0.000	0.000	0.000	0.000
166	B	169	ALA	0	-0.021	-0.033	46.193	-0.050	-0.050	0.000	0.000	0.000	0.000
167	B	170	GLU	-1	-0.816	-0.910	42.904	-7.549	-7.549	0.000	0.000	0.000	0.000
168	B	171	GLN	0	-0.030	-0.041	41.108	-0.117	-0.117	0.000	0.000	0.000	0.000
169	B	172	GLN	0	0.003	0.027	38.558	-0.277	-0.277	0.000	0.000	0.000	0.000
170	B	173	TRP	0	-0.032	-0.048	36.197	0.210	0.210	0.000	0.000	0.000	0.000
171	B	174	ALA	0	-0.009	-0.002	35.366	-0.232	-0.232	0.000	0.000	0.000	0.000
172	B	175	LEU	0	-0.019	-0.007	30.420	0.141	0.141	0.000	0.000	0.000	0.000
173	B	176	TYR	0	0.025	-0.010	32.129	-0.144	-0.144	0.000	0.000	0.000	0.000
174	B	177	ALA	0	-0.001	-0.002	30.003	-0.210	-0.210	0.000	0.000	0.000	0.000
175	B	178	ASP	-1	-0.771	-0.848	30.642	-9.176	-9.176	0.000	0.000	0.000	0.000
176	B	179	GLY	0	0.046	0.013	31.508	0.074	0.074	0.000	0.000	0.000	0.000
177	B	180	SER	0	-0.041	-0.035	32.290	0.222	0.222	0.000	0.000	0.000	0.000
178	B	181	ILE	0	0.001	0.009	33.551	-0.187	-0.187	0.000	0.000	0.000	0.000
179	B	182	ARG	1	0.824	0.878	36.477	8.486	8.486	0.000	0.000	0.000	0.000
180	B	183	PRO	0	0.035	0.038	39.081	-0.161	-0.161	0.000	0.000	0.000	0.000
181	B	184	GLN	0	0.008	0.004	38.854	0.046	0.046	0.000	0.000	0.000	0.000
182	B	185	GLN	0	0.029	0.014	40.935	-0.079	-0.079	0.000	0.000	0.000	0.000
183	B	186	ASN	0	-0.053	-0.027	44.125	0.190	0.190	0.000	0.000	0.000	0.000
184	B	187	ARG	1	0.918	0.957	37.734	8.183	8.183	0.000	0.000	0.000	0.000
185	B	188	ASP	-1	-0.864	-0.924	41.824	-7.107	-7.107	0.000	0.000	0.000	0.000
186	B	189	ASN	0	-0.024	-0.017	44.483	0.079	0.079	0.000	0.000	0.000	0.000
187	B	190	CYS	0	-0.043	-0.038	40.705	-0.297	-0.297	0.000	0.000	0.000	0.000
188	B	191	LEU	0	0.053	0.044	37.669	0.222	0.222	0.000	0.000	0.000	0.000
189	B	192	THR	0	-0.034	-0.019	40.272	-0.195	-0.195	0.000	0.000	0.000	0.000
190	B	193	SER	0	0.007	0.007	41.138	0.079	0.079	0.000	0.000	0.000	0.000
191	B	194	ASP	-1	-0.874	-0.948	43.359	-6.844	-6.844	0.000	0.000	0.000	0.000
192	B	195	SER	0	0.008	-0.005	41.642	0.032	0.032	0.000	0.000	0.000	0.000
193	B	196	ASN	0	-0.069	-0.025	42.389	0.222	0.222	0.000	0.000	0.000	0.000
194	B	197	ILE	0	0.031	0.009	42.613	-0.124	-0.124	0.000	0.000	0.000	0.000
195	B	198	ARG	1	0.903	0.947	43.157	7.016	7.016	0.000	0.000	0.000	0.000
196	B	199	GLU	-1	-0.802	-0.918	44.816	-6.893	-6.893	0.000	0.000	0.000	0.000
