FMO DATABASE

FMODB ID: JL2Z9

Calculation Name: 4TZO-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TZO

Chain ID: G

ChEMBL ID:

UniProt ID: G5EBG0

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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3112745.563165
FMO2-HF: Nuclear repulsion	3017219.829161
FMO2-HF: Total energy	-95525.734004
FMO2-MP2: Total energy	-95799.927466

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(G:17:ASP)

Summations of interaction energy for fragment #1(G:17:ASP)

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.
-114.021	-136.829	63.577	-25.907	-14.863	0.218

Interaction energy analysis for fragmet #1(G:17:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.783 / q_NPA : -0.835

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	G	19	ILE	0	0.013	0.037	3.893	-3.618	-1.695	-0.020	-0.987	-0.916	0.002
4	G	20	ASP	-1	-0.820	-0.888	7.118	27.899	27.899	0.000	0.000	0.000	0.000
5	G	21	ASP	-1	-0.751	-0.856	9.457	18.055	18.055	0.000	0.000	0.000	0.000
6	G	22	LYS	1	0.828	0.876	12.498	-18.304	-18.304	0.000	0.000	0.000	0.000
7	G	23	LYS	1	0.805	0.913	15.456	-16.377	-16.377	0.000	0.000	0.000	0.000
8	G	24	TRP	0	0.080	0.033	8.799	-2.130	-2.130	0.000	0.000	0.000	0.000
9	G	25	SER	0	0.014	0.005	12.651	-0.629	-0.629	0.000	0.000	0.000	0.000
10	G	26	LYS	1	0.880	0.959	13.629	-15.405	-15.405	0.000	0.000	0.000	0.000
11	G	27	LEU	0	-0.071	-0.038	15.582	-1.104	-1.104	0.000	0.000	0.000	0.000
12	G	28	PHE	0	0.039	0.007	11.161	-0.638	-0.638	0.000	0.000	0.000	0.000
13	G	29	PRO	0	0.026	0.015	8.894	-0.475	-0.475	0.000	0.000	0.000	0.000
14	G	30	ARG	1	0.840	0.905	8.051	-25.776	-25.776	0.000	0.000	0.000	0.000
15	G	31	ILE	0	0.007	0.006	3.732	0.127	0.737	0.008	-0.277	-0.342	0.001
16	G	32	VAL	0	0.005	-0.003	4.046	-8.922	-8.646	-0.001	-0.091	-0.184	0.000
17	G	33	SER	0	0.051	0.001	1.594	-28.059	-36.734	20.874	-8.214	-3.984	0.068
18	G	34	ASP	-1	-0.810	-0.877	4.494	29.058	29.177	0.000	-0.060	-0.060	0.000
19	G	35	PRO	0	0.088	0.014	7.851	-0.002	-0.002	0.000	0.000	0.000	0.000
20	G	36	ASP	-1	-0.783	-0.868	11.331	19.540	19.540	0.000	0.000	0.000	0.000
21	G	37	ARG	1	0.862	0.906	7.112	-38.234	-38.234	0.000	0.000	0.000	0.000
22	G	38	SER	0	-0.003	-0.014	8.666	0.973	0.973	0.000	0.000	0.000	0.000
23	G	39	SER	0	0.065	0.033	9.719	-1.753	-1.753	0.000	0.000	0.000	0.000
24	G	40	ASN	0	-0.074	-0.050	13.043	-2.169	-2.169	0.000	0.000	0.000	0.000
25	G	41	PHE	0	-0.012	-0.017	9.904	-0.922	-0.922	0.000	0.000	0.000	0.000
26	G	42	MET	0	-0.002	0.023	11.980	-1.426	-1.426	0.000	0.000	0.000	0.000
