FMO DATABASE

FMODB ID: 2LLMR

Calculation Name: 4O7H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4O7H

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	222
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2880945.541383
FMO2-HF: Nuclear repulsion	2791956.41258
FMO2-HF: Total energy	-88989.128803
FMO2-MP2: Total energy	-89251.764895

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: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.
-13.483	-6.777	4.186	-3.237	-7.654	-0.014

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 : -0.004 / q_NPA : 0.005

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	ARG	1	0.840	0.897	2.911	-2.093	1.893	0.443	-2.304	-2.125	-0.007
4	A	4	LEU	0	-0.019	-0.006	4.964	0.894	0.996	-0.001	-0.011	-0.091	0.000
5	A	5	TYR	0	0.053	0.032	8.313	0.065	0.065	0.000	0.000	0.000	0.000
6	A	6	HIS	0	-0.004	-0.030	10.690	0.169	0.169	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.101	0.043	13.357	0.077	0.077	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.064	0.030	16.161	0.001	0.001	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.014	-0.014	17.767	0.036	0.036	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.032	0.037	17.825	0.025	0.025	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.034	0.010	18.559	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.034	0.009	18.913	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.045	0.020	14.403	-0.064	-0.064	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.835	0.904	14.144	0.308	0.308	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.849	0.881	15.332	0.477	0.477	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.030	0.009	11.316	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.789	0.871	10.221	0.707	0.707	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	-0.003	11.624	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.002	-0.012	14.026	0.046	0.046	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.018	0.017	7.612	0.045	0.045	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.003	0.011	10.418	0.050	0.050	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.797	-0.854	11.314	-0.234	-0.234	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.770	0.879	12.662	0.643	0.643	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.793	0.891	10.756	0.368	0.368	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.011	0.016	7.881	0.043	0.043	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.907	-0.952	3.198	-1.321	-0.888	0.053	-0.087	-0.398	0.000
27	A	27	TYR	0	-0.035	-0.027	2.425	-0.987	-0.509	0.939	-0.370	-1.048	-0.001
28	A	28	GLU	-1	-0.809	-0.869	2.591	-4.334	-3.366	2.395	-0.180	-3.183	-0.006
29	A	29	ALA	0	-0.031	-0.024	3.632	-0.690	-0.613	0.014	0.033	-0.122	0.000
30	A	30	VAL	0	0.010	-0.001	6.816	0.402	0.402	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.040	-0.024	9.489	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.817	-0.895	13.273	-0.750	-0.750	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.887	-0.956	15.501	-0.301	-0.301	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.007	0.008	18.382	0.030	0.030	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.080	-0.042	20.663	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.055	-0.025	21.905	0.046	0.046	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.830	0.885	21.896	0.284	0.284	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.028	-0.014	16.283	0.054	0.054	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.802	-0.880	19.962	-0.372	-0.372	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.003	-0.002	15.841	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.031	-0.005	13.923	-0.074	-0.074	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.005	-0.004	16.759	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.056	-0.020	17.644	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.042	0.001	12.039	-0.089	-0.089	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.013	-0.019	15.775	0.023	0.023	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.022	0.011	18.137	0.040	0.040	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.990	-0.990	21.427	-0.468	-0.468	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.033	-0.024	20.482	0.029	0.029	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.916	-0.958	19.908	-0.479	-0.479	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.066	0.000	14.867	-0.104	-0.104	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.062	-0.049	13.617	0.095	0.095	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.004	0.000	12.237	0.087	0.087	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.035	-0.015	8.155	-0.233	-0.233	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.008	0.012	6.445	0.419	0.419	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.710	-0.805	6.207	-3.830	-3.830	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.008	-0.010	2.687	-1.007	-0.508	0.341	-0.298	-0.542	0.000
57	A	57	ASP	-1	-0.904	-0.955	4.095	-0.773	-0.610	0.002	-0.020	-0.145	0.000
58	A	58	GLY	0	-0.008	-0.002	6.525	0.295	0.295	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.024	0.003	7.990	0.154	0.154	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.003	-0.011	9.794	-0.423	-0.423	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.048	-0.016	11.879	0.255	0.255	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.067	0.014	14.171	-0.183	-0.183	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.734	-0.866	16.843	-0.511	-0.511	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.011	0.009	17.169	-0.055	-0.055	0.000	0.000	0.000	0.000
65	A	65	TRP	0	-0.101	-0.068	18.071	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.023	0.013	19.135	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.019	-0.005	12.970	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.069	-0.036	15.684	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.778	-0.867	17.383	-0.385	-0.385	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.029	0.001	10.840	0.095	0.095	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.018	-0.029	11.185	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.774	-0.851	15.158	-0.363	-0.363	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.988	-0.991	18.417	-0.418	-0.418	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.030	-0.011	12.700	0.065	0.065	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.074	-0.058	9.452	0.068	0.068	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.023	0.026	15.171	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.920	-0.956	17.596	-0.221	-0.221	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.042	-0.020	15.660	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.001	-0.009	18.260	-0.047	-0.047	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.024	-0.026	16.584	0.017	0.017	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.060	-0.039	20.865	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.064	0.027	23.894	0.025	0.025	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.007	0.003	26.278	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.031	0.001	28.492	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.058	0.019	31.020	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.001	-0.005	32.044	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	MET	0	0.008	0.029	28.260	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.948	0.970	23.593	0.303	0.303	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.009	-0.007	28.497	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.725	-0.806	31.132	-0.192	-0.192	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.005	0.001	24.651	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.837	0.882	24.538	0.334	0.334	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.783	0.872	27.753	0.187	0.187	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.013	-0.008	28.740	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.004	-0.001	23.709	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.017	0.011	26.282	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	TRP	0	-0.067	-0.036	28.712	0.012	0.012	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.004	-0.021	26.677	0.012	0.012	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.665	-0.813	23.478	-0.430	-0.430	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.925	0.978	26.495	0.252	0.252	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.811	0.893	30.022	0.185	0.185	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.021	0.003	28.571	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.023	0.008	26.389	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.831	0.893	29.020	0.249	0.249	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.844	-0.877	32.213	-0.170	-0.170	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.002	-0.011	31.154	0.016	0.016	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.016	-0.013	25.409	0.014	0.014	