FMO DATABASE

FMODB ID: 53RMZ

Calculation Name: 1I8D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I8D

Chain ID: A

ChEMBL ID:

UniProt ID: P0AFU8

Base Structure: X-ray

Registration Date: 2023-03-13

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2273098.231295
FMO2-HF: Nuclear repulsion	2192354.127991
FMO2-HF: Total energy	-80744.103304
FMO2-MP2: Total energy	-80976.199464

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.
-7.101	-0.64	7.156	-4.131	-9.483	-0.016

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 : 0.001 / q_NPA : 0.014

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	THR	0	-0.024	-0.040	3.759	0.084	2.427	-0.008	-1.245	-1.090	0.004
4	A	4	GLY	0	0.037	0.003	6.423	0.718	0.718	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.058	-0.013	9.090	0.347	0.347	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.030	-0.025	11.445	-0.168	-0.168	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.034	0.032	8.947	0.329	0.329	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.045	0.024	13.883	0.128	0.128	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.044	-0.013	15.781	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.004	0.003	16.862	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.806	0.891	18.654	0.372	0.372	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.006	-0.005	19.973	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.001	-0.003	21.862	0.044	0.044	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.034	-0.024	23.473	0.025	0.025	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.009	0.004	22.938	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.811	-0.882	23.890	-0.157	-0.157	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.804	-0.885	24.195	-0.153	-0.153	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.820	0.902	24.706	0.165	0.165	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.005	-0.007	26.201	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.029	0.005	23.029	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.002	-0.006	19.972	0.020	0.020	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.806	0.902	20.422	0.212	0.212	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.021	0.004	19.677	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.033	-0.024	17.756	0.075	0.075	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.050	0.029	18.598	-0.048	-0.048	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.023	-0.026	15.916	0.031	0.031	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.794	-0.862	19.334	-0.388	-0.388	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.015	-0.021	14.593	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.024	-0.003	17.075	0.036	0.036	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.792	-0.891	18.319	-0.561	-0.561	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.051	-0.026	16.804	0.045	0.045	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.061	-0.027	12.502	-0.036	-0.036	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.030	0.017	14.755	-0.118	-0.118	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.901	-0.937	16.923	-0.709	-0.709	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.039	0.023	14.828	-0.151	-0.151	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.106	-0.035	11.983	-0.166	-0.166	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.867	-0.942	13.289	-0.497	-0.497	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.028	-0.019	13.567	-0.082	-0.082	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.006	-0.009	12.658	0.039	0.039	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.041	-0.010	9.437	-0.101	-0.101	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.020	0.002	5.014	0.245	0.245	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.030	-0.023	6.713	-0.648	-0.648	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.009	0.020	7.089	0.417	0.417	0.000	0.000	0.000	0.000
44	A	44	HIS	0	0.026	0.003	8.501	0.259	0.259	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.032	-0.038	12.278	0.089	0.089	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.033	0.005	9.028	0.182	0.182	0.000	0.000	0.000	0.000
47	A	47	CYS	0	-0.038	-0.005	8.132	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	48	CYS	0	0.006	0.009	5.614	-0.531	-0.468	-0.001	-0.004	-0.058	0.000
49	A	49	LEU	0	-0.042	-0.006	7.492	0.421	0.421	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.002	-0.016	8.527	-0.344	-0.344	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.027	-0.001	10.632	0.161	0.161	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.049	-0.052	13.427	0.028	0.028	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.867	-0.908	16.748	-0.298	-0.298	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.001	-0.004	16.033	-0.060	-0.060	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.061	-0.024	19.868	0.053	0.053	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.019	0.008	23.050	0.020	0.020	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.000	-0.017	20.558	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.055	-0.018	20.249	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.005	0.003	15.131	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.020	-0.027	18.088	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.070	0.031	11.190	-0.089	-0.089	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.796	-0.866	15.400	-0.273	-0.273	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.012	-0.001	15.337	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.038	0.010	16.386	0.057	0.057	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.824	0.877	18.205	0.106	0.106	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.797	-0.845	16.148	0.144	0.144	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.039	0.013	13.576	0.019	0.019	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.040	0.002	15.928	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.805	0.870	19.041	-0.112	-0.112	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.031	-0.013	14.372	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.027	-0.025	13.690	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.058	-0.055	16.910	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.011	-0.002	13.859	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.049	0.022	18.533	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.860	-0.900	21.547	-0.084	-0.084	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.077	-0.013	18.618	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.808	0.865	23.021	0.191	0.191	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.014	0.008	24.964	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.025	0.000	25.468	0.023	0.023	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.840	-0.893	22.965	-0.223	-0.223	0.000	0.000	0.000	0.000
81	A	81	TRP	0	-0.028	-0.025	21.037	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.044	-0.010	15.876	0.040	0.040	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.025	0.007	14.080	0.017	0.017	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.013	0.009	11.976	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.757	-0.867	7.614	-2.675	-2.675	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.800	0.883	7.913	1.213	1.213	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.017	0.000	3.025	-0.464	-0.021	0.056	-0.168	-0.330	0.001
88	A	88	ALA	0	-0.016	0.009	3.487	1.355	2.054	0.007	-0.250	-0.456	0.000
89	A	89	LYS	1	0.833	0.902	4.072	0.759	0.882	-0.001	-0.071	-0.051	0.000
90	A	90	PHE	0	-0.005	-0.029	6.363	0.153	0.153	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.044	-0.028	8.372	0.210	0.210	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.811	-0.868	7.729	-1.915	-1.915	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.930	-0.962	8.783	-0.591	-0.591	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.007	-0.015	6.322	-0.197	-0.197	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.002	-0.005	8.776	0.225	0.225	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.013	-0.008	9.816	0.062	0.062	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.070	-0.043	8.282	0.357	0.357	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.001	-0.004	2.477	-1.847	-0.863	1.731	-0.539	-2.176	0.000
99	A	99	MET	0	-0.038	0.015	4.527	1.297	1.744	0.001	-0.065	-0.382	0.000
100	A	100	SER	0	-0.011	-0.063	2.538	-3.662	-1.210	5.194	-3.783	-3.863	-0.013
101	A	101	GLY	0	0.025	0.006	3.014	-2.042	-3.216	0.178	2.003	-1.006	-0.008
