FMO DATABASE

FMODB ID: 94L12

Calculation Name: 1ILV-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ILV

Chain ID: B

ChEMBL ID:

UniProt ID: P96112

Base Structure: X-ray

Registration Date: 2023-06-22

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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3164527.491344
FMO2-HF: Nuclear repulsion	3064680.590152
FMO2-HF: Total energy	-99846.901192
FMO2-MP2: Total energy	-100133.49309

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-18.599	-12.687	13.07	-6.53	-12.45	-0.051

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.032

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	ILE	0	0.007	0.000	2.262	-0.848	1.135	0.986	-0.704	-2.265	0.002
4	B	4	LEU	0	0.000	-0.001	5.684	0.098	0.098	0.000	0.000	0.000	0.000
5	B	5	VAL	0	-0.021	-0.009	9.074	0.015	0.015	0.000	0.000	0.000	0.000
6	B	6	THR	0	-0.023	-0.039	11.428	0.054	0.054	0.000	0.000	0.000	0.000
7	B	7	ASN	0	0.020	-0.026	14.586	-0.018	-0.018	0.000	0.000	0.000	0.000
8	B	8	ASP	-1	-0.773	-0.914	17.275	-0.114	-0.114	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.878	-0.939	20.351	-0.152	-0.152	0.000	0.000	0.000	0.000
10	B	10	GLY	0	0.046	0.044	21.127	0.009	0.009	0.000	0.000	0.000	0.000
11	B	11	ILE	0	-0.048	-0.034	17.999	-0.012	-0.012	0.000	0.000	0.000	0.000
12	B	12	GLN	0	-0.016	-0.024	19.851	-0.017	-0.017	0.000	0.000	0.000	0.000
13	B	13	SER	0	0.013	0.025	20.240	0.005	0.005	0.000	0.000	0.000	0.000
14	B	14	LYS	1	0.837	0.878	19.293	0.146	0.146	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.014	0.007	17.290	-0.015	-0.015	0.000	0.000	0.000	0.000
16	B	16	ILE	0	-0.054	-0.011	14.221	-0.040	-0.040	0.000	0.000	0.000	0.000
17	B	17	ILE	0	-0.004	0.003	14.121	-0.037	-0.037	0.000	0.000	0.000	0.000
18	B	18	VAL	0	0.045	0.025	14.590	-0.021	-0.021	0.000	0.000	0.000	0.000
19	B	19	LEU	0	0.001	0.017	9.098	-0.019	-0.019	0.000	0.000	0.000	0.000
20	B	20	ALA	0	0.012	0.007	9.985	-0.101	-0.101	0.000	0.000	0.000	0.000
21	B	21	GLU	-1	-0.947	-0.969	10.684	-0.190	-0.190	0.000	0.000	0.000	0.000
22	B	22	LEU	0	-0.009	-0.008	10.328	0.027	0.027	0.000	0.000	0.000	0.000
23	B	23	LEU	0	0.002	0.004	4.685	-0.157	-0.075	-0.001	-0.002	-0.078	0.000
24	B	24	SER	0	-0.040	-0.035	6.440	-0.048	-0.048	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.866	-0.894	8.594	-0.134	-0.134	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.855	-0.920	5.573	-0.961	-0.961	0.000	0.000	0.000	0.000
27	B	27	HIS	1	0.797	0.897	2.486	-1.544	0.849	2.779	-1.114	-4.059	-0.003
28	B	28	GLU	-1	-0.780	-0.877	4.208	-0.384	0.014	0.000	-0.076	-0.321	0.000
29	B	29	VAL	0	-0.001	0.000	5.579	-0.769	-0.769	0.000	0.000	0.000	0.000
30	B	30	PHE	0	-0.011	-0.005	7.984	0.226	0.226	0.000	0.000	0.000	0.000
