FMO DATABASE

FMODB ID: 859GY

Calculation Name: 1FS0-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FS0

Chain ID: G

ChEMBL ID:

UniProt ID: P0A6E6

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	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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2616389.631433
FMO2-HF: Nuclear repulsion	2527254.172465
FMO2-HF: Total energy	-89135.458968
FMO2-MP2: Total energy	-89389.244745

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:19:LYS)

Summations of interaction energy for fragment #1(G:19:LYS)

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.
103.593	107.59	0.674	-1.872	-2.8	0

Interaction energy analysis for fragmet #1(G:19:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.034 / q_NPA : 0.992

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	21	THR	0	0.066	0.033	2.999	-1.892	0.840	0.023	-1.306	-1.449	0.001
4	G	22	LYS	1	0.990	1.011	2.521	33.449	34.456	0.651	-0.494	-1.164	-0.001
5	G	23	ALA	0	0.001	0.000	4.023	2.663	2.921	0.000	-0.072	-0.187	0.000
6	G	24	MET	0	-0.002	-0.005	5.792	3.242	3.242	0.000	0.000	0.000	0.000
7	G	25	GLU	-1	-0.884	-0.956	7.020	-23.641	-23.641	0.000	0.000	0.000	0.000
8	G	26	MET	0	-0.060	-0.020	7.468	2.107	2.107	0.000	0.000	0.000	0.000
9	G	27	VAL	0	-0.015	-0.006	9.821	2.096	2.096	0.000	0.000	0.000	0.000
10	G	28	ALA	0	0.014	0.004	11.847	1.576	1.576	0.000	0.000	0.000	0.000
11	G	29	ALA	0	0.012	-0.004	12.705	1.271	1.271	0.000	0.000	0.000	0.000
12	G	30	SER	0	-0.055	-0.021	14.056	1.340	1.340	0.000	0.000	0.000	0.000
13	G	31	LYS	1	0.949	0.972	15.952	16.987	16.987	0.000	0.000	0.000	0.000
14	G	32	MET	0	-0.024	0.006	17.441	0.790	0.790	0.000	0.000	0.000	0.000
15	G	33	ARG	1	1.012	1.004	14.571	18.313	18.313	0.000	0.000	0.000	0.000
16	G	34	LYS	1	0.979	1.003	20.242	13.104	13.104	0.000	0.000	0.000	0.000
17	G	35	SER	0	-0.041	-0.064	22.089	0.706	0.706	0.000	0.000	0.000	0.000
18	G	36	GLN	0	0.033	-0.004	20.685	0.114	0.114	0.000	0.000	0.000	0.000
19	G	37	ASP	-1	-0.865	-0.918	24.048	-12.028	-12.028	0.000	0.000	0.000	0.000
20	G	38	ARG	1	0.850	0.939	25.082	11.660	11.660	0.000	0.000	0.000	0.000
21	G	39	MET	0	-0.017	0.011	25.222	0.429	0.429	0.000	0.000	0.000	0.000
22	G	40	ALA	0	0.017	0.010	28.626	0.398	0.398	0.000	0.000	0.000	0.000
23	G	41	ALA	0	-0.020	-0.019	30.200	0.329	0.329	0.000	0.000	0.000	0.000
24	G	42	SER	0	-0.041	-0.026	32.130	0.379	0.379	0.000	0.000	0.000	0.000
