FMO DATABASE

FMODB ID: KGKR3

Calculation Name: 3R3H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R3H

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZT85

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptHSide
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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2661191.834465
FMO2-HF: Nuclear repulsion	2575246.120352
FMO2-HF: Total energy	-85945.714113
FMO2-MP2: Total energy	-86197.778732

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:4:LYS)

Summations of interaction energy for fragment #1(A:4: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.
-76.439	-70.129	2.272	-4.16	-4.421	-0.04

Interaction energy analysis for fragmet #1(A:4:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.968 / q_NPA : 0.984

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	6	LEU	0	-0.022	-0.022	2.202	-35.852	-30.032	2.263	-4.069	-4.014	-0.040
4	A	7	SER	0	0.023	0.018	3.301	9.387	9.826	0.010	-0.090	-0.358	0.000
5	A	8	LEU	0	-0.009	0.003	4.985	-0.032	0.019	-0.001	-0.001	-0.049	0.000
6	A	9	THR	0	0.014	-0.009	7.298	1.248	1.248	0.000	0.000	0.000	0.000
7	A	10	PRO	0	0.045	0.004	9.780	1.141	1.141	0.000	0.000	0.000	0.000
8	A	11	GLU	-1	-0.807	-0.899	11.441	-23.807	-23.807	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.005	0.014	7.768	0.812	0.812	0.000	0.000	0.000	0.000
10	A	13	TYR	0	-0.029	-0.029	11.737	1.165	1.165	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.885	0.930	13.833	19.894	19.894	0.000	0.000	0.000	0.000
12	A	15	TYR	0	0.016	0.019	12.978	0.644	0.644	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.005	0.005	12.667	0.838	0.838	0.000	0.000	0.000	0.000
14	A	17	LEU	0	-0.008	-0.013	15.437	1.112	1.112	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.946	-0.958	18.714	-14.176	-14.176	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.022	-0.001	15.701	0.688	0.688	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.099	-0.057	18.422	0.399	0.399	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.052	-0.007	20.708	0.700	0.700	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.914	0.950	22.675	12.542	12.542	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.738	-0.815	26.261	-11.777	-11.777	0.000	0.000	0.000	0.000
21	A	24	HIS	0	0.076	0.038	27.924	0.125	0.125	0.000	0.000	0.000	0.000
22	A	25	PRO	0	0.038	0.001	31.691	-0.141	-0.141	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.076	0.049	33.644	-0.051	-0.051	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.038	-0.007	29.200	0.021	0.021	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.004	0.015	29.256	-0.100	-0.100	0.000	0.000	0.000	0.000
26	A	29	ALA	0	-0.043	-0.021	30.261	-0.095	-0.095	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.001	0.008	32.120	0.051	0.051	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.827	0.879	25.159	12.439	12.439	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.967	0.973	29.714	9.787	9.787	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.900	-0.938	30.603	-8.617	-8.617	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.061	-0.053	31.595	0.188	0.188	0.000	0.000	0.000	0.000
32	A	35	SER	0	-0.035	-0.020	27.669	-0.278	-0.278	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.025	-0.016	28.506	-0.234	-0.234	0.000	0.000	0.000	0.000
34	A	37	MET	0	-0.023	0.013	30.852	0.036	0.036	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.841	-0.923	29.522	-11.039	-11.039	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.039	-0.022	29.246	-0.301	-0.301	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.015	-0.012	26.947	-0.215	-0.215	0.000	0.000	0.000	0.000
38	A	41	ASN	0	-0.047	-0.016	24.597	-0.871	-0.871	0.000	0.000	0.000	0.000
39	A	42	MET	0	-0.026	-0.005	24.506	-0.501	-0.501	0.000	0.000	0.000	0.000
40	A	43	GLN	0	-0.004	0.013	26.513	0.394	0.394	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.053	0.033	23.164	-0.519	-0.519	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.018	0.015	20.047	0.194	0.194	0.000	0.000	0.000	0.000
43	A	46	PRO	0	0.038	0.001	21.242	0.200	0.200	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.782	-0.901	17.587	-16.973	-16.973	0.000	0.000	0.000	0.000
45	A	48	GLN	0	0.015	0.013	17.636	-0.313	-0.313	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.024	0.010	21.371	0.431	0.431	0.000	0.000	0.000	0.000
47	A	50	GLN	0	-0.021	-0.014	22.737	0.623	0.623	0.000	0.000	0.000	0.000
48	A	51	PHE	0	-0.018	-0.008	20.656	0.290	0.290	0.000	0.000	0.000	0.000
49	A	52	MET	0	0.042	0.013	22.790	0.401	0.401	0.000	0.000	0.000	0.000
50	A	53	GLN	0	-0.050	-0.023	25.852	0.315	0.315	0.000	0.000	0.000	0.000
51	A	54	MET	0	-0.033	-0.015	24.180	0.548	0.548	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.020	0.011	23.645	0.428	0.428	0.000	0.000	0.000	0.000
53	A	56	ILE	0	0.049	0.057	27.335	0.373	0.373	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.906	0.957	26.956	11.680	11.680	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.062	-0.046	25.353	0.316	0.316	0.000	0.000	0.000	0.000
