FMO DATABASE

FMODB ID: 98872

Calculation Name: 4R3O-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R3O

Chain ID: G

ChEMBL ID:

UniProt ID: P25786

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptH
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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3088175.744209
FMO2-HF: Nuclear repulsion	2991645.871936
FMO2-HF: Total energy	-96529.872273
FMO2-MP2: Total energy	-96808.283922

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:1:SER)

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

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.
1.792	0.457	14.492	-8.565	-4.593	0.012

Interaction energy analysis for fragmet #1(G:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.033

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	3	ILE	0	-0.014	0.015	3.811	-0.867	1.627	-0.030	-1.266	-1.198	-0.002
4	G	4	GLY	0	0.060	0.040	6.550	-0.302	-0.302	0.000	0.000	0.000	0.000
5	G	5	THR	0	-0.050	-0.033	9.891	0.015	0.015	0.000	0.000	0.000	0.000
6	G	6	GLY	0	0.029	0.020	12.825	0.027	0.027	0.000	0.000	0.000	0.000
7	G	7	TYR	0	-0.037	-0.035	10.332	0.015	0.015	0.000	0.000	0.000	0.000
8	G	8	ASP	-1	-0.842	-0.905	9.765	-0.161	-0.161	0.000	0.000	0.000	0.000
9	G	9	LEU	0	0.001	0.014	11.771	-0.064	-0.064	0.000	0.000	0.000	0.000
10	G	10	SER	0	0.003	-0.010	15.001	-0.012	-0.012	0.000	0.000	0.000	0.000
11	G	11	ALA	0	0.001	-0.005	14.949	0.029	0.029	0.000	0.000	0.000	0.000
12	G	12	SER	0	-0.014	0.015	16.336	0.017	0.017	0.000	0.000	0.000	0.000
13	G	13	THR	0	-0.061	-0.038	13.708	-0.014	-0.014	0.000	0.000	0.000	0.000
14	G	14	PHE	0	-0.002	0.014	11.995	0.002	0.002	0.000	0.000	0.000	0.000
15	G	15	SER	0	-0.032	-0.034	7.208	-0.125	-0.125	0.000	0.000	0.000	0.000
16	G	16	PRO	0	-0.018	-0.019	9.340	-0.006	-0.006	0.000	0.000	0.000	0.000
17	G	17	ASP	-1	-0.842	-0.909	4.924	2.252	2.318	-0.001	-0.002	-0.063	0.000
18	G	18	GLY	0	-0.037	-0.008	8.428	0.001	0.001	0.000	0.000	0.000	0.000
19	G	19	ARG	1	0.788	0.886	1.574	-1.378	-5.481	14.522	-7.248	-3.171	0.014
20	G	20	VAL	0	0.088	0.041	8.645	-0.123	-0.123	0.000	0.000	0.000	0.000
21	G	21	PHE	0	0.064	0.012	3.993	-0.177	0.031	0.001	-0.049	-0.161	0.000
22	G	22	GLN	0	0.026	0.017	9.242	-0.156	-0.156	0.000	0.000	0.000	0.000
23	G	23	VAL	0	0.042	0.016	11.839	-0.062	-0.062	0.000	0.000	0.000	0.000
