FMO DATABASE

FMODB ID: 37MML

Calculation Name: 2D4P-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 2D4P

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SIW0

Base Structure: X-ray

Registration Date: 2025-07-08

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	243
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1071467.314694
FMO2-HF: Nuclear repulsion	1021988.787339
FMO2-HF: Total energy	-49478.527356
FMO2-MP2: Total energy	-49624.780088

3D Structure

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:MET)

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

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.
-36.024	-36.749	20.88	-10.328	-9.829	-0.02

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.207 / q_NPA : 0.053

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].
4	A	2	ARG	1	0.814	1.020	2.239	-24.556	-25.045	7.155	-3.415	-3.251	0.047
5	A	3	PHE	0	0.098	-0.097	3.885	-2.711	-1.065	-0.011	-1.006	-0.629	0.004
6	A	3	PHE	0	-0.064	0.118	3.942	-0.175	-0.045	0.002	0.045	-0.176	0.000
7	A	4	ARG	0	0.044	-0.113	7.131	0.410	0.410	0.000	0.000	0.000	0.000
8	A	4	ARG	1	0.655	0.912	8.821	0.064	0.064	0.000	0.000	0.000	0.000
9	A	5	PRO	0	0.071	-0.080	10.540	-0.151	-0.151	0.000	0.000	0.000	0.000
10	A	6	PHE	0	0.094	0.036	13.054	0.059	0.059	0.000	0.000	0.000	0.000
11	A	6	PHE	0	-0.124	0.061	13.566	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	7	THR	0	0.017	-0.100	14.925	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	7	THR	0	-0.062	0.052	17.162	0.008	0.008	0.000	0.000	0.000	0.000
14	A	8	GLU	0	0.156	-0.099	17.878	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	8	GLU	-1	-0.861	-0.745	21.923	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	9	GLU	0	-0.010	-0.159	18.172	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	9	GLU	-1	-0.865	-0.760	17.429	0.018	0.018	0.000	0.000	0.000	0.000
18	A	10	ASP	0	0.001	-0.099	14.992	0.025	0.025	0.000	0.000	0.000	0.000
19	A	10	ASP	-1	-0.758	-0.725	13.573	-0.131	-0.131	0.000	0.000	0.000	0.000
20	A	11	LEU	0	0.135	-0.101	15.840	-0.084	-0.084	0.000	0.000	0.000	0.000
21	A	11	LEU	0	-0.075	0.118	20.181	0.004	0.004	0.000	0.000	0.000	0.000
22	A	12	ASP	0	0.082	-0.121	17.769	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	12	ASP	-1	-0.966	-0.829	17.588	-0.159	-0.159	0.000	0.000	0.000	0.000
24	A	13	ARG	0	0.024	-0.118	12.990	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	13	ARG	1	0.774	0.996	10.789	0.003	0.003	0.000	0.000	0.000	0.000
26	A	14	LEU	0	0.076	-0.085	13.507	-0.136	-0.136	0.000	0.000	0.000	0.000
27	A	14	LEU	0	-0.098	0.096	14.015	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	15	ASN	0	0.139	-0.059	15.328	-0.074	-0.074	0.000	0.000	0.000	0.000
29	A	15	ASN	0	-0.154	0.035	19.237	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	16	ARG	0	0.010	-0.119	15.283	0.007	0.007	0.000	0.000	0.000	0.000
31	A	16	ARG	1	0.810	0.996	12.457	0.441	0.441	0.000	0.000	0.000	0.000
32	A	17	LEU	0	0.047	-0.131	13.568	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	17	LEU	0	-0.110	0.114	10.417	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	18	ALA	0	0.096	-0.108	14.762	-0.055	-0.055	0.000	0.000	0.000	0.000