27	G	43	THR	0	-0.008	-0.011	14.482	-0.983	-0.983	0.000	0.000	0.000	0.000
28	G	44	ARG	1	0.818	0.929	14.507	-18.474	-18.474	0.000	0.000	0.000	0.000
29	G	45	ALA	0	-0.001	-0.011	14.062	-1.029	-1.029	0.000	0.000	0.000	0.000
30	G	46	ILE	0	0.055	0.034	16.085	-0.910	-0.910	0.000	0.000	0.000	0.000
31	G	47	TYR	0	0.003	-0.016	19.458	-0.596	-0.596	0.000	0.000	0.000	0.000
32	G	48	VAL	0	-0.043	-0.016	17.748	-0.854	-0.854	0.000	0.000	0.000	0.000
33	G	49	ALA	0	0.019	0.007	18.894	-0.717	-0.717	0.000	0.000	0.000	0.000
34	G	50	PHE	0	0.070	0.021	20.740	-0.650	-0.650	0.000	0.000	0.000	0.000
35	G	51	SER	0	-0.060	-0.036	23.335	-0.803	-0.803	0.000	0.000	0.000	0.000
36	G	52	ALA	0	-0.018	-0.010	23.046	-0.534	-0.534	0.000	0.000	0.000	0.000
37	G	53	VAL	0	0.022	0.023	24.615	-0.465	-0.465	0.000	0.000	0.000	0.000
38	G	54	LEU	0	0.023	0.011	26.947	-0.470	-0.470	0.000	0.000	0.000	0.000
39	G	55	ARG	1	0.765	0.875	28.268	-10.182	-10.182	0.000	0.000	0.000	0.000
40	G	56	ASN	0	-0.045	-0.039	27.062	-0.006	-0.006	0.000	0.000	0.000	0.000
41	G	57	ARG	1	0.804	0.866	30.082	-9.690	-9.690	0.000	0.000	0.000	0.000
42	G	58	ASN	0	-0.046	-0.017	32.475	-0.345	-0.345	0.000	0.000	0.000	0.000
43	G	59	ILE	0	0.073	0.066	31.584	-0.204	-0.204	0.000	0.000	0.000	0.000
44	G	60	LEU	0	-0.057	-0.018	31.135	-0.146	-0.146	0.000	0.000	0.000	0.000
45	G	61	GLY	0	0.093	0.048	33.540	0.169	0.169	0.000	0.000	0.000	0.000
46	G	62	GLN	0	0.006	-0.009	32.751	0.471	0.471	0.000	0.000	0.000	0.000
47	G	63	GLU	-1	-0.840	-0.935	32.674	9.109	9.109	0.000	0.000	0.000	0.000
48	G	64	TYR	0	0.004	0.023	31.976	0.005	0.005	0.000	0.000	0.000	0.000
49	G	65	PHE	0	-0.007	-0.009	27.047	0.474	0.474	0.000	0.000	0.000	0.000
50	G	66	THR	0	-0.035	-0.004	25.634	-0.257	-0.257	0.000	0.000	0.000	0.000
51	G	67	LYS	1	0.936	0.955	26.176	-10.810	-10.810	0.000	0.000	0.000	0.000
52	G	68	ASN	0	-0.026	-0.027	21.337	0.250	0.250	0.000	0.000	0.000	0.000
53	G	69	TYR	0	-0.027	-0.028	19.328	-0.853	-0.853	0.000	0.000	0.000	0.000
54	G	70	ILE	0	0.058	0.038	15.259	0.236	0.236	0.000	0.000	0.000	0.000
55	G	71	THR	0	0.061	0.028	13.540	0.982	0.982	0.000	0.000	0.000	0.000
56	G	72	GLU	-1	-0.885	-0.947	15.469	16.877	16.877	0.000	0.000	0.000	0.000
57	G	73	LYS	1	0.954	0.978	16.745	-17.858	-17.858	0.000	0.000	0.000	0.000
58	G	74	LEU	0	0.012	0.028	18.026	-0.622	-0.622	0.000	0.000	0.000	0.000
59	G	75	LYS	1	0.883	0.954	19.955	-12.332	-12.332	0.000	0.000	0.000	0.000
60	G	76	CYS	0	0.025	0.018	21.139	0.079	0.079	0.000	0.000	0.000	0.000
61	G	77	MET	0	-0.023	-0.006	23.185	-0.313	-0.313	0.000	0.000	0.000	0.000
62	G	78	THR	0	0.067	0.022	21.194	0.358	0.358	0.000	0.000	0.000	0.000