31	B	31	VAL	0	0.027	0.004	10.879	-0.042	-0.042	0.000	0.000	0.000	0.000
32	B	32	VAL	0	-0.014	-0.006	13.602	0.045	0.045	0.000	0.000	0.000	0.000
33	B	33	ALA	0	0.042	0.039	16.377	-0.010	-0.010	0.000	0.000	0.000	0.000
34	B	34	PRO	0	0.052	0.024	18.971	0.013	0.013	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.871	-0.931	22.642	-0.098	-0.098	0.000	0.000	0.000	0.000
36	B	36	LYN	0	-0.033	0.017	24.813	0.010	0.010	0.000	0.000	0.000	0.000
37	B	37	GLU	-1	-0.859	-0.915	24.684	-0.108	-0.108	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.807	0.891	24.350	0.111	0.111	0.000	0.000	0.000	0.000
39	B	39	SER	0	0.012	-0.005	25.257	-0.003	-0.003	0.000	0.000	0.000	0.000
40	B	40	ALA	0	-0.013	0.005	25.710	0.006	0.006	0.000	0.000	0.000	0.000
41	B	41	THR	0	0.016	0.011	24.177	0.003	0.003	0.000	0.000	0.000	0.000
42	B	42	GLY	0	0.070	0.054	24.744	0.006	0.006	0.000	0.000	0.000	0.000
43	B	43	HIS	0	-0.064	-0.042	19.871	-0.006	-0.006	0.000	0.000	0.000	0.000
44	B	44	SER	0	-0.041	-0.023	24.254	0.004	0.004	0.000	0.000	0.000	0.000
45	B	45	ILE	0	-0.030	-0.013	23.790	-0.008	-0.008	0.000	0.000	0.000	0.000
46	B	46	THR	0	-0.074	-0.065	25.929	0.009	0.009	0.000	0.000	0.000	0.000
47	B	47	ILE	0	-0.024	-0.017	27.200	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	48	HIS	0	0.018	0.011	29.618	0.004	0.004	0.000	0.000	0.000	0.000
49	B	49	VAL	0	-0.019	-0.013	31.066	0.004	0.004	0.000	0.000	0.000	0.000
50	B	50	PRO	0	-0.014	-0.011	29.930	-0.003	-0.003	0.000	0.000	0.000	0.000
51	B	51	LEU	0	0.013	0.030	23.593	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	52	TRP	0	-0.026	-0.010	26.604	0.005	0.005	0.000	0.000	0.000	0.000
53	B	53	MET	0	-0.003	-0.006	19.847	-0.014	-0.014	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.842	0.915	23.137	0.095	0.095	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.921	0.964	17.918	0.091	0.091	0.000	0.000	0.000	0.000
56	B	56	VAL	0	-0.017	-0.004	20.067	0.011	0.011	0.000	0.000	0.000	0.000
57	B	57	PHE	0	-0.018	-0.008	19.444	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	58	ILE	0	0.012	0.004	15.629	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	59	SER	0	0.049	-0.004	14.869	0.003	0.003	0.000	0.000	0.000	0.000
60	B	60	GLU	-1	-0.857	-0.904	16.119	-0.053	-0.053	0.000	0.000	0.000	0.000
61	B	61	ARG	1	0.801	0.896	11.406	0.137	0.137	0.000	0.000	0.000	0.000
62	B	62	VAL	0	-0.019	0.002	11.186	-0.031	-0.031	0.000	0.000	0.000	0.000
63	B	63	VAL	0	-0.025	-0.006	12.150	0.045	0.045	0.000	0.000	0.000	0.000
64	B	64	ALA	0	0.014	0.013	14.071	-0.043	-0.043	0.000	0.000	0.000	0.000
65	B	65	TYR	0	-0.026	-0.031	16.316	0.042	0.042	0.000	0.000	0.000	0.000
66	B	66	SER	0	-0.008	0.011	18.666	-0.012	-0.012	0.000	0.000	0.000	0.000
67	B	67	THR	0	-0.004	-0.039	20.343	0.013	0.013	0.000	0.000	0.000	0.000