35	A	18	ALA	0	-0.109	0.116	18.290	0.012	0.012	0.000	0.000	0.000	0.000
36	A	19	GLY	0	0.015	-0.091	18.103	0.022	0.022	0.000	0.000	0.000	0.000
37	A	20	LYS	0	0.005	0.008	20.058	0.028	0.028	0.000	0.000	0.000	0.000
38	A	20	LYS	1	0.907	1.054	23.787	0.295	0.295	0.000	0.000	0.000	0.000
39	A	21	ARG	0	0.049	-0.102	22.253	0.038	0.038	0.000	0.000	0.000	0.000
40	A	21	ARG	1	0.782	1.018	19.755	0.466	0.466	0.000	0.000	0.000	0.000
41	A	22	PRO	0	0.121	-0.049	21.581	-0.039	-0.039	0.000	0.000	0.000	0.000
42	A	23	VAL	0	0.083	-0.019	20.292	0.006	0.006	0.000	0.000	0.000	0.000
43	A	23	VAL	0	-0.059	0.133	18.510	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	24	SER	0	0.093	-0.029	21.754	0.010	0.010	0.000	0.000	0.000	0.000
45	A	24	SER	0	-0.043	0.046	25.976	0.002	0.002	0.000	0.000	0.000	0.000
46	A	25	LEU	0	0.142	-0.095	23.233	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	25	LEU	0	-0.049	0.140	22.873	0.000	0.000	0.000	0.000	0.000	0.000
48	A	26	GLY	0	-0.037	-0.121	24.299	0.009	0.009	0.000	0.000	0.000	0.000
49	A	27	ALA	0	0.151	0.028	23.808	0.015	0.015	0.000	0.000	0.000	0.000
50	A	27	ALA	0	-0.080	0.097	23.163	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	28	LEU	0	0.128	-0.084	20.467	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	28	LEU	0	-0.118	0.109	18.753	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	29	ARG	0	0.102	-0.089	21.328	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	29	ARG	1	0.710	0.942	24.291	0.084	0.084	0.000	0.000	0.000	0.000
55	A	30	PHE	0	0.061	-0.072	23.842	0.023	0.023	0.000	0.000	0.000	0.000
56	A	30	PHE	0	-0.117	0.072	24.045	0.006	0.006	0.000	0.000	0.000	0.000
57	A	31	PHE	0	0.066	-0.084	20.545	0.024	0.024	0.000	0.000	0.000	0.000
58	A	31	PHE	0	-0.098	0.078	19.542	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	32	ALA	0	0.152	-0.085	18.901	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	32	ALA	0	-0.045	0.115	19.356	0.005	0.005	0.000	0.000	0.000	0.000
61	A	33	ARG	0	0.024	-0.101	19.921	0.015	0.015	0.000	0.000	0.000	0.000
62	A	33	ARG	1	0.811	1.031	24.020	0.113	0.113	0.000	0.000	0.000	0.000
63	A	34	THR	0	0.009	-0.081	22.014	0.027	0.027	0.000	0.000	0.000	0.000
64	A	34	THR	0	-0.060	0.041	20.702	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	35	GLY	0	-0.032	-0.087	19.988	0.009	0.009	0.000	0.000	0.000	0.000
66	A	36	HIS	0	-0.010	0.008	18.047	0.011	0.011	0.000	0.000	0.000	0.000
67	A	36	HIS	1	0.775	0.994	19.218	0.211	0.211	0.000	0.000	0.000	0.000
68	A	37	SER	0	0.114	-0.068	16.307	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	37	SER	0	-0.045	0.054	17.004	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	38	PHE	0	0.006	-0.114	12.185	0.119	0.119	0.000	0.000	0.000	0.000
71	A	38	PHE	0	-0.067	0.118	11.165	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	39	LEU	0	0.165	-0.083	10.585	-0.084	-0.084	0.000	0.000	0.000	0.000
73	A	39	LEU	0	-0.108	0.091	9.361	0.038	0.038	0.000	0.000	0.000	0.000
74	A	40	ALA	0	0.089	-0.097	6.432	0.378	0.378	0.000	0.000	0.000	0.000
75	A	40	ALA	0	-0.075	0.097	5.363	-0.142	-0.134	-0.001	-0.002	-0.005	0.000
76	A	41	GLU	0	0.012	-0.126	4.748	-0.294	-0.220	-0.002	-0.017	-0.056	0.000