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.812	-0.876	28.622	-0.268	-0.268	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.043	-0.010	29.740	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.012	-0.014	30.630	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.055	0.027	24.798	0.009	0.009	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.848	0.919	28.098	0.209	0.209	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.771	-0.860	29.750	-0.165	-0.165	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.811	0.887	31.002	0.162	0.162	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.034	-0.009	25.033	0.009	0.009	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.049	0.015	24.856	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.787	0.874	27.336	0.168	0.168	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.900	0.960	29.369	0.149	0.149	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.025	-0.001	23.769	0.010	0.010	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.017	0.025	26.503	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.002	-0.018	28.888	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.013	-0.009	31.633	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.020	0.030	33.245	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.023	-0.018	35.805	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.039	0.018	35.271	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.816	-0.904	36.961	-0.127	-0.127	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.005	-0.031	38.485	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.877	0.939	40.649	0.107	0.107	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.069	0.055	36.291	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.046	0.029	35.216	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.866	0.921	37.216	0.114	0.114	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.029	0.027	38.728	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.073	0.042	35.119	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.891	0.918	35.594	0.125	0.125	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.065	-0.025	37.067	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.005	-0.009	36.416	0.010	0.010	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.005	0.005	32.349	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.036	0.035	35.084	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.039	-0.029	37.925	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	HIS	0	-0.007	-0.013	32.803	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.030	0.031	32.045	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.978	1.002	34.885	0.125	0.125	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.026	-0.005	33.788	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.019	0.008	30.116	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.006	-0.004	33.665	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	TRP	0	-0.004	0.000	36.221	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.066	-0.041	32.546	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.043	-0.013	30.574	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.890	-0.916	34.187	-0.096	-0.096	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.878	0.942	37.130	0.120	0.120	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.744	0.856	32.896	0.171	0.171	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.928	0.979	29.301	0.128	0.128	0.000	0.000	0.000	0.000
153	A	153	TRP	0	0.023	0.010	25.442	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.022	-0.019	27.579	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.005	-0.004	28.131	0.008	0.008	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.020	-0.010	30.083	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.879	-0.942	30.115	-0.168	-0.168	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.015	-0.006	23.987	0.014	0.014	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.006	0.004	20.695	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.008	-0.004	22.542	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.074	-0.003	16.980	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.027	0.018	21.786	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.735	-0.882	23.567	-0.243	-0.243	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.038	0.025	17.550	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.001	-0.011	21.071	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.017	0.020	22.504	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.019	0.014	22.355	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.028	0.004	19.021	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.002	0.000	21.408	0.020	0.020	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.001	0.000	24.485	0.016	0.016	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.004	0.007	21.539	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.001	0.002	21.489	0.018	0.018	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.041	-0.025	24.497	0.020	0.020	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.796	-0.889	26.204	-0.153	-0.153	0.000	0.000	0.000	0.000
175	A	175	TYR	0	0.007	-0.002	22.029	0.014	0.014	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.032	-0.018	26.192	0.015	0.015	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.022	-0.009	29.310	0.014	0.014	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.864	-0.920	31.302	-0.141	-0.141	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.034	0.014	29.576	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.046	-0.002	32.900	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	TRP	0	0.049	-0.020	28.359	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.825	-0.898	34.903	-0.097	-0.097	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.919	-0.953	38.119	-0.096	-0.096	0.000	0.000	0.000	0.000
184	A	184	HIS	0	-0.097	-0.065	35.986	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.073	0.030	35.783	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.016	-0.012	35.436	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.003	-0.008	32.597	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.824	0.902	31.186	0.087	0.087	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.900	-0.956	30.611	-0.111	-0.111	0.000	0.000	0.000	0.000
190	A	190	TRP	0	-0.046	-0.018	25.894	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.050	-0.037	24.158	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.046	0.027	25.756	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.001	0.016	25.756	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.056	-0.036	21.588	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.797	0.897	21.263	0.134	0.134	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.018	-0.002	21.099	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.789	0.887	18.782	0.289	0.289	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.021	-0.029	15.099	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.044	-0.039	13.616	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.057	0.011	14.495	-0.068	-0.068	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.983	1.002	14.852	0.135	0.135	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.021	0.000	11.612	0.036	0.036	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.015	0.003	14.338	0.011	0.011	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.045	0.012	17.180	0.028	0.028	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.006	-0.005	15.904	0.026	0.026	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.838	-0.863	12.745	-0.444	-0.444	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.055	-0.038	17.485	0.010	0.010	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.037	0.024	19.369	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.034	0.010	21.524	0.026	0.026	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.078	0.033	23.996	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.030	-0.030	25.871	0.018	0.018	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.837	0.921	23.433	0.116	0.116	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.059	0.046	23.923	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	PRO	0	0.007	0.003	27.039	0.017	0.017	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.963	0.966	28.286	0.055	0.055	0.000	0.000	0.000	0.000
216	A	216	HIS	0	0.008	-0.007	29.155	0.015	0.015	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.055	-0.026	20.656	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.008	-0.011	22.731	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.894	-0.941	24.143	-0.072	-0.072	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.002	-0.010	22.144	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.923	-0.947	26.212	-0.073	-0.073	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.063	-0.027	28.383	0.003	0.003	0.000	0.000	0.000	0.000

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