68	B	68	THR	0	0.049	0.025	23.228	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	69	GLY	0	-0.001	-0.005	24.318	0.008	0.008	0.000	0.000	0.000	0.000
70	B	70	THR	0	-0.038	-0.042	23.557	-0.007	-0.007	0.000	0.000	0.000	0.000
71	B	71	PRO	0	0.083	0.043	18.630	-0.006	-0.006	0.000	0.000	0.000	0.000
72	B	72	ALA	0	0.023	0.027	18.500	-0.015	-0.015	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.745	-0.853	19.386	-0.105	-0.105	0.000	0.000	0.000	0.000
74	B	74	CYS	0	-0.081	-0.009	18.024	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	75	VAL	0	0.054	0.030	13.955	-0.020	-0.020	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.808	0.902	15.577	0.095	0.095	0.000	0.000	0.000	0.000
77	B	77	LEU	0	0.007	-0.011	17.874	0.000	0.000	0.000	0.000	0.000	0.000
78	B	78	ALA	0	0.043	0.012	13.321	0.000	0.000	0.000	0.000	0.000	0.000
79	B	79	TYR	0	0.023	0.011	11.658	0.008	0.008	0.000	0.000	0.000	0.000
80	B	80	ASN	0	-0.085	-0.061	14.044	0.007	0.007	0.000	0.000	0.000	0.000
81	B	81	VAL	0	-0.050	-0.015	17.076	0.019	0.019	0.000	0.000	0.000	0.000
82	B	82	VAL	0	-0.049	-0.013	14.428	0.015	0.015	0.000	0.000	0.000	0.000
83	B	83	MET	0	-0.013	0.008	10.161	-0.035	-0.035	0.000	0.000	0.000	0.000
84	B	84	ASP	-1	-0.836	-0.902	10.874	-0.171	-0.171	0.000	0.000	0.000	0.000
85	B	85	LYS	1	0.890	0.950	12.462	0.126	0.126	0.000	0.000	0.000	0.000
86	B	86	ARG	1	0.812	0.902	7.888	0.186	0.186	0.000	0.000	0.000	0.000
87	B	87	VAL	0	0.001	-0.005	6.396	-0.114	-0.114	0.000	0.000	0.000	0.000
88	B	88	ASP	-1	-0.819	-0.892	1.947	-11.725	-12.707	8.847	-4.253	-3.611	-0.049
89	B	89	LEU	0	-0.025	-0.012	2.586	-0.030	0.913	0.270	-0.186	-1.028	-0.001
90	B	90	ILE	0	-0.020	0.004	6.051	-0.426	-0.426	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.014	-0.003	6.402	0.014	0.014	0.000	0.000	0.000	0.000
92	B	92	SER	0	-0.036	-0.038	9.353	0.004	0.004	0.000	0.000	0.000	0.000
93	B	93	GLY	0	0.020	-0.019	12.190	-0.008	-0.008	0.000	0.000	0.000	0.000
94	B	94	VAL	0	-0.056	-0.019	13.131	0.036	0.036	0.000	0.000	0.000	0.000
95	B	95	ASN	0	0.061	0.048	15.175	0.020	0.020	0.000	0.000	0.000	0.000
96	B	96	ARG	1	0.847	0.914	18.495	0.109	0.109	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.013	0.005	21.505	0.014	0.014	0.000	0.000	0.000	0.000
98	B	98	PRO	0	-0.047	-0.012	21.234	-0.013	-0.013	0.000	0.000	0.000	0.000
99	B	99	ASN	0	0.019	0.014	19.590	0.017	0.017	0.000	0.000	0.000	0.000
100	B	100	MET	0	-0.008	0.018	20.789	-0.008	-0.008	0.000	0.000	0.000	0.000
101	B	101	GLY	0	0.024	0.025	23.355	0.005	0.005	0.000	0.000	0.000	0.000
102	B	102	MET	0	-0.052	-0.046	25.252	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	103	ASP	-1	-0.800	-0.871	25.583	-0.083	-0.083	0.000	0.000	0.000	0.000