24	G	24	GLU	-1	-0.808	-0.870	5.228	1.220	1.220	0.000	0.000	0.000	0.000
25	G	25	TYR	0	-0.109	-0.081	6.864	-0.236	-0.236	0.000	0.000	0.000	0.000
26	G	26	ALA	0	0.011	0.010	10.224	-0.017	-0.017	0.000	0.000	0.000	0.000
27	G	27	MET	0	0.004	-0.005	10.109	0.024	0.024	0.000	0.000	0.000	0.000
28	G	28	LYS	1	0.967	0.989	5.680	1.728	1.728	0.000	0.000	0.000	0.000
29	G	29	ALA	0	-0.016	-0.010	10.706	-0.022	-0.022	0.000	0.000	0.000	0.000
30	G	30	VAL	0	-0.059	-0.027	14.081	0.005	0.005	0.000	0.000	0.000	0.000
31	G	31	GLU	-1	-0.867	-0.930	10.509	0.124	0.124	0.000	0.000	0.000	0.000
32	G	32	ASN	0	-0.048	-0.014	13.191	-0.016	-0.016	0.000	0.000	0.000	0.000
33	G	33	SER	0	-0.014	0.000	15.644	0.002	0.002	0.000	0.000	0.000	0.000
34	G	34	SER	0	-0.047	-0.014	18.804	0.003	0.003	0.000	0.000	0.000	0.000
35	G	35	THR	0	0.027	0.013	20.348	0.009	0.009	0.000	0.000	0.000	0.000
36	G	36	ALA	0	-0.010	0.003	21.716	-0.005	-0.005	0.000	0.000	0.000	0.000
37	G	37	ILE	0	0.000	-0.004	22.684	0.013	0.013	0.000	0.000	0.000	0.000
38	G	38	GLY	0	0.020	-0.005	24.977	-0.006	-0.006	0.000	0.000	0.000	0.000
39	G	39	ILE	0	-0.016	-0.009	26.633	0.009	0.009	0.000	0.000	0.000	0.000
40	G	40	ARG	1	0.918	0.973	29.221	-0.069	-0.069	0.000	0.000	0.000	0.000
41	G	41	CYS	0	-0.036	-0.009	31.616	0.001	0.001	0.000	0.000	0.000	0.000
42	G	42	LYS	1	0.914	0.960	34.812	-0.025	-0.025	0.000	0.000	0.000	0.000
43	G	43	ASP	-1	-0.765	-0.879	37.997	0.027	0.027	0.000	0.000	0.000	0.000
44	G	44	GLY	0	0.000	-0.028	36.997	-0.002	-0.002	0.000	0.000	0.000	0.000
45	G	45	VAL	0	-0.064	-0.031	30.862	0.004	0.004	0.000	0.000	0.000	0.000
46	G	46	VAL	0	-0.005	0.006	32.339	-0.004	-0.004	0.000	0.000	0.000	0.000
47	G	47	PHE	0	-0.028	-0.014	27.408	0.005	0.005	0.000	0.000	0.000	0.000
48	G	48	GLY	0	0.055	0.013	28.627	-0.005	-0.005	0.000	0.000	0.000	0.000
49	G	49	VAL	0	-0.040	-0.021	26.156	0.004	0.004	0.000	0.000	0.000	0.000
50	G	50	GLU	-1	-0.768	-0.870	24.054	-0.050	-0.050	0.000	0.000	0.000	0.000
51	G	51	LYS	1	0.809	0.924	25.927	0.012	0.012	0.000	0.000	0.000	0.000
52	G	52	LEU	0	0.001	-0.005	23.398	-0.001	-0.001	0.000	0.000	0.000	0.000
53	G	53	VAL	0	0.007	0.019	27.715	0.001	0.001	0.000	0.000	0.000	0.000
54	G	54	LEU	0	-0.018	-0.014	26.189	-0.005	-0.005	0.000	0.000	0.000	0.000
55	G	55	SER	0	0.004	-0.012	30.254	-0.002	-0.002	0.000	0.000	0.000	0.000