102	A	102	HIS	0	-0.066	-0.027	5.447	-0.186	-0.186	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.032	-0.011	7.109	0.143	0.143	0.000	0.000	0.000	0.000
104	A	104	MET	0	0.033	0.017	10.342	-0.058	-0.058	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.017	-0.014	12.850	-0.053	-0.053	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.015	0.019	15.306	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.035	-0.012	18.054	0.048	0.048	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.820	-0.892	20.675	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.003	0.006	22.981	0.019	0.019	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.034	0.022	24.957	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.886	0.937	27.586	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.014	0.017	27.034	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.014	0.004	29.311	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.001	-0.004	30.110	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.006	0.000	31.959	0.008	0.008	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.872	-0.940	33.106	-0.073	-0.073	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.039	-0.014	31.501	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.006	0.004	28.857	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.892	0.940	26.247	0.131	0.131	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.034	0.036	25.880	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.023	-0.010	22.961	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	TRP	0	-0.018	-0.034	24.116	0.020	0.020	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.022	0.006	20.372	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.783	0.883	23.497	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.034	0.010	19.814	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.030	-0.011	20.312	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.788	-0.906	19.660	0.335	0.335	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.065	-0.038	21.062	0.017	0.017	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.012	-0.010	20.974	0.020	0.020	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.054	0.012	14.806	0.031	0.031	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.049	-0.016	18.129	0.029	0.029	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.750	0.883	18.218	-0.591	-0.591	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.036	-0.057	15.016	0.022	0.022	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.054	-0.016	16.353	0.026	0.026	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.024	0.010	18.134	-0.068	-0.068	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.036	-0.047	19.704	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.775	0.893	20.287	-0.090	-0.090	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.047	0.042	16.852	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.005	0.005	11.804	-0.076	-0.076	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.019	-0.013	13.215	0.108	0.108	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.074	0.031	10.861	-0.123	-0.123	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.049	-0.027	11.853	0.051	0.051	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.770	-0.875	13.944	-0.333	-0.333	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.050	0.013	9.875	-0.128	-0.128	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.041	-0.004	10.653	-0.184	-0.184	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.010	0.024	9.884	0.225	0.225	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.067	-0.037	11.867	-0.040	-0.040	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.032	0.018	15.042	0.065	0.065	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.036	-0.014	16.844	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.017	0.005	19.234	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.799	-0.909	22.868	0.096	0.096	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.020	0.006	22.324	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.043	-0.033	25.429	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.077	0.019	25.786	0.013	0.013	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.004	0.018	25.651	0.011	0.011	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.901	0.945	24.860	-0.073	-0.073	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.067	0.057	18.360	0.019	0.019	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.052	-0.008	23.408	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.060	0.042	18.726	0.024	0.024	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.026	-0.033	21.969	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.019	-0.009	20.374	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.057	0.035	20.521	0.017	0.017	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.029	0.001	23.278	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.729	-0.838	20.231	-0.389	-0.389	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.006	-0.005	17.934	-0.029	-0.029	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.088	-0.032	20.249	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.949	-0.975	23.109	-0.261	-0.261	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.845	0.908	18.172	0.510	0.510	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.041	-0.028	16.718	-0.049	-0.049	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.016	-0.030	18.223	0.069	0.069	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.031	0.012	18.324	0.051	0.051	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.013	-0.001	20.776	0.039	0.039	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.916	0.953	23.677	0.317	0.317	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.835	0.927	19.056	0.255	0.255	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.960	0.979	24.440	0.113	0.113	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.028	-0.003	26.623	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.003	0.001	27.907	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.032	-0.006	23.726	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.866	0.912	20.246	0.050	0.050	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.064	-0.024	17.868	-0.044	-0.044	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.044	0.003	13.434	0.131	0.131	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.034	-0.016	14.135	-0.045	-0.045	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.740	-0.837	6.500	1.895	1.895	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.004	-0.001	11.191	-0.138	-0.138	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.733	-0.846	9.790	1.662	1.662	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.020	0.007	5.428	-0.254	-0.173	-0.001	-0.009	-0.071	0.000
187	A	187	GLN	0	-0.042	-0.012	8.250	-0.289	-0.289	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.004	-0.036	10.188	-0.236	-0.236	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.044	-0.024	11.234	-0.053	-0.053	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.030	-0.006	10.360	-0.145	-0.145	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.010	0.007	12.428	-0.176	-0.176	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.016	0.008	15.537	-0.097	-0.097	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.720	-0.841	14.819	0.808	0.808	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.079	-0.061	15.504	-0.060	-0.060	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.009	-0.005	18.229	-0.075	-0.075	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.825	-0.894	20.532	0.480	0.480	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.923	0.971	14.563	-0.956	-0.956	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.007	-0.003	21.909	-0.048	-0.048	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.031	-0.018	24.198	-0.041	-0.041	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.079	0.045	25.115	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.013	0.000	25.663	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.903	0.942	27.522	-0.338	-0.338	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.935	-0.957	29.887	0.250	0.250	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.057	-0.044	29.502	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.052	-0.022	31.668	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.106	-0.031	33.485	-0.030	-0.030	0.000	0.000	0.000	0.000

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