77	A	41	GLU	-1	-0.828	-0.753	5.542	0.122	0.122	0.000	0.000	0.000	0.000
78	A	42	GLU	0	0.091	-0.095	2.581	-1.354	-0.057	1.266	-1.299	-1.264	-0.009
79	A	42	GLU	-1	-0.923	-0.813	1.840	-5.771	-9.347	12.463	-4.638	-4.250	-0.062
80	A	43	GLY	0	0.011	-0.114	3.517	-0.397	-0.465	0.010	0.061	-0.003	0.000
81	A	44	GLU	0	0.014	-0.021	5.986	0.111	0.111	0.000	0.000	0.000	0.000
82	A	44	GLU	-1	-0.905	-0.801	9.401	0.350	0.350	0.000	0.000	0.000	0.000
83	A	45	GLU	0	0.093	-0.110	7.302	-0.092	-0.092	0.000	0.000	0.000	0.000
84	A	45	GLU	-1	-0.851	-0.729	7.609	-0.569	-0.569	0.000	0.000	0.000	0.000
85	A	46	PRO	0	-0.037	-0.115	6.830	-0.369	-0.369	0.000	0.000	0.000	0.000
86	A	47	MET	0	0.061	-0.027	5.787	0.500	0.510	-0.002	0.001	-0.010	0.000
87	A	47	MET	0	-0.043	0.142	4.530	0.099	0.150	-0.001	-0.011	-0.039	0.000
88	A	48	GLY	0	0.060	-0.118	7.298	-0.072	-0.072	0.000	0.000	0.000	0.000
89	A	49	PHE	0	0.036	0.018	9.464	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	49	PHE	0	-0.057	0.080	12.330	0.056	0.056	0.000	0.000	0.000	0.000
91	A	50	ALA	0	0.103	-0.106	11.902	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	50	ALA	0	-0.036	0.120	13.214	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	51	LEU	0	0.042	-0.098	14.388	0.036	0.036	0.000	0.000	0.000	0.000
94	A	51	LEU	0	-0.115	0.069	16.909	0.011	0.011	0.000	0.000	0.000	0.000
95	A	52	ALA	0	0.147	-0.103	17.983	0.002	0.002	0.000	0.000	0.000	0.000
96	A	52	ALA	0	-0.050	0.130	18.159	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	53	GLN	0	0.011	-0.098	19.830	0.020	0.020	0.000	0.000	0.000	0.000
98	A	53	GLN	0	-0.071	0.071	23.662	0.022	0.022	0.000	0.000	0.000	0.000
99	A	54	ALA	0	0.188	-0.071	23.233	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	54	ALA	0	-0.079	0.100	25.203	0.005	0.005	0.000	0.000	0.000	0.000
101	A	55	VAL	0	-0.017	-0.139	25.684	0.010	0.010	0.000	0.000	0.000	0.000
102	A	55	VAL	0	-0.077	0.108	26.741	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	56	TRP	0	0.119	-0.093	28.782	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	56	TRP	0	-0.126	0.084	32.051	0.001	0.001	0.000	0.000	0.000	0.000
105	A	57	GLN	0	0.042	-0.121	31.761	0.001	0.001	0.000	0.000	0.000	0.000
106	A	57	GLN	0	-0.111	0.093	30.204	0.003	0.003	0.000	0.000	0.000	0.000
107	A	58	GLY	0	-0.004	-0.107	33.445	0.003	0.003	0.000	0.000	0.000	0.000
108	A	59	GLU	0	0.073	-0.028	35.236	0.008	0.008	0.000	0.000	0.000	0.000
109	A	59	GLU	-1	-1.021	-0.860	36.268	-0.081	-0.081	0.000	0.000	0.000	0.000
110	A	60	ALA	0	0.122	-0.063	32.322	0.006	0.006	0.000	0.000	0.000	0.000
111	A	60	ALA	0	-0.043	0.117	31.297	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	61	THR	0	-0.059	-0.094	28.988	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	61	THR	0	0.007	0.063	27.113	0.002	0.002	0.000	0.000	0.000	0.000
114	A	62	THR	0	0.089	-0.057	26.287	0.001	0.001	0.000	0.000	0.000	0.000
115	A	62	THR	0	-0.097	0.028	25.731	0.006	0.006	0.000	0.000	0.000	0.000
116	A	63	VAL	0	0.109	-0.086	22.163	0.017	0.017	0.000	0.000	0.000	0.000
117	A	63	VAL	0	-0.104	0.102	20.234	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	64	LEU	0	0.149	-0.088	22.409	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	64	LEU	0	-0.123	0.096	23.395	0.007	0.007	0.000	0.000	0.000	0.000