104	B	104	ILE	0	-0.047	-0.027	21.221	-0.006	-0.006	0.000	0.000	0.000	0.000
105	B	105	LEU	0	-0.041	-0.016	22.821	-0.003	-0.003	0.000	0.000	0.000	0.000
106	B	106	HIS	0	-0.027	-0.025	25.472	0.004	0.004	0.000	0.000	0.000	0.000
107	B	107	SER	0	-0.034	-0.020	20.937	-0.006	-0.006	0.000	0.000	0.000	0.000
108	B	108	GLY	0	0.044	0.029	21.617	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	THR	0	-0.045	-0.043	16.129	-0.009	-0.009	0.000	0.000	0.000	0.000
110	B	110	VAL	0	0.036	0.021	16.657	-0.017	-0.017	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.009	0.000	17.457	-0.005	-0.005	0.000	0.000	0.000	0.000
112	B	112	GLY	0	0.018	0.009	16.484	0.004	0.004	0.000	0.000	0.000	0.000
113	B	113	ALA	0	0.006	-0.004	13.207	-0.008	-0.008	0.000	0.000	0.000	0.000
114	B	114	MET	0	0.014	0.015	14.250	0.019	0.019	0.000	0.000	0.000	0.000
115	B	115	GLU	-1	-0.806	-0.885	17.083	-0.095	-0.095	0.000	0.000	0.000	0.000
116	B	116	GLY	0	0.022	-0.001	13.316	0.003	0.003	0.000	0.000	0.000	0.000
117	B	117	ALA	0	0.034	0.026	14.165	0.018	0.018	0.000	0.000	0.000	0.000
118	B	118	MET	0	-0.049	-0.023	15.110	0.019	0.019	0.000	0.000	0.000	0.000
119	B	119	MET	0	-0.079	-0.037	14.483	0.006	0.006	0.000	0.000	0.000	0.000
120	B	120	ASN	0	-0.049	-0.028	14.803	0.008	0.008	0.000	0.000	0.000	0.000
121	B	121	ILE	0	0.020	0.027	8.849	0.019	0.019	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.027	0.029	7.057	-0.067	-0.067	0.000	0.000	0.000	0.000
123	B	123	SER	0	0.005	-0.012	8.428	-0.051	-0.051	0.000	0.000	0.000	0.000
124	B	124	ILE	0	-0.008	-0.008	6.814	0.006	0.006	0.000	0.000	0.000	0.000
125	B	125	ALA	0	0.004	0.011	10.381	-0.018	-0.018	0.000	0.000	0.000	0.000
126	B	126	ILE	0	0.001	-0.003	11.244	0.001	0.001	0.000	0.000	0.000	0.000
127	B	127	SER	0	-0.023	0.007	13.694	0.018	0.018	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.001	-0.010	17.162	0.002	0.002	0.000	0.000	0.000	0.000
129	B	129	ALA	0	-0.012	-0.019	19.216	0.014	0.014	0.000	0.000	0.000	0.000
130	B	130	ASN	0	-0.016	-0.013	22.022	0.016	0.016	0.000	0.000	0.000	0.000
131	B	131	TYR	0	0.082	0.033	24.340	-0.005	-0.005	0.000	0.000	0.000	0.000
132	B	132	GLU	-1	-0.903	-0.937	26.266	-0.082	-0.082	0.000	0.000	0.000	0.000
133	B	133	SER	0	-0.093	-0.058	26.865	0.004	0.004	0.000	0.000	0.000	0.000
134	B	134	PRO	0	-0.016	0.012	21.696	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.846	-0.919	19.453	-0.191	-0.191	0.000	0.000	0.000	0.000
136	B	136	PHE	0	0.004	0.005	17.222	-0.010	-0.010	0.000	0.000	0.000	0.000
137	B	137	GLU	-1	-0.739	-0.859	15.535	-0.220	-0.220	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.015	0.012	15.097	-0.035	-0.035	0.000	0.000	0.000	0.000
139	B	139	ALA	0	-0.003	-0.004	14.739	-0.028	-0.028	0.000	0.000	0.000	0.000