63	G	79	LEU	0	0.040	0.038	24.449	-0.422	-0.422	0.000	0.000	0.000	0.000
64	G	80	CYS	0	-0.057	-0.002	26.308	0.360	0.360	0.000	0.000	0.000	0.000
65	G	81	PHE	0	0.065	0.029	22.740	-0.327	-0.327	0.000	0.000	0.000	0.000
66	G	82	ARG	1	0.908	0.947	28.684	-10.899	-10.899	0.000	0.000	0.000	0.000
67	G	83	ASN	0	-0.010	-0.002	31.927	-0.416	-0.416	0.000	0.000	0.000	0.000
68	G	84	LEU	0	0.043	0.023	32.791	0.280	0.280	0.000	0.000	0.000	0.000
69	G	85	ARG	1	1.039	1.020	33.864	-8.612	-8.612	0.000	0.000	0.000	0.000
70	G	86	SER	0	0.026	-0.005	29.873	0.044	0.044	0.000	0.000	0.000	0.000
71	G	87	ASN	0	-0.026	-0.013	29.066	0.808	0.808	0.000	0.000	0.000	0.000
72	G	88	GLN	0	0.028	0.009	29.245	0.267	0.267	0.000	0.000	0.000	0.000
73	G	89	ILE	0	0.045	0.029	28.110	0.181	0.181	0.000	0.000	0.000	0.000
74	G	90	ALA	0	-0.034	-0.021	25.288	0.427	0.427	0.000	0.000	0.000	0.000
75	G	91	GLN	0	-0.042	-0.007	25.021	0.341	0.341	0.000	0.000	0.000	0.000
76	G	92	LEU	0	0.046	0.037	26.565	0.299	0.299	0.000	0.000	0.000	0.000
77	G	93	LEU	0	-0.018	-0.010	23.129	0.341	0.341	0.000	0.000	0.000	0.000
78	G	94	ARG	1	0.796	0.885	19.211	-15.067	-15.067	0.000	0.000	0.000	0.000
79	G	95	ASN	0	-0.037	-0.038	22.375	0.908	0.908	0.000	0.000	0.000	0.000
80	G	96	ALA	0	0.036	0.016	24.086	0.138	0.138	0.000	0.000	0.000	0.000
81	G	97	GLY	0	-0.002	-0.009	19.886	0.346	0.346	0.000	0.000	0.000	0.000
82	G	98	ASP	-1	-0.794	-0.886	19.082	17.184	17.184	0.000	0.000	0.000	0.000
83	G	99	ALA	0	0.023	0.021	20.454	0.238	0.238	0.000	0.000	0.000	0.000
84	G	100	THR	0	-0.062	-0.030	16.015	-0.065	-0.065	0.000	0.000	0.000	0.000
85	G	101	LYS	1	0.829	0.897	17.042	-17.466	-17.466	0.000	0.000	0.000	0.000
86	G	102	ASP	-1	-0.928	-0.967	17.770	15.778	15.778	0.000	0.000	0.000	0.000
87	G	103	GLY	0	0.021	0.011	19.775	-0.135	-0.135	0.000	0.000	0.000	0.000
88	G	104	PHE	0	-0.019	0.003	20.610	-0.442	-0.442	0.000	0.000	0.000	0.000
89	G	105	LEU	0	0.019	0.017	20.797	-0.704	-0.704	0.000	0.000	0.000	0.000
90	G	106	LYS	1	0.832	0.924	21.798	-10.734	-10.734	0.000	0.000	0.000	0.000
91	G	107	GLU	-1	-0.791	-0.871	22.831	12.349	12.349	0.000	0.000	0.000	0.000
92	G	108	VAL	0	-0.028	-0.008	23.123	-0.347	-0.347	0.000	0.000	0.000	0.000
93	G	109	SER	0	-0.005	-0.041	24.538	0.589	0.589	0.000	0.000	0.000	0.000
94	G	110	LEU	0	-0.071	-0.014	27.274	-0.276	-0.276	0.000	0.000	0.000	0.000
95	G	111	VAL	0	0.015	0.005	29.377	0.055	0.055	0.000	0.000	0.000	0.000
96	G	112	ILE	0	-0.016	-0.012	32.303	-0.096	-0.096	0.000	0.000	0.000	0.000
97	G	113	THR	0	-0.036	-0.022	35.460	0.040	0.040	0.000	0.000	0.000	0.000
98	G	114	ASN	0	0.006	-0.004	39.092	-0.041	-0.041	0.000	0.000	0.000	0.000