56	G	56	LYS	1	0.958	0.971	34.006	0.055	0.055	0.000	0.000	0.000	0.000
57	G	57	LEU	0	0.004	0.007	37.098	0.003	0.003	0.000	0.000	0.000	0.000
58	G	58	TYR	0	-0.078	-0.027	31.498	0.000	0.000	0.000	0.000	0.000	0.000
59	G	59	GLU	-1	-0.859	-0.936	36.774	-0.019	-0.019	0.000	0.000	0.000	0.000
60	G	60	GLU	-1	-0.921	-0.942	36.899	-0.015	-0.015	0.000	0.000	0.000	0.000
61	G	61	GLY	0	-0.032	-0.017	35.747	0.003	0.003	0.000	0.000	0.000	0.000
62	G	62	SER	0	-0.026	-0.018	33.606	0.004	0.004	0.000	0.000	0.000	0.000
63	G	63	ASN	0	-0.073	-0.058	29.438	-0.001	-0.001	0.000	0.000	0.000	0.000
64	G	64	LYS	1	0.947	0.977	30.075	0.003	0.003	0.000	0.000	0.000	0.000
65	G	65	ARG	1	0.881	0.952	22.007	0.019	0.019	0.000	0.000	0.000	0.000
66	G	66	LEU	0	0.028	0.020	28.098	0.007	0.007	0.000	0.000	0.000	0.000
67	G	67	PHE	0	-0.036	-0.026	28.063	-0.004	-0.004	0.000	0.000	0.000	0.000
68	G	68	ASN	0	0.034	0.027	32.421	0.005	0.005	0.000	0.000	0.000	0.000
69	G	69	VAL	0	0.008	0.008	30.818	-0.002	-0.002	0.000	0.000	0.000	0.000
70	G	70	ASP	-1	-0.731	-0.863	34.173	0.035	0.035	0.000	0.000	0.000	0.000
71	G	71	ARG	1	0.879	0.944	37.340	-0.028	-0.028	0.000	0.000	0.000	0.000
72	G	72	HIS	0	-0.054	-0.037	37.513	-0.005	-0.005	0.000	0.000	0.000	0.000
73	G	73	VAL	0	-0.010	-0.002	32.547	0.003	0.003	0.000	0.000	0.000	0.000
74	G	74	GLY	0	0.056	0.034	32.987	-0.003	-0.003	0.000	0.000	0.000	0.000
75	G	75	MET	0	-0.034	-0.024	25.895	0.005	0.005	0.000	0.000	0.000	0.000
76	G	76	ALA	0	0.038	0.030	26.449	-0.008	-0.008	0.000	0.000	0.000	0.000
77	G	77	VAL	0	-0.032	-0.011	23.659	0.010	0.010	0.000	0.000	0.000	0.000
78	G	78	ALA	0	0.019	-0.010	19.865	-0.010	-0.010	0.000	0.000	0.000	0.000
79	G	79	GLY	0	0.031	0.017	18.734	0.013	0.013	0.000	0.000	0.000	0.000
80	G	80	LEU	0	-0.033	-0.019	19.305	-0.008	-0.008	0.000	0.000	0.000	0.000
81	G	81	LEU	0	0.012	0.000	21.116	0.013	0.013	0.000	0.000	0.000	0.000
82	G	82	ALA	0	-0.011	-0.013	24.728	0.008	0.008	0.000	0.000	0.000	0.000
83	G	83	ASP	-1	-0.716	-0.847	21.100	0.003	0.003	0.000	0.000	0.000	0.000
84	G	84	ALA	0	0.048	0.039	23.895	0.011	0.011	0.000	0.000	0.000	0.000
85	G	85	ARG	1	0.910	0.957	24.995	0.015	0.015	0.000	0.000	0.000	0.000
86	G	86	SER	0	-0.011	-0.014	26.127	0.004	0.004	0.000	0.000	0.000	0.000
87	G	87	LEU	0	0.043	0.003	22.460	0.004	0.004	0.000	0.000	0.000	0.000
88	G	88	ALA	0	-0.023	-0.009	27.094	0.005	0.005	0.000	0.000	0.000	0.000