120	A	65	VAL	0	0.089	-0.121	18.821	0.025	0.025	0.000	0.000	0.000	0.000
121	A	65	VAL	0	-0.074	0.120	16.910	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	66	THR	0	0.052	-0.080	19.913	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	66	THR	0	-0.098	0.051	21.876	0.020	0.020	0.000	0.000	0.000	0.000
124	A	67	ARG	0	0.090	-0.080	19.115	0.025	0.025	0.000	0.000	0.000	0.000
125	A	67	ARG	1	0.634	0.933	17.812	0.496	0.496	0.000	0.000	0.000	0.000
126	A	68	ILE	0	0.039	-0.107	15.114	0.022	0.022	0.000	0.000	0.000	0.000
127	A	68	ILE	0	-0.044	0.131	12.223	0.009	0.009	0.000	0.000	0.000	0.000
128	A	69	GLU	0	-0.018	-0.135	13.645	0.082	0.082	0.000	0.000	0.000	0.000
129	A	69	GLU	-1	-0.761	-0.709	14.059	-0.626	-0.626	0.000	0.000	0.000	0.000
130	A	70	GLY	0	0.055	-0.098	10.303	-0.147	-0.147	0.000	0.000	0.000	0.000
131	A	71	ARG	0	0.025	0.000	9.248	0.252	0.252	0.000	0.000	0.000	0.000
132	A	71	ARG	1	0.725	0.964	8.849	1.166	1.166	0.000	0.000	0.000	0.000
133	A	72	SER	0	0.113	-0.014	8.462	0.186	0.186	0.000	0.000	0.000	0.000
134	A	72	SER	0	-0.025	0.051	6.589	-0.168	-0.168	0.000	0.000	0.000	0.000
135	A	73	VAL	0	0.087	-0.104	9.106	-0.255	-0.255	0.000	0.000	0.000	0.000
136	A	73	VAL	0	-0.104	0.118	10.873	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	74	GLU	0	0.085	-0.119	6.202	0.493	0.493	0.000	0.000	0.000	0.000
138	A	74	GLU	-1	-1.010	-0.838	4.334	-5.700	-5.508	0.001	-0.047	-0.146	0.000
139	A	75	ALA	0	0.105	-0.084	5.455	-0.526	-0.526	0.000	0.000	0.000	0.000
140	A	75	ALA	0	-0.076	0.091	5.847	0.091	0.091	0.000	0.000	0.000	0.000
141	A	76	LEU	0	0.045	-0.102	6.306	0.252	0.252	0.000	0.000	0.000	0.000
142	A	76	LEU	0	-0.079	0.103	10.506	0.065	0.065	0.000	0.000	0.000	0.000
143	A	77	ARG	0	0.102	-0.106	9.459	0.274	0.274	0.000	0.000	0.000	0.000
144	A	77	ARG	1	0.750	1.019	9.049	1.018	1.018	0.000	0.000	0.000	0.000
145	A	78	GLY	0	-0.020	-0.108	6.784	0.368	0.368	0.000	0.000	0.000	0.000
146	A	79	LEU	0	0.130	0.009	7.850	0.400	0.400	0.000	0.000	0.000	0.000
147	A	79	LEU	0	-0.152	0.090	8.367	0.042	0.042	0.000	0.000	0.000	0.000
148	A	80	LEU	0	0.051	-0.095	10.088	0.248	0.248	0.000	0.000	0.000	0.000
149	A	80	LEU	0	-0.087	0.094	12.640	0.018	0.018	0.000	0.000	0.000	0.000
150	A	81	ARG	0	0.094	-0.087	11.504	0.176	0.176	0.000	0.000	0.000	0.000
151	A	81	ARG	1	0.810	1.024	7.157	1.446	1.446	0.000	0.000	0.000	0.000
152	A	82	ALA	0	0.072	-0.074	11.307	0.213	0.213	0.000	0.000	0.000	0.000
153	A	82	ALA	0	-0.063	0.093	10.622	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	83	VAL	0	0.053	-0.115	12.574	0.141	0.141	0.000	0.000	0.000	0.000
155	A	83	VAL	0	-0.091	0.089	14.259	0.000	0.000	0.000	0.000	0.000	0.000
156	A	84	VAL	0	0.119	-0.077	15.512	0.091	0.091	0.000	0.000	0.000	0.000
157	A	84	VAL	0	-0.083	0.113	15.897	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	85	LYS	0	0.109	-0.083	15.648	0.056	0.056	0.000	0.000	0.000	0.000
159	A	85	LYS	1	0.724	0.977	14.907	0.006	0.006	0.000	0.000	0.000	0.000
160	A	86	SER	0	0.027	-0.068	16.616	0.061	0.061	0.000	0.000	0.000	0.000
161	A	86	SER	0	-0.058	0.051	16.858	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	87	ALA	0	0.068	-0.089	18.479	0.040	0.040	0.000	0.000	0.000	0.000