99	G	115	ASN	0	-0.042	-0.043	42.686	-0.149	-0.149	0.000	0.000	0.000	0.000
100	G	116	GLU	-1	-0.945	-0.947	40.415	8.069	8.069	0.000	0.000	0.000	0.000
101	G	117	GLY	0	0.033	-0.010	40.212	-0.164	-0.164	0.000	0.000	0.000	0.000
102	G	118	ASP	-1	-0.816	-0.873	40.660	7.509	7.509	0.000	0.000	0.000	0.000
103	G	119	LEU	0	0.025	-0.001	38.883	0.255	0.255	0.000	0.000	0.000	0.000
104	G	120	GLU	-1	-0.826	-0.891	37.962	8.206	8.206	0.000	0.000	0.000	0.000
105	G	121	ALA	0	-0.045	-0.021	35.287	-0.059	-0.059	0.000	0.000	0.000	0.000
106	G	122	ILE	0	-0.018	0.000	37.312	-0.065	-0.065	0.000	0.000	0.000	0.000
107	G	123	GLU	-1	-0.755	-0.846	32.432	9.657	9.657	0.000	0.000	0.000	0.000
108	G	124	VAL	0	0.012	0.009	29.025	0.004	0.004	0.000	0.000	0.000	0.000
109	G	125	PHE	0	-0.046	-0.018	25.980	0.315	0.315	0.000	0.000	0.000	0.000
110	G	126	SER	0	0.027	0.006	25.412	0.043	0.043	0.000	0.000	0.000	0.000
111	G	127	MET	0	-0.062	-0.034	17.926	0.446	0.446	0.000	0.000	0.000	0.000
112	G	128	LYS	1	0.897	0.958	21.091	-12.718	-12.718	0.000	0.000	0.000	0.000
113	G	129	PHE	0	0.004	-0.021	16.954	1.107	1.107	0.000	0.000	0.000	0.000
114	G	130	ILE	0	-0.012	0.016	17.192	-0.839	-0.839	0.000	0.000	0.000	0.000
115	G	131	TYR	0	-0.006	-0.016	15.816	1.790	1.790	0.000	0.000	0.000	0.000
116	G	132	PHE	0	-0.005	-0.013	13.357	-0.491	-0.491	0.000	0.000	0.000	0.000
117	G	133	GLU	-1	-0.842	-0.894	15.088	16.572	16.572	0.000	0.000	0.000	0.000
118	G	134	ASN	0	-0.005	-0.020	14.376	1.208	1.208	0.000	0.000	0.000	0.000
119	G	135	GLY	0	-0.037	-0.022	11.014	-0.182	-0.182	0.000	0.000	0.000	0.000
120	G	136	GLY	0	0.043	0.025	10.035	2.228	2.228	0.000	0.000	0.000	0.000
121	G	137	VAL	0	-0.061	-0.013	11.110	0.242	0.242	0.000	0.000	0.000	0.000
122	G	138	VAL	0	0.018	0.003	13.438	-0.716	-0.716	0.000	0.000	0.000	0.000
123	G	139	ALA	0	0.008	0.009	16.993	0.331	0.331	0.000	0.000	0.000	0.000
124	G	140	ARG	1	0.812	0.881	18.311	-16.427	-16.427	0.000	0.000	0.000	0.000
125	G	141	LEU	0	-0.023	-0.013	21.086	0.122	0.122	0.000	0.000	0.000	0.000
126	G	142	SER	0	-0.060	-0.044	22.870	0.002	0.002	0.000	0.000	0.000	0.000
127	G	143	THR	0	0.009	0.004	24.861	-0.083	-0.083	0.000	0.000	0.000	0.000
128	G	144	ASP	-1	-0.794	-0.892	28.658	9.577	9.577	0.000	0.000	0.000	0.000
129	G	145	LYS	1	0.815	0.883	31.686	-10.035	-10.035	0.000	0.000	0.000	0.000
130	G	146	ASN	0	-0.096	-0.047	34.718	-0.413	-0.413	0.000	0.000	0.000	0.000
131	G	147	GLY	0	-0.026	-0.010	32.955	-0.144	-0.144	0.000	0.000	0.000	0.000
132	G	148	GLN	0	-0.035	-0.015	32.060	0.040	0.040	0.000	0.000	0.000	0.000