89	G	89	ASP	-1	-0.921	-0.966	29.856	0.021	0.021	0.000	0.000	0.000	0.000
90	G	90	ILE	0	0.009	0.015	27.726	0.002	0.002	0.000	0.000	0.000	0.000
91	G	91	ALA	0	-0.014	-0.010	29.535	0.002	0.002	0.000	0.000	0.000	0.000
92	G	92	ARG	1	0.839	0.915	31.329	-0.022	-0.022	0.000	0.000	0.000	0.000
93	G	93	GLU	-1	-0.931	-0.949	34.450	0.037	0.037	0.000	0.000	0.000	0.000
94	G	94	GLU	-1	-0.859	-0.925	32.258	0.064	0.064	0.000	0.000	0.000	0.000
95	G	95	ALA	0	-0.008	-0.017	34.776	0.000	0.000	0.000	0.000	0.000	0.000
96	G	96	SER	0	-0.054	-0.019	36.658	-0.002	-0.002	0.000	0.000	0.000	0.000
97	G	97	ASN	0	0.047	0.007	37.191	-0.004	-0.004	0.000	0.000	0.000	0.000
98	G	98	PHE	0	-0.001	0.003	37.521	0.000	0.000	0.000	0.000	0.000	0.000
99	G	99	ARG	1	0.890	0.923	39.584	-0.035	-0.035	0.000	0.000	0.000	0.000
100	G	100	SER	0	-0.056	-0.031	42.498	-0.002	-0.002	0.000	0.000	0.000	0.000
101	G	101	ASN	0	-0.022	-0.004	40.817	-0.003	-0.003	0.000	0.000	0.000	0.000
102	G	102	PHE	0	-0.039	-0.014	39.997	0.001	0.001	0.000	0.000	0.000	0.000
103	G	103	GLY	0	-0.002	0.014	44.372	-0.001	-0.001	0.000	0.000	0.000	0.000
104	G	104	TYR	0	-0.045	-0.025	40.538	-0.002	-0.002	0.000	0.000	0.000	0.000
105	G	105	ASN	0	-0.018	-0.029	40.467	0.000	0.000	0.000	0.000	0.000	0.000
106	G	106	ILE	0	0.036	0.041	34.630	0.001	0.001	0.000	0.000	0.000	0.000
107	G	107	PRO	0	0.040	0.031	35.569	0.000	0.000	0.000	0.000	0.000	0.000
108	G	108	LEU	0	-0.003	-0.004	30.377	0.003	0.003	0.000	0.000	0.000	0.000
109	G	109	LYS	1	0.909	0.955	30.027	-0.067	-0.067	0.000	0.000	0.000	0.000
110	G	110	HIS	0	0.038	0.026	29.941	0.008	0.008	0.000	0.000	0.000	0.000
111	G	111	LEU	0	0.006	0.003	30.743	0.003	0.003	0.000	0.000	0.000	0.000
112	G	112	ALA	0	-0.020	-0.015	26.680	0.001	0.001	0.000	0.000	0.000	0.000
113	G	113	ASP	-1	-0.874	-0.938	26.667	0.124	0.124	0.000	0.000	0.000	0.000
114	G	114	ARG	1	0.802	0.907	27.158	-0.068	-0.068	0.000	0.000	0.000	0.000
115	G	115	VAL	0	0.018	0.001	25.647	0.002	0.002	0.000	0.000	0.000	0.000
116	G	116	ALA	0	-0.006	0.003	22.900	0.000	0.000	0.000	0.000	0.000	0.000
117	G	117	MET	0	0.016	0.008	23.045	0.016	0.016	0.000	0.000	0.000	0.000
118	G	118	TYR	0	-0.014	-0.005	24.844	0.001	0.001	0.000	0.000	0.000	0.000
119	G	119	VAL	0	-0.017	-0.016	19.774	-0.005	-0.005	0.000	0.000	0.000	0.000
120	G	120	HIS	0	0.055	0.028	19.332	-0.009	-0.009	0.000	0.000	0.000	0.000