140	B	140	ALA	0	0.005	-0.003	11.308	-0.057	-0.057	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.797	0.864	10.272	0.225	0.225	0.000	0.000	0.000	0.000
142	B	142	PHE	0	0.049	0.022	11.021	-0.055	-0.055	0.000	0.000	0.000	0.000
143	B	143	LEU	0	0.005	0.000	6.874	-0.016	-0.016	0.000	0.000	0.000	0.000
144	B	144	ILE	0	-0.010	-0.011	6.371	-0.208	-0.208	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.880	-0.953	6.498	-0.609	-0.609	0.000	0.000	0.000	0.000
146	B	146	PHE	0	0.015	0.004	8.204	0.011	0.011	0.000	0.000	0.000	0.000
147	B	147	LEU	0	-0.049	-0.038	2.860	-0.652	0.088	0.190	-0.153	-0.776	0.000
148	B	148	LYS	1	0.771	0.902	4.177	0.307	0.531	0.000	-0.035	-0.189	0.000
149	B	149	GLU	-1	-0.925	-0.937	6.412	-0.055	-0.055	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.049	-0.029	8.038	0.109	0.109	0.000	0.000	0.000	0.000
151	B	151	ASP	-1	-0.864	-0.927	7.742	0.352	0.352	0.000	0.000	0.000	0.000
152	B	152	PHE	0	0.043	-0.010	4.419	-0.144	-0.013	-0.001	-0.007	-0.123	0.000
153	B	153	SER	0	-0.063	-0.023	9.279	-0.060	-0.060	0.000	0.000	0.000	0.000
154	B	154	LEU	0	-0.067	-0.028	12.229	-0.045	-0.045	0.000	0.000	0.000	0.000
155	B	155	LEU	0	-0.073	-0.024	10.482	-0.038	-0.038	0.000	0.000	0.000	0.000
156	B	156	ASP	-1	-0.880	-0.935	14.183	0.014	0.014	0.000	0.000	0.000	0.000
157	B	157	PRO	0	-0.013	-0.027	16.381	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	158	PHE	0	-0.072	-0.039	17.638	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	159	THR	0	-0.025	-0.006	15.438	-0.016	-0.016	0.000	0.000	0.000	0.000
160	B	160	MET	0	-0.047	-0.004	12.908	0.013	0.013	0.000	0.000	0.000	0.000
161	B	161	LEU	0	-0.018	-0.012	10.040	0.005	0.005	0.000	0.000	0.000	0.000
162	B	162	ASN	0	-0.030	-0.020	13.133	-0.041	-0.041	0.000	0.000	0.000	0.000
163	B	163	ILE	0	-0.002	0.000	10.590	0.012	0.012	0.000	0.000	0.000	0.000
164	B	164	ASN	0	0.001	-0.010	14.820	-0.004	-0.004	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.060	0.022	14.733	0.007	0.007	0.000	0.000	0.000	0.000
166	B	166	PRO	0	-0.004	0.008	17.786	0.008	0.008	0.000	0.000	0.000	0.000
167	B	167	ALA	0	0.005	0.003	20.805	-0.008	-0.008	0.000	0.000	0.000	0.000
168	B	168	GLY	0	0.000	-0.012	22.095	0.015	0.015	0.000	0.000	0.000	0.000
169	B	169	GLU	-1	-0.912	-0.947	22.370	-0.098	-0.098	0.000	0.000	0.000	0.000
170	B	170	ILE	0	0.011	0.015	16.838	0.003	0.003	0.000	0.000	0.000	0.000
171	B	171	LYS	1	0.807	0.895	20.472	0.086	0.086	0.000	0.000	0.000	0.000
172	B	172	GLY	0	-0.002	0.003	18.253	0.009	0.009	0.000	0.000	0.000	0.000
173	B	173	TRP	0	-0.059	-0.026	13.768	0.003	0.003	0.000	0.000	0.000	0.000
174	B	174	ARG	1	0.889	0.934	17.424	0.120	0.120	0.000	0.000	0.000	0.000
175	B	175	PHE	0	0.036	0.029	14.167	-0.008	-0.008	0.000	0.000	0.000	0.000