25	G	43	ARG	1	0.830	0.882	33.389	8.835	8.835	0.000	0.000	0.000	0.000
26	G	44	PRO	0	0.026	0.023	35.299	0.271	0.271	0.000	0.000	0.000	0.000
27	G	45	TYR	0	0.031	0.019	38.421	0.238	0.238	0.000	0.000	0.000	0.000
28	G	46	ALA	0	0.068	0.033	38.876	0.216	0.216	0.000	0.000	0.000	0.000
29	G	47	GLU	-1	-0.804	-0.888	37.666	-7.867	-7.867	0.000	0.000	0.000	0.000
30	G	48	THR	0	-0.063	-0.036	41.655	0.222	0.222	0.000	0.000	0.000	0.000
31	G	49	MET	0	0.032	0.027	43.779	0.170	0.170	0.000	0.000	0.000	0.000
32	G	50	ARG	1	0.922	0.960	44.025	6.620	6.620	0.000	0.000	0.000	0.000
33	G	51	LYS	1	0.928	0.968	44.591	7.043	7.043	0.000	0.000	0.000	0.000
34	G	52	VAL	0	0.000	0.018	47.927	0.132	0.132	0.000	0.000	0.000	0.000
35	G	53	ILE	0	0.011	0.009	47.473	0.129	0.129	0.000	0.000	0.000	0.000
36	G	54	GLY	0	-0.038	-0.020	50.093	0.116	0.116	0.000	0.000	0.000	0.000
37	G	55	HIS	0	-0.062	-0.028	51.690	0.023	0.023	0.000	0.000	0.000	0.000
38	G	56	LEU	0	-0.001	-0.018	53.921	0.102	0.102	0.000	0.000	0.000	0.000
39	G	57	ALA	0	-0.030	-0.011	53.954	0.096	0.096	0.000	0.000	0.000	0.000
40	G	58	HIS	0	-0.086	-0.020	55.783	0.072	0.072	0.000	0.000	0.000	0.000
41	G	59	GLY	0	0.016	-0.010	57.588	0.078	0.078	0.000	0.000	0.000	0.000
42	G	60	ASN	0	-0.044	-0.003	59.289	0.075	0.075	0.000	0.000	0.000	0.000
43	G	61	LEU	0	0.028	0.009	61.028	-0.014	-0.014	0.000	0.000	0.000	0.000
44	G	62	GLU	-1	-0.929	-0.960	64.131	-4.551	-4.551	0.000	0.000	0.000	0.000
45	G	63	TYR	0	-0.047	-0.031	59.681	-0.003	-0.003	0.000	0.000	0.000	0.000
46	G	64	LYS	1	0.965	0.987	56.562	5.309	5.309	0.000	0.000	0.000	0.000
47	G	65	HIS	0	-0.004	-0.013	54.149	0.029	0.029	0.000	0.000	0.000	0.000
48	G	66	PRO	0	0.109	0.042	56.015	-0.049	-0.049	0.000	0.000	0.000	0.000
49	G	67	TYR	0	-0.083	-0.075	50.379	-0.092	-0.092	0.000	0.000	0.000	0.000
50	G	68	LEU	0	-0.097	-0.048	52.089	-0.119	-0.119	0.000	0.000	0.000	0.000
51	G	69	GLU	-1	-0.929	-0.957	54.261	-5.122	-5.122	0.000	0.000	0.000	0.000
52	G	70	ASP	-1	-0.929	-0.954	53.522	-5.695	-5.695	0.000	0.000	0.000	0.000
53	G	71	ARG	1	0.821	0.893	55.325	5.541	5.541	0.000	0.000	0.000	0.000
54	G	72	ASP	-1	-0.891	-0.946	56.720	-5.146	-5.146	0.000	0.000	0.000	0.000
55	G	73	VAL	0	-0.028	-0.017	52.394	-0.046	-0.046	0.000	0.000	0.000	0.000
56	G	74	LYS	1	0.898	0.939	55.615	5.044	5.044	0.000	0.000	0.000	0.000
57	G	75	ARG	1	0.756	0.842	51.826	5.697	5.697	0.000	0.000	0.000	0.000
58	G	76	VAL	0	0.000	0.003	47.755	-0.015	-0.015	0.000	0.000	0.000	0.000