121	G	121	ALA	0	-0.011	0.005	20.963	0.009	0.009	0.000	0.000	0.000	0.000
122	G	122	TYR	0	-0.067	-0.039	20.914	-0.009	-0.009	0.000	0.000	0.000	0.000
123	G	123	THR	0	-0.132	-0.068	16.501	0.004	0.004	0.000	0.000	0.000	0.000
124	G	124	LEU	0	0.020	0.015	17.460	0.024	0.024	0.000	0.000	0.000	0.000
125	G	125	TYR	0	-0.008	-0.004	19.913	0.002	0.002	0.000	0.000	0.000	0.000
126	G	126	SER	0	-0.017	-0.003	20.344	-0.002	-0.002	0.000	0.000	0.000	0.000
127	G	127	ALA	0	-0.022	-0.012	21.333	-0.014	-0.014	0.000	0.000	0.000	0.000
128	G	128	VAL	0	-0.015	0.006	22.158	-0.011	-0.011	0.000	0.000	0.000	0.000
129	G	129	ARG	1	0.864	0.926	18.560	0.013	0.013	0.000	0.000	0.000	0.000
130	G	130	PRO	0	0.046	0.014	15.242	-0.002	-0.002	0.000	0.000	0.000	0.000
131	G	131	PHE	0	0.034	0.021	18.083	-0.026	-0.026	0.000	0.000	0.000	0.000
132	G	132	GLY	0	0.020	0.014	16.720	0.012	0.012	0.000	0.000	0.000	0.000
133	G	133	CYS	0	-0.087	-0.052	17.771	-0.022	-0.022	0.000	0.000	0.000	0.000
134	G	134	SER	0	0.068	0.038	16.915	0.036	0.036	0.000	0.000	0.000	0.000
135	G	135	PHE	0	-0.028	-0.018	19.298	-0.021	-0.021	0.000	0.000	0.000	0.000
136	G	136	MET	0	-0.018	0.015	22.816	0.013	0.013	0.000	0.000	0.000	0.000
137	G	137	LEU	0	0.012	0.010	25.119	-0.011	-0.011	0.000	0.000	0.000	0.000
138	G	138	GLY	0	0.037	0.012	28.518	0.005	0.005	0.000	0.000	0.000	0.000
139	G	139	SER	0	-0.059	-0.037	31.330	-0.004	-0.004	0.000	0.000	0.000	0.000
140	G	140	TYR	0	0.045	0.021	34.754	0.002	0.002	0.000	0.000	0.000	0.000
141	G	141	SER	0	-0.015	-0.003	37.798	-0.003	-0.003	0.000	0.000	0.000	0.000
142	G	142	VAL	0	0.056	0.023	40.671	0.001	0.001	0.000	0.000	0.000	0.000
143	G	143	ASN	0	-0.022	-0.011	42.794	-0.001	-0.001	0.000	0.000	0.000	0.000
144	G	144	ASP	-1	-0.896	-0.934	37.228	0.059	0.059	0.000	0.000	0.000	0.000
145	G	145	GLY	0	0.009	0.020	37.584	0.003	0.003	0.000	0.000	0.000	0.000
146	G	146	ALA	0	-0.013	-0.003	35.207	-0.001	-0.001	0.000	0.000	0.000	0.000
147	G	147	GLN	0	-0.048	-0.040	31.623	0.009	0.009	0.000	0.000	0.000	0.000
148	G	148	LEU	0	0.040	0.010	26.646	-0.005	-0.005	0.000	0.000	0.000	0.000
149	G	149	TYR	0	-0.024	-0.003	25.735	0.007	0.007	0.000	0.000	0.000	0.000
150	G	150	MET	0	-0.043	-0.020	17.604	-0.016	-0.016	0.000	0.000	0.000	0.000
151	G	151	ILE	0	0.048	0.027	20.682	0.014	0.014	0.000	0.000	0.000	0.000