176	B	176	THR	0	-0.044	-0.004	18.769	0.004	0.004	0.000	0.000	0.000	0.000
177	B	177	ARG	1	0.815	0.877	20.636	0.053	0.053	0.000	0.000	0.000	0.000
178	B	178	GLN	0	0.008	-0.007	23.067	-0.005	-0.005	0.000	0.000	0.000	0.000
179	B	179	SER	0	-0.073	-0.055	24.047	0.007	0.007	0.000	0.000	0.000	0.000
180	B	180	ARG	1	0.778	0.857	27.375	0.045	0.045	0.000	0.000	0.000	0.000
181	B	181	ARG	1	0.854	0.924	27.110	0.085	0.085	0.000	0.000	0.000	0.000
182	B	182	ARG	1	0.795	0.859	29.635	0.049	0.049	0.000	0.000	0.000	0.000
183	B	183	TRP	0	0.011	-0.015	29.315	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	ASN	0	-0.086	-0.039	34.738	0.004	0.004	0.000	0.000	0.000	0.000
185	B	185	ASP	-1	-0.872	-0.939	36.094	-0.055	-0.055	0.000	0.000	0.000	0.000
186	B	186	TYR	0	-0.060	-0.042	38.749	0.003	0.003	0.000	0.000	0.000	0.000
187	B	187	PHE	0	0.019	-0.007	39.252	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	188	GLU	-1	-0.879	-0.919	42.946	-0.039	-0.039	0.000	0.000	0.000	0.000
189	B	189	GLU	-1	-0.818	-0.871	44.974	-0.032	-0.032	0.000	0.000	0.000	0.000
190	B	190	ARG	1	0.853	0.917	43.138	0.042	0.042	0.000	0.000	0.000	0.000
191	B	191	VAL	0	0.001	0.005	48.741	0.000	0.000	0.000	0.000	0.000	0.000
192	B	192	SER	0	-0.012	-0.010	49.383	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	193	PRO	0	-0.033	-0.042	50.159	0.001	0.001	0.000	0.000	0.000	0.000
194	B	194	PHE	0	-0.012	-0.004	48.776	0.001	0.001	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.014	0.004	54.312	0.001	0.001	0.000	0.000	0.000	0.000
196	B	196	GLU	-1	-0.918	-0.952	49.298	-0.032	-0.032	0.000	0.000	0.000	0.000
197	B	197	LYS	1	0.813	0.898	49.771	0.029	0.029	0.000	0.000	0.000	0.000
198	B	198	TYR	0	0.007	0.004	44.140	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	199	TYR	0	-0.020	-0.052	43.270	0.001	0.001	0.000	0.000	0.000	0.000
200	B	200	TRP	0	-0.015	0.001	36.834	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	201	MET	0	-0.013	0.007	35.535	0.001	0.001	0.000	0.000	0.000	0.000
202	B	202	MET	0	-0.022	-0.005	36.584	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	203	GLY	0	0.071	0.020	36.693	0.002	0.002	0.000	0.000	0.000	0.000
204	B	204	GLU	-1	-0.928	-0.944	36.124	-0.055	-0.055	0.000	0.000	0.000	0.000
205	B	205	VAL	0	-0.007	0.004	31.046	0.001	0.001	0.000	0.000	0.000	0.000
206	B	206	ILE	0	-0.056	-0.018	33.514	0.004	0.004	0.000	0.000	0.000	0.000
207	B	207	GLU	-1	-0.796	-0.904	29.840	-0.077	-0.077	0.000	0.000	0.000	0.000
208	B	208	ASP	-1	-0.725	-0.828	32.915	-0.048	-0.048	0.000	0.000	0.000	0.000
209	B	209	ASP	-1	-0.787	-0.889	30.377	-0.057	-0.057	0.000	0.000	0.000	0.000
210	B	210	ASP	-1	-0.835	-0.889	32.947	-0.042	-0.042	0.000	0.000	0.000	0.000
211	B	211	ARG	1	0.836	0.901	28.940	0.044	0.044	0.000	0.000	0.000	0.000