59	G	77	GLY	0	0.035	0.017	46.763	-0.017	-0.017	0.000	0.000	0.000	0.000
60	G	78	TYR	0	0.014	-0.006	41.298	-0.042	-0.042	0.000	0.000	0.000	0.000
61	G	79	LEU	0	0.016	0.026	39.521	-0.026	-0.026	0.000	0.000	0.000	0.000
62	G	80	VAL	0	-0.014	-0.026	35.790	-0.114	-0.114	0.000	0.000	0.000	0.000
63	G	81	VAL	0	-0.007	0.005	31.354	-0.081	-0.081	0.000	0.000	0.000	0.000
64	G	82	SER	0	-0.038	-0.004	31.146	-0.121	-0.121	0.000	0.000	0.000	0.000
65	G	83	THR	0	-0.021	-0.020	25.664	0.046	0.046	0.000	0.000	0.000	0.000
66	G	84	ASP	-1	-0.711	-0.859	27.759	-9.420	-9.420	0.000	0.000	0.000	0.000
67	G	85	ARG	1	0.792	0.886	23.048	11.991	11.991	0.000	0.000	0.000	0.000
68	G	86	GLY	0	0.015	0.008	24.392	0.144	0.144	0.000	0.000	0.000	0.000
69	G	87	LEU	0	0.043	0.020	17.609	-0.264	-0.264	0.000	0.000	0.000	0.000
70	G	88	CYS	0	0.019	0.019	19.955	-0.383	-0.383	0.000	0.000	0.000	0.000
71	G	89	GLY	0	0.056	0.022	21.713	0.263	0.263	0.000	0.000	0.000	0.000
72	G	90	GLY	0	0.016	0.001	23.006	0.245	0.245	0.000	0.000	0.000	0.000
73	G	91	LEU	0	-0.008	0.024	24.270	0.321	0.321	0.000	0.000	0.000	0.000
74	G	92	ASN	0	0.028	-0.002	26.734	0.361	0.361	0.000	0.000	0.000	0.000
75	G	93	ILE	0	0.036	0.027	28.172	0.241	0.241	0.000	0.000	0.000	0.000
76	G	94	ASN	0	0.004	-0.016	28.257	0.443	0.443	0.000	0.000	0.000	0.000
77	G	95	LEU	0	-0.021	0.018	31.413	0.226	0.226	0.000	0.000	0.000	0.000
78	G	96	PHE	0	0.010	-0.003	33.122	0.192	0.192	0.000	0.000	0.000	0.000
79	G	97	LYS	1	0.973	0.992	34.124	8.186	8.186	0.000	0.000	0.000	0.000
80	G	98	LYS	1	0.913	0.965	35.790	7.764	7.764	0.000	0.000	0.000	0.000
81	G	99	LEU	0	0.037	0.019	37.493	0.148	0.148	0.000	0.000	0.000	0.000
82	G	100	LEU	0	0.009	-0.003	38.421	0.175	0.175	0.000	0.000	0.000	0.000
83	G	101	ALA	0	-0.028	-0.005	40.717	0.177	0.177	0.000	0.000	0.000	0.000
84	G	102	GLU	-1	-0.869	-0.951	41.562	-6.752	-6.752	0.000	0.000	0.000	0.000
85	G	103	MET	0	-0.004	0.011	43.144	0.093	0.093	0.000	0.000	0.000	0.000
86	G	104	LYS	1	0.903	0.958	45.352	6.084	6.084	0.000	0.000	0.000	0.000
87	G	105	THR	0	-0.053	-0.028	46.783	0.146	0.146	0.000	0.000	0.000	0.000
88	G	106	TRP	0	0.028	0.000	46.993	0.202	0.202	0.000	0.000	0.000	0.000
89	G	107	THR	0	0.027	-0.004	49.114	0.082	0.082	0.000	0.000	0.000	0.000
90	G	108	ASP	-1	-0.895	-0.933	51.084	-5.689	-5.689	0.000	0.000	0.000	0.000
91	G	109	LYS	1	0.861	0.932	52.636	5.693	5.693	0.000	0.000	0.000	0.000
92	G	110	GLY	0	0.006	0.015	54.935	0.079	0.079	0.000	0.000	0.000	0.000