152	G	152	ASP	-1	-0.741	-0.815	15.327	0.286	0.286	0.000	0.000	0.000	0.000
153	G	153	PRO	0	-0.043	-0.039	14.537	0.002	0.002	0.000	0.000	0.000	0.000
154	G	154	SER	0	-0.103	-0.108	14.038	-0.001	-0.001	0.000	0.000	0.000	0.000
155	G	155	GLY	0	0.010	0.000	16.000	-0.006	-0.006	0.000	0.000	0.000	0.000
156	G	156	VAL	0	-0.031	0.003	16.065	-0.015	-0.015	0.000	0.000	0.000	0.000
157	G	157	SER	0	0.039	0.005	19.090	-0.018	-0.018	0.000	0.000	0.000	0.000
158	G	158	TYR	0	0.006	0.007	18.225	-0.007	-0.007	0.000	0.000	0.000	0.000
159	G	159	GLY	0	0.009	0.004	22.898	-0.013	-0.013	0.000	0.000	0.000	0.000
160	G	160	TYR	0	-0.053	-0.034	18.813	0.008	0.008	0.000	0.000	0.000	0.000
161	G	161	TRP	0	0.006	-0.013	25.701	-0.011	-0.011	0.000	0.000	0.000	0.000
162	G	162	GLY	0	0.046	0.016	25.821	-0.011	-0.011	0.000	0.000	0.000	0.000
163	G	163	CYS	0	-0.046	0.000	21.419	0.020	0.020	0.000	0.000	0.000	0.000
164	G	164	ALA	0	0.018	-0.001	20.570	-0.017	-0.017	0.000	0.000	0.000	0.000
165	G	165	ILE	0	-0.013	-0.008	17.636	0.027	0.027	0.000	0.000	0.000	0.000
166	G	166	GLY	0	0.030	0.024	16.839	-0.017	-0.017	0.000	0.000	0.000	0.000
167	G	167	LYS	1	0.926	0.956	16.097	0.146	0.146	0.000	0.000	0.000	0.000
168	G	168	ALA	0	0.003	0.022	16.089	0.008	0.008	0.000	0.000	0.000	0.000
169	G	169	ARG	1	0.900	0.946	10.986	-0.285	-0.285	0.000	0.000	0.000	0.000
170	G	170	GLN	0	0.025	-0.012	15.464	0.003	0.003	0.000	0.000	0.000	0.000
171	G	171	ALA	0	0.064	0.045	17.481	-0.002	-0.002	0.000	0.000	0.000	0.000
172	G	172	ALA	0	0.094	0.079	20.472	0.000	0.000	0.000	0.000	0.000	0.000
173	G	173	LYS	1	0.929	0.955	16.929	-0.180	-0.180	0.000	0.000	0.000	0.000
174	G	174	THR	0	-0.056	-0.049	20.519	-0.005	-0.005	0.000	0.000	0.000	0.000
175	G	175	GLU	-1	-0.867	-0.964	23.000	-0.004	-0.004	0.000	0.000	0.000	0.000
176	G	176	ILE	0	-0.036	-0.015	23.689	0.000	0.000	0.000	0.000	0.000	0.000
177	G	177	GLU	-1	-1.014	-1.001	22.368	0.088	0.088	0.000	0.000	0.000	0.000
178	G	178	LYS	1	0.885	0.958	26.662	-0.007	-0.007	0.000	0.000	0.000	0.000
179	G	179	LEU	0	-0.039	-0.010	29.637	-0.004	-0.004	0.000	0.000	0.000	0.000
180	G	180	GLN	0	0.011	0.005	31.155	0.007	0.007	0.000	0.000	0.000	0.000
181	G	181	MET	0	0.051	0.003	28.425	-0.002	-0.002	0.000	0.000	0.000	0.000
182	G	182	LYS	1	0.895	0.946	30.864	-0.066	-0.066	0.000	0.000	0.000	0.000
183	G	183	GLU	-1	-0.898	-0.944	35.088	0.035	0.035	0.000	0.000	0.000	0.000