197	B	200	THR	0	-0.014	0.008	45.823	-0.132	-0.132	0.000	0.000	0.000	0.000
198	B	201	VAL	0	-0.069	-0.046	45.772	0.168	0.168	0.000	0.000	0.000	0.000
199	B	202	VAL	0	0.001	0.001	41.511	-0.038	-0.038	0.000	0.000	0.000	0.000
200	B	203	LYS	1	0.864	0.965	44.352	6.738	6.738	0.000	0.000	0.000	0.000
201	B	204	ILE	0	-0.043	-0.013	43.335	-0.220	-0.220	0.000	0.000	0.000	0.000
202	B	205	LEU	0	0.022	0.001	45.471	0.214	0.214	0.000	0.000	0.000	0.000
203	B	206	SER	0	0.037	0.030	45.292	-0.117	-0.117	0.000	0.000	0.000	0.000
204	B	208	GLY	0	-0.004	0.007	43.212	-0.091	-0.091	0.000	0.000	0.000	0.000
205	B	209	PRO	0	-0.022	-0.024	45.093	-0.048	-0.048	0.000	0.000	0.000	0.000
206	B	210	ALA	0	0.001	0.003	40.097	-0.085	-0.085	0.000	0.000	0.000	0.000
207	B	211	SER	0	0.042	0.014	40.172	-0.149	-0.149	0.000	0.000	0.000	0.000
208	B	212	SER	0	0.051	0.025	38.314	-0.163	-0.163	0.000	0.000	0.000	0.000
209	B	213	GLY	0	-0.014	-0.003	38.437	0.243	0.243	0.000	0.000	0.000	0.000
210	B	214	GLN	0	-0.035	-0.041	39.522	0.036	0.036	0.000	0.000	0.000	0.000
211	B	215	ARG	1	0.750	0.858	30.037	10.001	10.001	0.000	0.000	0.000	0.000
212	B	216	TRP	0	-0.014	-0.024	33.536	-0.007	-0.007	0.000	0.000	0.000	0.000
213	B	217	MET	0	-0.059	-0.015	24.537	-0.186	-0.186	0.000	0.000	0.000	0.000
214	B	218	PHE	0	0.067	0.030	27.729	0.198	0.198	0.000	0.000	0.000	0.000
215	B	219	LYS	1	0.913	0.957	25.329	11.627	11.627	0.000	0.000	0.000	0.000
216	B	220	ASN	0	-0.002	-0.014	20.684	-0.360	-0.360	0.000	0.000	0.000	0.000
217	B	221	ASP	-1	-0.844	-0.901	23.931	-11.623	-11.623	0.000	0.000	0.000	0.000
218	B	222	GLY	0	0.061	0.034	26.779	0.328	0.328	0.000	0.000	0.000	0.000
219	B	223	THR	0	-0.056	-0.038	28.914	0.456	0.456	0.000	0.000	0.000	0.000
220	B	224	ILE	0	-0.009	0.000	30.200	-0.307	-0.307	0.000	0.000	0.000	0.000
221	B	225	LEU	0	-0.023	-0.005	30.405	0.270	0.270	0.000	0.000	0.000	0.000
222	B	226	ASN	0	0.045	0.003	32.918	-0.174	-0.174	0.000	0.000	0.000	0.000
223	B	227	LEU	0	-0.058	-0.026	29.454	-0.087	-0.087	0.000	0.000	0.000	0.000
224	B	228	TYR	0	-0.017	-0.028	33.572	0.242	0.242	0.000	0.000	0.000	0.000
225	B	229	SER	0	0.020	0.022	36.499	-0.053	-0.053	0.000	0.000	0.000	0.000
226	B	230	GLY	0	-0.001	0.014	34.036	0.036	0.036	0.000	0.000	0.000	0.000
227	B	231	LEU	0	-0.063	-0.019	34.905	-0.081	-0.081	0.000	0.000	0.000	0.000