133	G	149	GLU	-1	-0.851	-0.938	25.976	12.551	12.551	0.000	0.000	0.000	0.000
134	G	150	ASP	-1	-0.749	-0.842	25.715	11.661	11.661	0.000	0.000	0.000	0.000
135	G	151	PRO	0	0.010	-0.015	26.167	0.440	0.440	0.000	0.000	0.000	0.000
136	G	152	HIS	0	-0.036	-0.015	20.769	-0.285	-0.285	0.000	0.000	0.000	0.000
137	G	153	PHE	0	-0.018	-0.016	21.263	0.964	0.964	0.000	0.000	0.000	0.000
138	G	154	ALA	0	0.046	0.028	20.815	0.896	0.896	0.000	0.000	0.000	0.000
139	G	155	LYS	1	0.854	0.922	18.545	-15.370	-15.370	0.000	0.000	0.000	0.000
140	G	156	LEU	0	-0.017	-0.017	15.942	0.964	0.964	0.000	0.000	0.000	0.000
141	G	157	ALA	0	-0.002	0.004	15.969	1.506	1.506	0.000	0.000	0.000	0.000
142	G	158	GLN	0	-0.033	-0.014	17.214	0.063	0.063	0.000	0.000	0.000	0.000
143	G	159	LEU	0	-0.047	-0.001	12.835	0.647	0.647	0.000	0.000	0.000	0.000
144	G	160	VAL	0	0.037	0.018	10.003	0.641	0.641	0.000	0.000	0.000	0.000
145	G	161	TYR	0	-0.055	-0.061	1.556	-24.828	-37.114	26.868	-9.874	-4.709	0.083
146	G	162	GLU	-1	-0.955	-0.973	6.960	29.965	29.965	0.000	0.000	0.000	0.000
147	G	163	GLY	0	0.003	0.013	2.825	-1.960	-0.514	0.649	-1.209	-0.886	0.010
148	G	164	GLY	0	0.013	-0.010	1.733	-22.604	-29.231	15.109	-5.065	-3.417	0.049
149	G	165	ASP	-1	-0.830	-0.922	3.551	20.700	21.106	0.090	-0.130	-0.365	0.005
150	G	166	SER	0	0.005	-0.003	6.244	-7.044	-7.044	0.000	0.000	0.000	0.000
151	G	167	VAL	0	0.008	0.009	5.801	-4.470	-4.470	0.000	0.000	0.000	0.000
152	G	168	ARG	1	0.713	0.815	7.981	-32.719	-32.719	0.000	0.000	0.000	0.000
153	G	169	ASP	-1	-0.809	-0.882	9.985	21.792	21.792	0.000	0.000	0.000	0.000
154	G	170	GLN	0	0.053	0.045	9.388	-2.162	-2.162	0.000	0.000	0.000	0.000
155	G	171	MET	0	0.000	0.020	12.200	-2.547	-2.547	0.000	0.000	0.000	0.000
156	G	172	VAL	0	-0.073	-0.053	13.984	-2.018	-2.018	0.000	0.000	0.000	0.000
157	G	173	THR	0	-0.029	-0.027	15.663	-1.689	-1.689	0.000	0.000	0.000	0.000
158	G	174	ILE	0	0.016	0.023	15.784	-1.148	-1.148	0.000	0.000	0.000	0.000
159	G	175	VAL	0	0.031	-0.001	18.310	-1.032	-1.032	0.000	0.000	0.000	0.000
160	G	176	ARG	1	0.851	0.917	19.160	-15.925	-15.925	0.000	0.000	0.000	0.000
161	G	177	SER	0	0.008	0.026	21.318	-1.025	-1.025	0.000	0.000	0.000	0.000
162	G	178	VAL	0	0.033	0.020	22.534	-0.630	-0.630	0.000	0.000	0.000	0.000
163	G	179	GLN	0	-0.033	-0.020	23.317	-0.509	-0.509	0.000	0.000	0.000	0.000
164	G	180	PHE	0	-0.005	0.005	25.747	-0.587	-0.587	0.000	0.000	0.000	0.000
165	G	181	LEU	0	0.057	0.022	26.336	-0.477	-0.477	0.000	0.000	0.000	0.000
166	G	182	CYS	0	-0.046	-0.032	28.141	-0.396	-0.396	0.000	0.000	0.000	0.000
167	G	183	THR	0	-0.075	-0.039	29.996	-0.368	-0.368	0.000	0.000	0.000	0.000