184	G	184	MET	0	-0.052	-0.005	35.717	-0.002	-0.002	0.000	0.000	0.000	0.000
185	G	185	THR	0	0.023	0.002	38.143	0.002	0.002	0.000	0.000	0.000	0.000
186	G	186	CYS	0	-0.005	-0.008	36.919	-0.001	-0.001	0.000	0.000	0.000	0.000
187	G	187	ARG	1	0.919	0.960	37.896	-0.011	-0.011	0.000	0.000	0.000	0.000
188	G	188	ASP	-1	-0.878	-0.942	38.715	0.014	0.014	0.000	0.000	0.000	0.000
189	G	189	ILE	0	-0.031	-0.011	33.073	-0.001	-0.001	0.000	0.000	0.000	0.000
190	G	190	VAL	0	0.025	0.011	34.330	-0.001	-0.001	0.000	0.000	0.000	0.000
191	G	191	LYS	1	0.883	0.941	34.728	-0.007	-0.007	0.000	0.000	0.000	0.000
192	G	192	GLU	-1	-0.799	-0.908	32.502	0.006	0.006	0.000	0.000	0.000	0.000
193	G	193	VAL	0	-0.021	-0.002	29.629	-0.001	-0.001	0.000	0.000	0.000	0.000
194	G	194	ALA	0	0.018	-0.002	30.185	-0.003	-0.003	0.000	0.000	0.000	0.000
195	G	195	LYS	1	0.949	0.982	31.584	-0.006	-0.006	0.000	0.000	0.000	0.000
196	G	196	ILE	0	0.012	0.007	26.078	-0.004	-0.004	0.000	0.000	0.000	0.000
197	G	197	ILE	0	-0.042	-0.016	26.309	-0.004	-0.004	0.000	0.000	0.000	0.000
198	G	198	TYR	0	-0.029	-0.039	27.447	-0.009	-0.009	0.000	0.000	0.000	0.000
199	G	199	ILE	0	-0.069	-0.011	26.249	-0.006	-0.006	0.000	0.000	0.000	0.000
200	G	200	VAL	0	-0.031	-0.019	22.450	-0.006	-0.006	0.000	0.000	0.000	0.000
201	G	201	HIS	1	0.773	0.891	23.603	0.047	0.047	0.000	0.000	0.000	0.000
202	G	202	ASP	-1	-0.812	-0.914	23.125	-0.113	-0.113	0.000	0.000	0.000	0.000
203	G	203	GLU	-1	-0.859	-0.929	25.176	-0.064	-0.064	0.000	0.000	0.000	0.000
204	G	204	VAL	0	0.004	0.002	26.057	-0.001	-0.001	0.000	0.000	0.000	0.000
205	G	205	LYS	1	0.836	0.927	19.924	0.128	0.128	0.000	0.000	0.000	0.000
206	G	206	ASP	-1	-0.884	-0.951	23.033	-0.108	-0.108	0.000	0.000	0.000	0.000
207	G	207	LYS	1	0.758	0.884	25.800	0.095	0.095	0.000	0.000	0.000	0.000
208	G	208	ALA	0	0.059	0.026	29.566	0.003	0.003	0.000	0.000	0.000	0.000
209	G	209	PHE	0	-0.043	-0.034	28.981	-0.003	-0.003	0.000	0.000	0.000	0.000
210	G	210	GLU	-1	-0.810	-0.904	30.809	-0.018	-0.018	0.000	0.000	0.000	0.000
211	G	211	LEU	0	0.002	0.001	30.763	0.001	0.001	0.000	0.000	0.000	0.000
212	G	212	GLU	-1	-0.862	-0.934	30.643	-0.002	-0.002	0.000	0.000	0.000	0.000
213	G	213	LEU	0	0.011	-0.014	31.636	0.003	0.003	0.000	0.000	0.000	0.000
214	G	214	SER	0	-0.016	-0.009	32.790	-0.002	-0.002	0.000	0.000	0.000	0.000