93	G	111	VAL	0	-0.045	0.000	51.473	0.031	0.031	0.000	0.000	0.000	0.000
94	G	112	GLN	0	0.027	0.016	51.847	-0.145	-0.145	0.000	0.000	0.000	0.000
95	G	113	CYS	0	-0.032	-0.007	46.623	-0.051	-0.051	0.000	0.000	0.000	0.000
96	G	114	ASP	-1	-0.776	-0.856	47.466	-6.016	-6.016	0.000	0.000	0.000	0.000
97	G	115	LEU	0	-0.051	-0.050	41.540	-0.106	-0.106	0.000	0.000	0.000	0.000
98	G	116	ALA	0	0.038	0.026	42.037	0.038	0.038	0.000	0.000	0.000	0.000
99	G	117	MET	0	-0.055	-0.009	36.744	-0.215	-0.215	0.000	0.000	0.000	0.000
100	G	118	ILE	0	0.051	0.025	33.562	-0.015	-0.015	0.000	0.000	0.000	0.000
101	G	119	GLY	0	0.017	0.007	32.330	-0.173	-0.173	0.000	0.000	0.000	0.000
102	G	120	SER	0	0.022	-0.024	31.045	0.245	0.245	0.000	0.000	0.000	0.000
103	G	121	LYS	1	0.869	0.944	27.362	10.099	10.099	0.000	0.000	0.000	0.000
104	G	122	GLY	0	0.088	0.020	31.901	0.159	0.159	0.000	0.000	0.000	0.000
105	G	123	VAL	0	0.028	0.017	34.810	0.199	0.199	0.000	0.000	0.000	0.000
106	G	124	SER	0	-0.095	-0.042	34.084	0.112	0.112	0.000	0.000	0.000	0.000
107	G	125	PHE	0	-0.015	-0.024	34.733	0.116	0.116	0.000	0.000	0.000	0.000
108	G	126	PHE	0	0.031	-0.017	36.575	0.126	0.126	0.000	0.000	0.000	0.000
109	G	127	ASN	0	-0.002	0.022	39.676	0.240	0.240	0.000	0.000	0.000	0.000
110	G	128	SER	0	-0.093	-0.038	38.898	0.206	0.206	0.000	0.000	0.000	0.000
111	G	129	VAL	0	-0.029	-0.007	39.554	0.114	0.114	0.000	0.000	0.000	0.000
112	G	130	GLY	0	0.023	0.036	42.268	0.160	0.160	0.000	0.000	0.000	0.000
113	G	131	GLY	0	0.019	-0.012	43.379	-0.138	-0.138	0.000	0.000	0.000	0.000
114	G	132	ASN	0	-0.035	-0.019	45.237	-0.023	-0.023	0.000	0.000	0.000	0.000
115	G	133	VAL	0	-0.015	-0.009	41.632	-0.047	-0.047	0.000	0.000	0.000	0.000
116	G	134	VAL	0	0.018	0.014	44.509	0.042	0.042	0.000	0.000	0.000	0.000
117	G	135	ALA	0	-0.003	-0.008	44.186	0.043	0.043	0.000	0.000	0.000	0.000
118	G	136	GLN	0	-0.011	-0.008	39.001	0.033	0.033	0.000	0.000	0.000	0.000
119	G	137	VAL	0	0.023	0.022	36.001	0.069	0.069	0.000	0.000	0.000	0.000
120	G	138	THR	0	-0.039	-0.019	33.827	-0.054	-0.054	0.000	0.000	0.000	0.000
121	G	139	GLY	0	-0.035	-0.016	30.856	0.055	0.055	0.000	0.000	0.000	0.000
122	G	140	MET	0	0.053	0.051	30.821	-0.057	-0.057	0.000	0.000	0.000	0.000
123	G	141	GLY	0	-0.032	-0.019	26.826	-0.329	-0.329	0.000	0.000	0.000	0.000
124	G	142	ASP	-1	-0.860	-0.952	21.758	-13.116	-13.116	0.000	0.000	0.000	0.000
125	G	143	ASN	0	-0.105	-0.060	25.029	-0.266	-0.266	0.000	0.000	0.000	0.000