228	B	232	VAL	0	0.019	-0.003	33.371	-0.181	-0.181	0.000	0.000	0.000	0.000
229	B	233	LEU	0	-0.016	0.003	36.081	0.326	0.326	0.000	0.000	0.000	0.000
230	B	234	ASP	-1	-0.796	-0.904	37.349	-8.041	-8.041	0.000	0.000	0.000	0.000
231	B	235	VAL	0	0.025	0.012	40.097	0.207	0.207	0.000	0.000	0.000	0.000
232	B	236	ARG	1	0.991	1.009	42.608	6.515	6.515	0.000	0.000	0.000	0.000
233	B	237	ALA	0	-0.029	-0.031	45.625	0.107	0.107	0.000	0.000	0.000	0.000
234	B	238	SER	0	0.032	0.022	42.967	-0.041	-0.041	0.000	0.000	0.000	0.000
235	B	239	ASP	-1	-0.842	-0.912	44.379	-6.445	-6.445	0.000	0.000	0.000	0.000
236	B	240	PRO	0	0.013	-0.009	44.505	0.050	0.050	0.000	0.000	0.000	0.000
237	B	241	SER	0	-0.029	-0.025	46.875	0.053	0.053	0.000	0.000	0.000	0.000
238	B	242	LEU	0	-0.059	-0.025	49.348	0.134	0.134	0.000	0.000	0.000	0.000
239	B	243	LYS	1	0.831	0.934	48.460	6.519	6.519	0.000	0.000	0.000	0.000
240	B	244	GLN	0	-0.008	-0.009	47.590	-0.022	-0.022	0.000	0.000	0.000	0.000
241	B	245	ILE	0	-0.015	0.006	40.777	-0.085	-0.085	0.000	0.000	0.000	0.000
242	B	246	ILE	0	-0.050	-0.027	43.013	0.152	0.152	0.000	0.000	0.000	0.000
243	B	247	LEU	0	-0.002	0.014	38.682	-0.213	-0.213	0.000	0.000	0.000	0.000
244	B	248	TYR	0	0.005	-0.012	39.881	0.296	0.296	0.000	0.000	0.000	0.000
245	B	249	PRO	0	-0.021	-0.013	37.957	-0.232	-0.232	0.000	0.000	0.000	0.000
246	B	250	LEU	0	0.001	0.010	31.696	0.103	0.103	0.000	0.000	0.000	0.000
247	B	251	HIS	0	-0.057	-0.030	35.499	-0.087	-0.087	0.000	0.000	0.000	0.000
248	B	252	GLY	0	0.014	0.007	33.516	-0.169	-0.169	0.000	0.000	0.000	0.000
249	B	253	ASP	-1	-0.876	-0.921	34.219	-8.444	-8.444	0.000	0.000	0.000	0.000
250	B	254	PRO	0	-0.007	-0.030	35.857	-0.090	-0.090	0.000	0.000	0.000	0.000
251	B	255	ASN	0	-0.050	-0.023	36.921	-0.153	-0.153	0.000	0.000	0.000	0.000
252	B	256	GLN	0	-0.009	-0.026	35.526	-0.130	-0.130	0.000	0.000	0.000	0.000
253	B	257	ILE	0	-0.072	-0.017	31.133	-0.274	-0.274	0.000	0.000	0.000	0.000
254	B	258	TRP	0	-0.022	-0.035	32.140	0.395	0.395	0.000	0.000	0.000	0.000
255	B	259	LEU	0	-0.011	-0.007	28.212	-0.444	-0.444	0.000	0.000	0.000	0.000
256	B	260	PRO	0	-0.056	-0.019	28.065	0.342	0.342	0.000	0.000	0.000	0.000
257	B	261	LEU	0	0.003	-0.004	29.464	-0.373	-0.373	0.000	0.000	0.000	0.000
258	B	262	PHE	-1	-0.892	-0.948	25.272	-10.180	-10.180	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(B:1:ALA)