215	G	215	TRP	0	-0.005	0.007	34.475	0.003	0.003	0.000	0.000	0.000	0.000
216	G	216	VAL	0	0.025	0.003	34.383	0.001	0.001	0.000	0.000	0.000	0.000
217	G	217	GLY	0	0.036	0.007	36.989	0.004	0.004	0.000	0.000	0.000	0.000
218	G	218	GLU	-1	-0.904	-0.937	39.644	0.024	0.024	0.000	0.000	0.000	0.000
219	G	219	LEU	0	-0.011	0.007	42.550	-0.002	-0.002	0.000	0.000	0.000	0.000
220	G	220	THR	0	-0.001	-0.008	41.173	-0.001	-0.001	0.000	0.000	0.000	0.000
221	G	221	ASN	0	-0.016	-0.003	43.712	0.001	0.001	0.000	0.000	0.000	0.000
222	G	222	GLY	0	-0.013	-0.010	41.035	0.001	0.001	0.000	0.000	0.000	0.000
223	G	223	ARG	1	0.807	0.893	40.420	-0.025	-0.025	0.000	0.000	0.000	0.000
224	G	224	HIS	0	0.019	0.009	34.107	0.001	0.001	0.000	0.000	0.000	0.000
225	G	225	GLU	-1	-0.940	-0.966	38.132	0.014	0.014	0.000	0.000	0.000	0.000
226	G	226	ILE	0	-0.009	-0.005	37.072	0.001	0.001	0.000	0.000	0.000	0.000
227	G	227	VAL	0	0.014	-0.005	36.826	0.000	0.000	0.000	0.000	0.000	0.000
228	G	228	PRO	0	0.032	0.017	39.241	-0.002	-0.002	0.000	0.000	0.000	0.000
229	G	229	LYS	1	1.018	0.997	41.649	0.006	0.006	0.000	0.000	0.000	0.000
230	G	230	ASP	-1	-0.864	-0.924	42.711	-0.001	-0.001	0.000	0.000	0.000	0.000
231	G	231	ILE	0	0.012	-0.007	40.323	0.000	0.000	0.000	0.000	0.000	0.000
232	G	232	ARG	1	0.895	0.952	37.066	0.003	0.003	0.000	0.000	0.000	0.000
233	G	233	GLU	-1	-0.885	-0.947	38.773	-0.011	-0.011	0.000	0.000	0.000	0.000
234	G	234	GLU	-1	-0.912	-0.948	41.107	0.001	0.001	0.000	0.000	0.000	0.000
235	G	235	ALA	0	-0.041	-0.026	36.662	-0.001	-0.001	0.000	0.000	0.000	0.000
236	G	236	GLU	-1	-0.916	-0.966	35.905	-0.015	-0.015	0.000	0.000	0.000	0.000
237	G	237	LYS	1	0.899	0.962	37.462	0.008	0.008	0.000	0.000	0.000	0.000
238	G	238	TYR	0	0.002	-0.006	35.914	-0.002	-0.002	0.000	0.000	0.000	0.000
239	G	239	ALA	0	0.003	0.017	33.910	-0.001	-0.001	0.000	0.000	0.000	0.000
240	G	240	LYS	1	0.942	0.959	35.524	0.019	0.019	0.000	0.000	0.000	0.000
241	G	241	GLU	-1	-0.985	-1.002	36.964	-0.015	-0.015	0.000	0.000	0.000	0.000
242	G	242	SER	0	-0.024	-0.020	35.632	0.000	0.000	0.000	0.000	0.000	0.000
243	G	243	LEU	0	-0.057	-0.016	30.925	0.000	0.000	0.000	0.000	0.000	0.000
244	G	244	LYS	1	0.848	0.932	34.586	0.022	0.022	0.000	0.000	0.000	0.000
245	G	245	GLU	-1	-0.945	-0.954	34.592	-0.019	-0.019	0.000	0.000	0.000	0.000

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