126	G	144	PRO	0	0.080	0.055	28.162	0.262	0.262	0.000	0.000	0.000	0.000
127	G	145	SER	0	0.003	-0.014	31.096	-0.001	-0.001	0.000	0.000	0.000	0.000
128	G	146	LEU	0	0.072	0.028	34.212	0.073	0.073	0.000	0.000	0.000	0.000
129	G	147	SER	0	0.032	-0.005	37.546	0.124	0.124	0.000	0.000	0.000	0.000
130	G	148	GLU	-1	-0.926	-0.960	34.663	-8.516	-8.516	0.000	0.000	0.000	0.000
131	G	149	LEU	0	-0.023	-0.015	35.311	0.050	0.050	0.000	0.000	0.000	0.000
132	G	150	ILE	0	0.000	0.013	39.326	0.157	0.157	0.000	0.000	0.000	0.000
133	G	151	GLY	0	0.018	0.016	42.773	0.158	0.158	0.000	0.000	0.000	0.000
134	G	152	PRO	0	0.042	0.004	40.003	0.151	0.151	0.000	0.000	0.000	0.000
135	G	153	VAL	0	0.015	0.010	41.328	0.114	0.114	0.000	0.000	0.000	0.000
136	G	154	LYS	1	0.949	0.982	43.979	6.292	6.292	0.000	0.000	0.000	0.000
137	G	155	VAL	0	0.011	0.010	46.495	0.149	0.149	0.000	0.000	0.000	0.000
138	G	156	MET	0	-0.022	-0.004	44.631	0.154	0.154	0.000	0.000	0.000	0.000
139	G	157	LEU	0	-0.014	-0.010	47.015	0.111	0.111	0.000	0.000	0.000	0.000
140	G	158	GLN	0	-0.019	-0.003	49.516	-0.013	-0.013	0.000	0.000	0.000	0.000
141	G	159	ALA	0	0.003	0.003	50.880	0.128	0.128	0.000	0.000	0.000	0.000
142	G	160	TYR	0	-0.019	-0.005	50.876	0.090	0.090	0.000	0.000	0.000	0.000
143	G	161	ASP	-1	-0.804	-0.890	52.977	-5.673	-5.673	0.000	0.000	0.000	0.000
144	G	162	GLU	-1	-0.855	-0.923	55.482	-5.381	-5.381	0.000	0.000	0.000	0.000
145	G	163	GLY	0	-0.017	0.008	56.579	0.087	0.087	0.000	0.000	0.000	0.000
146	G	164	ARG	1	0.825	0.909	52.959	5.636	5.636	0.000	0.000	0.000	0.000
147	G	165	LEU	0	-0.021	-0.007	48.637	-0.090	-0.090	0.000	0.000	0.000	0.000
148	G	166	ASP	-1	-0.747	-0.859	52.492	-5.402	-5.402	0.000	0.000	0.000	0.000
149	G	167	LYS	1	0.884	0.949	48.453	5.955	5.955	0.000	0.000	0.000	0.000
150	G	168	LEU	0	0.003	0.018	44.746	-0.019	-0.019	0.000	0.000	0.000	0.000
151	G	169	TYR	0	0.024	0.005	42.136	-0.009	-0.009	0.000	0.000	0.000	0.000
152	G	170	ILE	0	0.003	0.013	36.318	-0.046	-0.046	0.000	0.000	0.000	0.000
153	G	171	VAL	0	0.000	-0.007	35.899	-0.011	-0.011	0.000	0.000	0.000	0.000
154	G	172	SER	0	-0.011	-0.016	32.393	-0.186	-0.186	0.000	0.000	0.000	0.000
155	G	173	ASN	0	-0.032	-0.031	28.422	0.176	0.176	0.000	0.000	0.000	0.000
156	G	174	LYS	1	0.993	1.002	29.769	8.214	8.214	0.000	0.000	0.000	0.000
157	G	175	PHE	0	-0.032	-0.030	21.465	-0.284	-0.284	0.000	0.000	0.000	0.000
158	G	176	ILE	0	-0.044	0.002	25.656	0.167	0.167	0.000	0.000	0.000	0.000