163	A	87	ALA	0	-0.064	0.087	20.318	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	88	TYR	0	0.071	-0.094	20.542	0.020	0.020	0.000	0.000	0.000	0.000
165	A	88	TYR	0	-0.073	0.083	19.484	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	89	ASP	0	0.083	-0.087	20.900	0.021	0.021	0.000	0.000	0.000	0.000
167	A	89	ASP	-1	-0.910	-0.817	18.775	-0.041	-0.041	0.000	0.000	0.000	0.000
168	A	90	ALA	0	0.044	-0.080	22.255	0.028	0.028	0.000	0.000	0.000	0.000
169	A	90	ALA	0	-0.106	0.075	23.574	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	91	GLY	0	-0.045	-0.127	24.780	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	92	VAL	0	0.035	-0.010	24.643	0.009	0.009	0.000	0.000	0.000	0.000
172	A	92	VAL	0	-0.137	0.083	23.666	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	93	TYR	0	0.104	-0.069	25.578	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	93	TYR	0	-0.122	0.082	28.836	0.006	0.006	0.000	0.000	0.000	0.000
175	A	94	GLU	0	0.034	-0.105	24.774	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	94	GLU	-1	-0.881	-0.796	25.793	-0.199	-0.199	0.000	0.000	0.000	0.000
177	A	95	VAL	0	0.100	-0.119	20.793	0.017	0.017	0.000	0.000	0.000	0.000
178	A	95	VAL	0	-0.079	0.107	18.784	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	96	ALA	0	0.110	-0.091	22.212	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	96	ALA	0	-0.067	0.116	24.476	0.007	0.007	0.000	0.000	0.000	0.000
181	A	97	LEU	0	0.088	-0.119	20.235	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	97	LEU	0	-0.072	0.111	17.265	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	98	HIS	0	0.055	-0.071	21.659	0.009	0.009	0.000	0.000	0.000	0.000
184	A	98	HIS	0	-0.091	0.078	24.174	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	99	LEU	0	0.101	-0.133	21.386	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	99	LEU	0	-0.093	0.110	19.618	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	100	ASP	0	0.087	-0.106	22.026	0.045	0.045	0.000	0.000	0.000	0.000
188	A	100	ASP	-1	-0.948	-0.824	21.867	-0.443	-0.443	0.000	0.000	0.000	0.000
189	A	101	PRO	0	-0.021	-0.113	21.760	-0.045	-0.045	0.000	0.000	0.000	0.000
190	A	102	GLU	0	0.122	-0.003	23.276	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	102	GLU	-1	-0.978	-0.829	23.829	-0.343	-0.343	0.000	0.000	0.000	0.000
192	A	103	ARG	0	0.033	-0.088	18.938	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	103	ARG	1	0.736	0.994	16.360	0.698	0.698	0.000	0.000	0.000	0.000
194	A	104	LYS	0	0.073	-0.117	18.282	-0.058	-0.058	0.000	0.000	0.000	0.000
195	A	104	LYS	1	0.748	1.006	19.567	0.427	0.427	0.000	0.000	0.000	0.000
196	A	105	GLU	0	0.152	-0.115	14.351	0.056	0.056	0.000	0.000	0.000	0.000
197	A	105	GLU	-1	-0.901	-0.818	12.462	-1.296	-1.296	0.000	0.000	0.000	0.000
198	A	106	LEU	0	0.112	-0.081	14.228	-0.134	-0.134	0.000	0.000	0.000	0.000
199	A	106	LEU	0	-0.112	0.087	14.611	0.002	0.002	0.000	0.000	0.000	0.000
200	A	107	GLU	0	0.112	-0.094	15.712	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	107	GLU	-1	-0.945	-0.813	19.658	-0.429	-0.429	0.000	0.000	0.000	0.000
202	A	108	GLU	0	0.059	-0.143	16.296	0.073	0.073	0.000	0.000	0.000	0.000
203	A	108	GLU	-1	-0.991	-0.838	14.685	-0.870	-0.870	0.000	0.000	0.000	0.000
