FMO DATABASE

FMODB ID: YV4N2

Calculation Name: 5DBU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DBU

Chain ID: A

ChEMBL ID:

UniProt ID: D5AHU8

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2287029.394222
FMO2-HF: Nuclear repulsion	2208589.652557
FMO2-HF: Total energy	-78439.741665
FMO2-MP2: Total energy	-78665.421024

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.
-0.578	1.903	-0.002	-1.303	-1.175	0.004

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 : 0.025 / q_NPA : 0.012

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	0.003	-0.001	3.690	-0.754	1.727	-0.002	-1.303	-1.175	0.004
4	A	4	ASN	0	0.075	0.031	6.260	0.101	0.101	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.783	0.889	8.193	1.021	1.021	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.013	-0.010	6.005	0.054	0.054	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.019	-0.005	10.869	0.108	0.108	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.672	-0.786	14.219	-0.257	-0.257	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.024	-0.022	17.454	0.051	0.051	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.056	-0.045	19.733	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.022	-0.017	22.891	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.033	0.014	25.430	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.826	0.922	29.108	0.042	0.042	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.013	0.023	32.179	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.810	-0.904	35.461	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.089	-0.055	30.610	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.018	-0.041	33.872	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.001	-0.016	33.442	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.794	-0.877	32.377	-0.084	-0.084	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.062	-0.027	30.903	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.019	0.008	28.123	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.831	-0.913	27.559	-0.124	-0.124	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.848	0.915	26.442	0.107	0.107	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.026	-0.008	23.133	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.002	-0.001	23.049	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.034	-0.009	23.342	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.779	-0.877	21.369	-0.176	-0.176	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.005	-0.018	18.926	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.873	0.940	18.030	0.190	0.190	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.951	-0.944	18.600	-0.265	-0.265	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.071	-0.057	15.393	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.836	-0.915	12.906	-0.885	-0.885	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.006	0.006	13.317	-0.101	-0.101	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.012	-0.006	12.485	-0.055	-0.055	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.053	-0.035	13.908	0.030	0.030	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.031	0.027	17.723	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.098	-0.049	21.004	0.014	0.014	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.071	0.031	22.877	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.016	0.005	26.662	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.068	0.027	29.908	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.027	-0.012	31.164	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.012	-0.002	30.067	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.015	0.002	26.861	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.095	0.050	28.084	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.034	-0.008	29.959	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.006	-0.003	25.260	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.045	0.016	25.230	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.837	-0.904	25.978	-0.161	-0.161	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.041	-0.028	26.636	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.065	-0.027	21.250	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.837	0.937	21.568	0.132	0.132	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.959	-0.984	22.345	-0.229	-0.229	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.078	-0.049	18.702	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.797	-0.890	12.901	-0.751	-0.751	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.041	0.004	15.783	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.892	0.928	13.932	0.579	0.579	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.045	0.019	18.609	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.025	0.012	20.049	0.025	0.025	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.011	-0.025	22.122	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.052	-0.026	24.848	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.030	0.012	27.330	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.012	-0.020	29.977	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.004	0.022	27.582	0.007	0.007	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.014	-0.019	31.102	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.033	-0.010	32.124	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.052	0.042	33.094	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.044	-0.029	33.781	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.003	0.006	35.815	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.033	0.009	37.048	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.081	0.037	35.443	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.009	0.003	35.757	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.011	0.004	36.926	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.812	0.887	31.984	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.020	0.027	32.752	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.048	-0.021	34.193	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.825	-0.922	32.694	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.018	-0.023	28.702	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.908	0.966	30.112	0.028	0.028	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.911	-0.932	32.226	-0.069	-0.069	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.053	0.022	28.747	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.018	-0.003	26.302	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.116	-0.055	28.462	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.069	-0.044	31.327	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.013	-0.001	27.436	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.059	-0.031	24.888	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.848	-0.928	19.767	-0.229	-0.229	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.805	-0.881	16.662	-0.226	-0.226	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.021	0.008	21.583	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.695	-0.841	21.204	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.008	0.018	23.940	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.034	-0.003	26.529	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.027	0.036	28.555	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.031	0.013	30.400	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.036	0.009	31.430	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.019	0.019	34.374	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.008	0.010	36.693	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.011	-0.005	31.536	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.783	0.868	35.101	-0.046	-0.046	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.086	-0.044	38.015	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.013	0.015	38.394	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.038	-0.013	39.331	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.048	-0.008	34.754	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.891	-0.932	35.333	0.035	0.035	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.008	0.009	36.723	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.029	