159	G	177	ASN	0	0.065	0.013	21.595	-0.405	-0.405	0.000	0.000	0.000	0.000
160	G	178	THR	0	-0.017	-0.026	16.536	0.330	0.330	0.000	0.000	0.000	0.000
161	G	179	MET	0	-0.027	-0.012	17.544	-0.539	-0.539	0.000	0.000	0.000	0.000
162	G	180	SER	0	-0.024	0.005	20.299	0.449	0.449	0.000	0.000	0.000	0.000
163	G	181	GLN	0	0.005	-0.004	21.590	0.002	0.002	0.000	0.000	0.000	0.000
164	G	182	VAL	0	0.008	0.001	26.365	0.126	0.126	0.000	0.000	0.000	0.000
165	G	183	PRO	0	0.020	0.029	29.915	0.104	0.104	0.000	0.000	0.000	0.000
166	G	184	THR	0	-0.066	-0.048	32.317	0.224	0.224	0.000	0.000	0.000	0.000
167	G	185	ILE	0	0.006	0.011	35.326	-0.103	-0.103	0.000	0.000	0.000	0.000
168	G	186	SER	0	-0.044	-0.016	38.329	0.067	0.067	0.000	0.000	0.000	0.000
169	G	187	GLN	0	0.019	-0.010	40.722	-0.007	-0.007	0.000	0.000	0.000	0.000
170	G	188	LEU	0	-0.092	-0.044	40.794	-0.060	-0.060	0.000	0.000	0.000	0.000
171	G	189	LEU	0	-0.028	0.016	44.696	0.074	0.074	0.000	0.000	0.000	0.000
172	G	190	PRO	0	0.080	0.019	48.404	-0.065	-0.065	0.000	0.000	0.000	0.000
173	G	191	LEU	0	-0.021	-0.019	46.580	-0.124	-0.124	0.000	0.000	0.000	0.000
174	G	192	PRO	0	-0.060	-0.001	44.849	0.119	0.119	0.000	0.000	0.000	0.000
175	G	200	LYS	1	0.955	0.963	54.729	5.339	5.339	0.000	0.000	0.000	0.000
176	G	201	HIS	0	0.045	0.025	54.803	-0.098	-0.098	0.000	0.000	0.000	0.000
177	G	202	LYS	1	0.884	0.954	51.156	5.983	5.983	0.000	0.000	0.000	0.000
178	G	203	SER	0	0.029	0.012	57.250	0.028	0.028	0.000	0.000	0.000	0.000
179	G	204	TRP	0	-0.013	0.011	53.849	0.051	0.051	0.000	0.000	0.000	0.000
180	G	205	ASP	-1	-0.742	-0.874	59.103	-5.339	-5.339	0.000	0.000	0.000	0.000
181	G	206	TYR	0	-0.075	-0.046	52.087	-0.045	-0.045	0.000	0.000	0.000	0.000
182	G	207	LEU	0	0.030	0.039	58.706	0.080	0.080	0.000	0.000	0.000	0.000
183	G	208	TYR	0	-0.083	-0.082	56.712	-0.150	-0.150	0.000	0.000	0.000	0.000
184	G	209	GLU	-1	-0.909	-0.927	58.544	-5.210	-5.210	0.000	0.000	0.000	0.000
185	G	210	PRO	0	-0.080	-0.044	57.961	-0.113	-0.113	0.000	0.000	0.000	0.000
186	G	211	ASP	-1	-0.756	-0.909	60.289	-5.050	-5.050	0.000	0.000	0.000	0.000
187	G	212	PRO	0	0.027	-0.001	58.476	-0.098	-0.098	0.000	0.000	0.000	0.000
188	G	213	LYS	1	0.955	1.003	57.770	4.886	4.886	0.000	0.000	0.000	0.000
189	G	214	ALA	0	0.011	0.001	57.663	-0.095	-0.095	0.000	0.000	0.000	0.000
190	G	215	LEU	0	-0.007	-0.008	54.225	-0.137	-0.137	0.000	0.000	0.000	0.000
191	G	216	LEU	0	0.013	0.003	52.890	-0.154	-0.154	0.000	0.000	0.000	0.000