168	G	184	LYS	1	0.822	0.901	30.991	-9.660	-9.660	0.000	0.000	0.000	0.000
169	G	185	VAL	0	-0.011	0.007	30.634	-0.112	-0.112	0.000	0.000	0.000	0.000
170	G	186	LEU	0	0.022	0.026	30.283	-0.073	-0.073	0.000	0.000	0.000	0.000
171	G	187	GLU	-1	-0.810	-0.863	34.368	7.854	7.854	0.000	0.000	0.000	0.000
172	G	188	PRO	0	-0.062	-0.030	37.047	0.242	0.242	0.000	0.000	0.000	0.000
173	G	189	LEU	0	0.011	0.008	35.020	-0.055	-0.055	0.000	0.000	0.000	0.000
174	G	190	PRO	0	0.006	-0.003	39.076	-0.127	-0.127	0.000	0.000	0.000	0.000
175	G	191	GLU	-1	-0.975	-0.986	41.942	6.878	6.878	0.000	0.000	0.000	0.000
176	G	192	GLU	-1	-0.982	-0.979	44.051	6.775	6.775	0.000	0.000	0.000	0.000
177	G	193	PHE	0	-0.040	-0.026	36.410	0.138	0.138	0.000	0.000	0.000	0.000
178	G	194	THR	0	-0.007	0.004	38.337	-0.055	-0.055	0.000	0.000	0.000	0.000
179	G	195	ALA	0	0.009	-0.001	33.780	0.140	0.140	0.000	0.000	0.000	0.000
180	G	196	ASN	0	0.002	0.011	33.596	-0.063	-0.063	0.000	0.000	0.000	0.000
181	G	197	PHE	0	-0.006	-0.009	26.543	0.165	0.165	0.000	0.000	0.000	0.000
182	G	198	ARG	1	0.811	0.895	29.791	-9.318	-9.318	0.000	0.000	0.000	0.000
183	G	199	LEU	0	-0.023	-0.018	26.657	0.455	0.455	0.000	0.000	0.000	0.000
184	G	200	GLU	-1	-0.758	-0.848	27.266	10.160	10.160	0.000	0.000	0.000	0.000
185	G	201	TYR	0	0.047	0.016	26.461	0.671	0.671	0.000	0.000	0.000	0.000
186	G	202	THR	0	-0.031	-0.025	23.021	-0.402	-0.402	0.000	0.000	0.000	0.000
187	G	203	ASN	0	-0.022	-0.030	26.373	-0.467	-0.467	0.000	0.000	0.000	0.000
188	G	204	ASP	-1	-0.838	-0.908	23.630	13.367	13.367	0.000	0.000	0.000	0.000
189	G	205	ALA	0	-0.035	-0.007	26.865	0.005	0.005	0.000	0.000	0.000	0.000
190	G	206	PRO	0	-0.002	0.007	27.993	-0.460	-0.460	0.000	0.000	0.000	0.000
191	G	207	SER	0	0.008	-0.006	31.249	0.108	0.108	0.000	0.000	0.000	0.000
192	G	208	ASN	0	-0.056	-0.030	32.022	-0.028	-0.028	0.000	0.000	0.000	0.000
193	G	209	PHE	0	0.000	0.003	25.441	0.077	0.077	0.000	0.000	0.000	0.000
194	G	210	ARG	1	0.841	0.879	30.165	-9.589	-9.589	0.000	0.000	0.000	0.000
195	G	211	ILE	0	-0.022	0.010	25.695	0.287	0.287	0.000	0.000	0.000	0.000
196	G	212	ASP	-1	-0.879	-0.943	28.859	10.115	10.115	0.000	0.000	0.000	0.000
197	G	213	GLY	0	-0.047	-0.035	29.933	0.299	0.299	0.000	0.000	0.000	0.000
198	G	214	PHE	0	-0.046	-0.030	27.969	0.001	0.001	0.000	0.000	0.000	0.000
199	G	215	GLU	-1	-0.933	-0.957	32.462	8.450	8.450	0.000	0.000	0.000	0.000
200	G	216	ASP	-1	-0.837	-0.884	34.804	9.369	9.369	0.000	0.000	0.000	0.000
201	G	217	SER	0	0.007	-0.015	35.829	-0.372	-0.372	0.000	0.000	0.000	0.000
202	G	218	SER	0	-0.042	-0.016	36.497	0.204	0.204	0.000	0.000	0.000	0.000