212	B	212	ASP	-1	-0.865	-0.920	29.864	-0.052	-0.052	0.000	0.000	0.000	0.000
213	B	213	ASP	-1	-0.755	-0.838	25.388	-0.058	-0.058	0.000	0.000	0.000	0.000
214	B	214	VAL	0	-0.020	-0.019	24.645	-0.003	-0.003	0.000	0.000	0.000	0.000
215	B	215	ASP	-1	-0.714	-0.833	21.858	-0.094	-0.094	0.000	0.000	0.000	0.000
216	B	216	TYR	0	0.021	-0.046	23.000	-0.005	-0.005	0.000	0.000	0.000	0.000
217	B	217	LYS	1	0.781	0.884	25.376	0.057	0.057	0.000	0.000	0.000	0.000
218	B	218	ALA	0	0.010	0.009	21.877	0.000	0.000	0.000	0.000	0.000	0.000
219	B	219	VAL	0	0.029	0.010	20.738	-0.002	-0.002	0.000	0.000	0.000	0.000
220	B	220	ARG	1	0.821	0.900	23.165	0.066	0.066	0.000	0.000	0.000	0.000
221	B	221	GLU	-1	-0.847	-0.902	26.122	-0.066	-0.066	0.000	0.000	0.000	0.000
222	B	222	GLY	0	0.010	0.014	23.936	0.003	0.003	0.000	0.000	0.000	0.000
223	B	223	TYR	0	-0.078	-0.040	20.536	-0.005	-0.005	0.000	0.000	0.000	0.000
224	B	224	VAL	0	0.017	-0.007	14.520	0.005	0.005	0.000	0.000	0.000	0.000
225	B	225	SER	0	-0.057	-0.017	17.804	0.006	0.006	0.000	0.000	0.000	0.000
226	B	226	ILE	0	0.009	-0.001	12.423	-0.022	-0.022	0.000	0.000	0.000	0.000
227	B	227	THR	0	0.033	0.012	15.979	0.026	0.026	0.000	0.000	0.000	0.000
228	B	228	PRO	0	0.006	0.014	16.085	-0.011	-0.011	0.000	0.000	0.000	0.000
229	B	229	ILE	0	-0.018	-0.014	16.878	0.005	0.005	0.000	0.000	0.000	0.000
230	B	230	HIS	0	0.064	0.038	17.581	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	231	PRO	0	0.022	0.010	19.916	-0.003	-0.003	0.000	0.000	0.000	0.000
232	B	232	PHE	0	-0.056	-0.023	22.177	0.003	0.003	0.000	0.000	0.000	0.000
233	B	233	LEU	0	0.029	0.009	25.603	0.001	0.001	0.000	0.000	0.000	0.000
234	B	234	THR	0	-0.016	0.000	28.081	0.000	0.000	0.000	0.000	0.000	0.000
235	B	235	ASN	0	0.035	0.017	30.605	0.002	0.002	0.000	0.000	0.000	0.000
236	B	236	GLU	-1	-0.819	-0.933	30.994	-0.024	-0.024	0.000	0.000	0.000	0.000
237	B	237	GLN	0	-0.015	-0.001	31.470	0.001	0.001	0.000	0.000	0.000	0.000
238	B	238	CYS	0	-0.029	-0.015	36.205	0.002	0.002	0.000	0.000	0.000	0.000
239	B	239	LEU	0	0.018	0.015	35.111	0.001	0.001	0.000	0.000	0.000	0.000
240	B	240	LYS	1	0.805	0.885	37.753	0.018	0.018	0.000	0.000	0.000	0.000
241	B	241	LYS	1	0.953	0.965	39.457	0.025	0.025	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.019	-0.019	40.181	0.001	0.001	0.000	0.000	0.000	0.000
243	B	243	ARG	1	0.965	0.975	36.532	0.020	0.020	0.000	0.000	0.000	0.000
244	B	244	GLU	-1	-0.843	-0.896	43.582	-0.015	-0.015	0.000	0.000	0.000	0.000
245	B	245	VAL	0	-0.055	-0.023	45.707	0.001	0.001	0.000	0.000	0.000	0.000
246	B	246	TYR	0	-0.089	-0.037	45.808	0.000	0.000	0.000	0.000	0.000	0.000
247	B	247	ASP	-1	-0.950	-0.952	47.679	-0.012	-0.012	0.000	0.000	0.000	0.000

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