192	G	217	ASP	-1	-0.792	-0.873	52.831	-5.840	-5.840	0.000	0.000	0.000	0.000
193	G	218	THR	0	-0.007	-0.001	49.979	-0.130	-0.130	0.000	0.000	0.000	0.000
194	G	219	LEU	0	-0.039	-0.034	48.787	-0.186	-0.186	0.000	0.000	0.000	0.000
195	G	220	LEU	0	0.023	0.013	47.778	-0.186	-0.186	0.000	0.000	0.000	0.000
196	G	221	ARG	1	0.788	0.889	47.571	5.754	5.754	0.000	0.000	0.000	0.000
197	G	222	ARG	1	0.896	0.951	44.938	6.478	6.478	0.000	0.000	0.000	0.000
198	G	223	TYR	0	-0.033	-0.018	42.369	-0.260	-0.260	0.000	0.000	0.000	0.000
199	G	224	VAL	0	0.050	0.029	42.586	-0.187	-0.187	0.000	0.000	0.000	0.000
200	G	225	GLU	-1	-0.868	-0.940	41.723	-7.092	-7.092	0.000	0.000	0.000	0.000
201	G	226	SER	0	-0.011	-0.011	38.855	-0.255	-0.255	0.000	0.000	0.000	0.000
202	G	227	GLN	0	0.013	-0.001	37.787	-0.115	-0.115	0.000	0.000	0.000	0.000
203	G	228	VAL	0	0.033	0.024	37.201	-0.199	-0.199	0.000	0.000	0.000	0.000
204	G	229	TYR	0	-0.030	-0.017	31.782	-0.318	-0.318	0.000	0.000	0.000	0.000
205	G	230	GLN	0	-0.048	-0.035	33.453	-0.127	-0.127	0.000	0.000	0.000	0.000
206	G	231	GLY	0	0.073	0.039	32.329	-0.257	-0.257	0.000	0.000	0.000	0.000
207	G	232	VAL	0	-0.001	-0.003	31.188	-0.285	-0.285	0.000	0.000	0.000	0.000
208	G	233	VAL	0	-0.059	-0.028	28.875	-0.404	-0.404	0.000	0.000	0.000	0.000
209	G	234	GLU	-1	-0.781	-0.899	27.507	-9.813	-9.813	0.000	0.000	0.000	0.000
210	G	235	ASN	0	0.061	0.045	27.021	-0.176	-0.176	0.000	0.000	0.000	0.000
211	G	236	LEU	0	-0.041	-0.001	24.176	-0.371	-0.371	0.000	0.000	0.000	0.000
212	G	237	ALA	0	0.015	0.001	23.151	-0.562	-0.562	0.000	0.000	0.000	0.000
213	G	238	SER	0	-0.016	-0.027	22.150	-0.481	-0.481	0.000	0.000	0.000	0.000
214	G	239	GLU	-1	-0.792	-0.902	22.336	-11.777	-11.777	0.000	0.000	0.000	0.000
215	G	240	GLN	0	-0.045	0.002	18.928	-0.465	-0.465	0.000	0.000	0.000	0.000
216	G	241	ALA	0	0.017	0.024	17.797	-0.775	-0.775	0.000	0.000	0.000	0.000
217	G	242	ALA	0	0.027	0.011	17.657	-0.454	-0.454	0.000	0.000	0.000	0.000
218	G	243	ARG	1	0.781	0.867	16.860	12.702	12.702	0.000	0.000	0.000	0.000
219	G	244	MET	0	-0.022	0.008	10.029	-0.769	-0.769	0.000	0.000	0.000	0.000
220	G	245	VAL	0	0.023	0.009	13.436	-0.681	-0.681	0.000	0.000	0.000	0.000
221	G	246	ALA	0	-0.063	-0.044	15.187	-0.093	-0.093	0.000	0.000	0.000	0.000
222	G	247	MET	0	-0.085	-0.042	12.342	0.237	0.237	0.000	0.000	0.000	0.000
223	G	248	LYS	1	0.929	0.986	9.437	15.533	15.533	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:19:LYS)