-0.012	31.767	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.015	0.006	30.831	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.963	-0.985	32.711	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.842	-0.924	32.521	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.003	0.004	27.157	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.941	0.980	29.442	-0.032	-0.032	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.060	-0.017	31.182	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.002	-0.004	27.285	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.021	0.010	25.677	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.031	-0.017	27.979	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.118	-0.063	30.433	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.012	-0.012	24.321	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.033	-0.010	26.091	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.889	-0.946	22.556	-0.125	-0.125	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.777	0.910	21.488	0.148	0.148	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.002	0.039	15.844	0.020	0.020	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.004	-0.015	20.410	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.755	0.849	17.293	0.133	0.133	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.012	-0.002	21.409	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.042	-0.029	23.671	0.015	0.015	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.028	-0.010	24.555	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.777	-0.859	26.709	0.023	0.023	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.043	0.014	25.760	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.050	-0.003	27.789	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.035	-0.010	30.173	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.067	-0.021	28.849	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.008	-0.025	31.672	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.826	-0.926	28.416	0.112	0.112	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.868	-0.935	29.247	0.098	0.098	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.776	-0.841	31.252	0.056	0.056	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.768	0.879	26.419	-0.107	-0.107	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.013	0.015	26.341	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.924	0.965	27.318	-0.069	-0.069	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.029	0.010	27.862	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	CYS	0	-0.053	-0.015	23.264	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.010	-0.001	24.781	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.017	-0.013	26.794	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.013	-0.016	24.197	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.018	-0.018	20.748	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.939	-0.970	24.356	0.059	0.059	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.047	-0.039	27.717	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.013	0.003	24.758	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.010	-0.005	22.979	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.790	-0.887	17.782	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.040	-0.025	12.473	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.005	0.023	18.799	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.827	0.896	19.099	0.039	0.039	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.025	-0.009	20.309	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.025	0.007	22.859	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.025	-0.056	24.791	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.006	-0.006	27.222	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.087	-0.045	27.829	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.033	0.020	30.984	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.004	-0.013	31.727	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.013	0.004	29.279	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.037	-0.012	25.044	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.029	-0.004	20.670	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.007	-0.037	22.666	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.056	0.009	18.402	0.007	0.007	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.014	0.018	20.042	0.024	0.024	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.785	-0.856	22.531	0.128	0.128	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.016	-0.011	16.382	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.059	0.038	17.886	0.020	0.020	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.074	-0.028	18.910	0.008	0.008	0.000	0.000	0.000	0.000
169	A	169	MET	0	0.004	0.002	20.007	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.807	0.888	12.816	-0.430	-0.430	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.906	0.950	17.868	-0.191	-0.191	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.100	-0.057	19.648	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.007	0.008	18.035	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.041	0.049	17.624	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.043	-0.029	12.476	0.014	0.014	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.919	-0.968	13.297	0.367	0.367	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.012	0.029	15.039	-0.054	-0.054	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.027	-0.016	14.093	0.060	0.060	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.009	0.000	14.392	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.760	0.856	14.721	0.094	0.094	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.036	0.023	16.481	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.016	-0.018	18.281	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.057	0.025	20.939	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.023	-0.006	22.270	0.017	0.017	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.004	0.005	18.467	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.825	0.898	20.577	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.010	-0.020	19.199	-0.030	-0.030	0.000	0.000	0.000	0.000
188	A	188	TYR	0	0.007	-0.001	9.797	0.035	0.035	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.813	-0.896	14.541	0.123	0.123	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.777	-0.889	16.364	0.118	0.118	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.027	-0.012	12.838	0.031	0.031	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.013	0.003	10.442	0.070	0.070	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.019	0.023	12.376	0.096	0.096	0.000	0.000	0.000	0.000
194	A	194	PHE	0	-0.018	-0.031	15.162	0.015	0.015	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.017	-0.005	8.217	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.939	-0.960	10.120	1.013	1.013	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.078	-0.029	12.310	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.024	0.010	12.301	-0.049	-0.049	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.028	-0.015	12.929	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.008	0.004	9.842	0.106	0.106	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.685	0.795	10.477	0.062	0.062	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.034	0.012	12.559	0.078	0.078	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.013	0.008	15.553	-0.055	-0.055	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.017	-0.012	18.955	0.029	0.029	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.010	0.031	20.534	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.045	-0.052	20.511	0.008	0.008	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.047	0.031	16.846	0.010	0.010	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.002	0.009	16.326	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.012	0.009	15.402	0.028	0.028	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.040	-0.020	14.249	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	211	MET	0	-0.022	0.001	11.645	-0.041	-0.041	0.000	0.000	0.000	0.000

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