204	A	109	ALA	0	0.061	-0.119	13.135	0.057	0.057	0.000	0.000	0.000	0.000
205	A	109	ALA	0	-0.066	0.092	12.500	-0.035	-0.035	0.000	0.000	0.000	0.000
206	A	110	LEU	0	0.019	-0.112	14.036	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	110	LEU	0	-0.087	0.091	16.866	0.015	0.015	0.000	0.000	0.000	0.000
208	A	111	LYS	0	0.187	-0.045	17.007	0.037	0.037	0.000	0.000	0.000	0.000
209	A	111	LYS	1	0.867	1.062	18.762	0.403	0.403	0.000	0.000	0.000	0.000
210	A	112	ALA	0	0.022	-0.123	15.097	0.105	0.105	0.000	0.000	0.000	0.000
211	A	112	ALA	0	-0.096	0.084	14.351	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	113	GLU	0	-0.027	-0.121	14.902	0.016	0.016	0.000	0.000	0.000	0.000
213	A	113	GLU	-1	-0.854	-0.766	12.042	-0.913	-0.913	0.000	0.000	0.000	0.000
214	A	114	GLY	0	0.013	-0.109	15.926	0.045	0.045	0.000	0.000	0.000	0.000
215	A	115	PHE	0	0.037	-0.007	19.035	0.056	0.056	0.000	0.000	0.000	0.000
216	A	115	PHE	0	-0.102	0.088	16.427	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	116	ALA	0	0.156	-0.094	20.779	-0.024	-0.024	0.000	0.000	0.000	0.000
218	A	116	ALA	0	-0.066	0.123	25.482	0.007	0.007	0.000	0.000	0.000	0.000
219	A	117	LEU	0	-0.067	-0.129	24.012	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	117	LEU	0	-0.054	0.103	21.647	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	118	GLY	0	0.041	-0.083	25.514	0.010	0.010	0.000	0.000	0.000	0.000
222	A	119	PRO	0	-0.044	-0.033	28.803	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	120	LEU	0	0.074	-0.010	31.057	0.010	0.010	0.000	0.000	0.000	0.000
224	A	120	LEU	0	-0.038	0.122	30.269	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	121	VAL	0	0.076	-0.107	30.461	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	121	VAL	0	-0.045	0.117	32.180	0.001	0.001	0.000	0.000	0.000	0.000
227	A	122	LEU	0	0.117	-0.101	29.426	0.016	0.016	0.000	0.000	0.000	0.000
228	A	122	LEU	0	-0.114	0.114	27.037	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	123	ALA	0	0.142	-0.096	30.814	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	123	ALA	0	-0.090	0.109	35.210	0.003	0.003	0.000	0.000	0.000	0.000
231	A	124	VAL	0	-0.008	-0.147	32.699	0.000	0.000	0.000	0.000	0.000	0.000
232	A	124	VAL	0	-0.046	0.120	30.583	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	125	ARG	0	0.103	-0.078	33.919	0.004	0.004	0.000	0.000	0.000	0.000
234	A	125	ARG	1	0.866	1.069	37.835	0.133	0.133	0.000	0.000	0.000	0.000
235	A	126	VAL	0	0.088	-0.110	34.877	0.002	0.002	0.000	0.000	0.000	0.000
236	A	126	VAL	0	-0.052	0.127	32.915	0.000	0.000	0.000	0.000	0.000	0.000
237	A	127	LEU	0	-0.008	-0.139	35.549	0.006	0.006	0.000	0.000	0.000	0.000
238	A	127	LEU	0	-0.044	0.123	37.834	0.002	0.002	0.000	0.000	0.000	0.000
239	A	128	GLY	0	0.011	-0.092	36.395	0.007	0.007	0.000	0.000	0.000	0.000
240	A	129	SER	0	0.001	-0.011	36.116	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	129	SER	0	-0.007	0.083	34.195	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	130	ARG	0	-0.011	-0.081	37.204	0.001	0.001	0.000	0.000	0.000	0.000
243	A	130	ARG	1	1.010	1.013	39.699	0.109	0.109	0.000	0.000	0.000	0.000

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