203	G	219	THR	0	-0.048	-0.018	37.679	-0.042	-0.042	0.000	0.000	0.000	0.000
204	G	220	PHE	0	0.047	0.021	28.598	0.130	0.130	0.000	0.000	0.000	0.000
205	G	221	TYR	0	-0.068	-0.059	28.913	-0.101	-0.101	0.000	0.000	0.000	0.000
206	G	222	THR	0	-0.054	-0.043	35.507	0.072	0.072	0.000	0.000	0.000	0.000
207	G	223	LEU	0	-0.013	-0.020	32.419	0.141	0.141	0.000	0.000	0.000	0.000
208	G	224	PRO	0	0.061	0.039	37.172	-0.029	-0.029	0.000	0.000	0.000	0.000
209	G	225	ASP	-1	-0.924	-0.963	38.688	7.896	7.896	0.000	0.000	0.000	0.000
210	G	226	ASP	-1	-0.943	-0.970	39.605	7.833	7.833	0.000	0.000	0.000	0.000
211	G	227	ILE	0	-0.061	-0.006	34.729	0.138	0.138	0.000	0.000	0.000	0.000
212	G	228	GLN	0	-0.033	-0.016	34.734	0.260	0.260	0.000	0.000	0.000	0.000
213	G	229	SER	0	0.031	-0.015	29.498	0.073	0.073	0.000	0.000	0.000	0.000
214	G	230	ALA	0	0.009	0.001	27.489	-0.033	-0.033	0.000	0.000	0.000	0.000
215	G	231	THR	0	-0.024	-0.010	21.476	0.205	0.205	0.000	0.000	0.000	0.000
216	G	232	ILE	0	-0.042	-0.007	20.789	0.147	0.147	0.000	0.000	0.000	0.000
217	G	233	GLY	0	0.000	-0.027	18.385	0.353	0.353	0.000	0.000	0.000	0.000
218	G	234	HIS	0	0.006	0.008	14.017	-1.579	-1.579	0.000	0.000	0.000	0.000
219	G	235	LEU	0	-0.055	-0.026	12.111	0.950	0.950	0.000	0.000	0.000	0.000
220	G	236	ARG	1	0.834	0.906	9.282	-30.541	-30.541	0.000	0.000	0.000	0.000
221	G	237	PRO	0	-0.009	0.001	6.692	4.953	4.953	0.000	0.000	0.000	0.000
222	G	238	GLY	0	0.024	0.010	6.600	-2.033	-2.033	0.000	0.000	0.000	0.000
223	G	239	CYS	0	-0.060	-0.031	7.269	-3.593	-3.593	0.000	0.000	0.000	0.000
224	G	240	HIS	0	0.016	0.039	10.731	-0.640	-0.640	0.000	0.000	0.000	0.000
225	G	241	ALA	0	0.003	0.004	11.446	2.206	2.206	0.000	0.000	0.000	0.000
226	G	242	ALA	0	0.009	-0.004	13.859	-1.252	-1.252	0.000	0.000	0.000	0.000
227	G	243	ASN	0	0.012	0.016	16.223	1.238	1.238	0.000	0.000	0.000	0.000
228	G	244	MET	0	-0.021	-0.004	19.066	-0.214	-0.214	0.000	0.000	0.000	0.000
229	G	245	GLU	-1	-0.813	-0.910	20.992	13.036	13.036	0.000	0.000	0.000	0.000
230	G	246	CYS	0	-0.033	-0.002	24.560	-0.208	-0.208	0.000	0.000	0.000	0.000
231	G	247	TRP	0	0.078	0.023	26.901	0.203	0.203	0.000	0.000	0.000	0.000
232	G	248	SER	0	-0.033	-0.059	31.341	-0.136	-0.136	0.000	0.000	0.000	0.000
233	G	249	MET	0	0.041	0.032	34.564	-0.082	-0.082	0.000	0.000	0.000	0.000
234	G	250	LEU	0	-0.020	0.004	36.485	-0.192	-0.192	0.000	0.000	0.000	0.000
235	G	251	MET	0	-0.098	-0.027	30.299	0.228	0.228	0.000	0.000	0.000	0.000
236	G	252	SER	0	-0.086	-0.067	35.575	-0.162	-0.162	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:17:ASP)