56	A	59	THR	0	-0.049	-0.025	29.664	0.175	0.175	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.830	0.921	31.542	9.832	9.832	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.009	0.002	33.908	0.280	0.280	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.846	0.927	35.752	8.129	8.129	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.881	0.951	38.412	7.761	7.761	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.029	-0.018	32.976	-0.179	-0.179	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.002	0.009	34.627	0.261	0.261	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.762	-0.841	31.379	-10.524	-10.524	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.008	-0.015	32.089	0.391	0.391	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.070	0.027	31.376	-0.410	-0.410	0.000	0.000	0.000	0.000
66	A	69	THR	0	-0.001	0.013	30.937	0.339	0.339	0.000	0.000	0.000	0.000
67	A	70	PHE	0	-0.016	-0.015	29.508	-0.338	-0.338	0.000	0.000	0.000	0.000
68	A	71	THR	0	0.031	0.014	31.195	0.244	0.244	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.018	-0.006	33.101	0.309	0.309	0.000	0.000	0.000	0.000
70	A	73	TYR	0	-0.044	-0.051	26.267	0.059	0.059	0.000	0.000	0.000	0.000
71	A	74	SER	0	0.018	-0.028	28.500	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.075	0.044	30.060	0.036	0.036	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.043	-0.011	33.290	0.217	0.217	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.026	0.009	28.934	0.112	0.112	0.000	0.000	0.000	0.000
75	A	78	MET	0	0.020	0.016	29.229	0.106	0.106	0.000	0.000	0.000	0.000
76	A	79	SER	0	-0.004	-0.006	32.172	0.196	0.196	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.020	-0.013	32.775	0.173	0.173	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.087	-0.024	30.879	0.010	0.010	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.015	0.000	32.955	0.003	0.003	0.000	0.000	0.000	0.000
80	A	83	PRO	0	-0.026	-0.007	36.172	0.062	0.062	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.929	-0.970	39.346	-7.682	-7.682	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.877	-0.951	42.569	-7.567	-7.567	0.000	0.000	0.000	0.000
83	A	86	GLY	0	-0.039	-0.015	39.928	0.039	0.039	0.000	0.000	0.000	0.000
84	A	87	GLN	0	-0.032	-0.026	39.895	0.108	0.108	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.009	-0.005	34.818	-0.168	-0.168	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.043	-0.015	37.856	0.222	0.222	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.040	-0.037	34.730	-0.126	-0.126	0.000	0.000	0.000	0.000
88	A	91	CYS	0	-0.044	-0.031	36.097	0.383	0.383	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.815	-0.924	35.982	-9.228	-9.228	0.000	0.000	0.000	0.000
90	A	93	ILE	0	-0.019	-0.021	33.991	0.243	0.243	0.000	0.000	0.000	0.000
91	A	94	ASN	0	-0.019	-0.004	35.562	0.122	0.122	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.962	-0.966	37.306	-7.611	-7.611	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.023	0.001	38.408	0.170	0.170	0.000	0.000	0.000	0.000
94	A	97	TRP	0	-0.051	-0.037	37.786	0.157	0.157	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.028	0.006	36.985	-0.225	-0.225	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.819	0.904	36.496	8.898	8.898	0.000	0.000	0.000	0.000
97	A	100	HIS	0	0.014	0.010	38.662	-0.264	-0.264	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.072	0.038	37.063	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	102	HIS	0	0.025	-0.005	38.742	-0.076	-0.076	0.000	0.000	0.000	0.000
100	A	103	PRO	0	-0.026	-0.007	40.765	0.089	0.089	0.000	0.000	0.000	0.000
101	A	104	TYR	0	0.093	0.041	36.834	0.063	0.063	0.000	0.000	0.000	0.000
102	A	105	TRP	0	-0.005	-0.013	36.055	0.115	0.115	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.944	0.985	39.598	7.148	7.148	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.948	-0.961	38.081	-8.483	-8.483	0.000	0.000	0.000	0.000
105	A	108	ALA	0	-0.027	-0.020	37.211	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.885	0.945	39.183	7.280	7.280	0.000	0.000	0.000	0.000
107	A	110	GLN	0	0.048	0.002	37.143	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.889	-0.952	40.556	-7.405	-7.405	0.000	0.000	0.000	0.000
109	A	112	HIS	0	-0.050	-0.021	42.712	0.155	0.155	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.852	0.943	38.085	8.455	8.455	0.000	0.000	0.000	0.000
111	A	114	ILE	0	-0.039	-0.012	37.478	-0.102	-0.102	0.000	0.000	0.000	0.000
112	A	115	LYS	1	0.929	0.967	40.507	7.330	7.330	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.007	-0.007	39.089	-0.112	-0.112	0.000	0.000	0.000	0.000
114	A	117	ARG	1	0.861	0.924	40.542	7.600	7.600	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.032	0.013	40.666	-0.163	-0.163	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.037	0.031	41.223	0.198	0.198	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.023	0.001	39.914	-0.225	-0.225	0.000	0.000	0.000	0.000
118	A	121	ALA	0	0.063	0.020	36.680	0.126	0.126	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.006	0.011	38.626	0.054	0.054	0.000	0.000	0.000	0.000
120	A	123	ASP	-1	-0.839	-0.921	40.265	-7.271	-7.271	0.000	0.000	0.000	0.000
121	A	124	THR	0	-0.018	-0.019	40.655	0.215	0.215	0.000	0.000	0.000	0.000
122	A	125	LEU	0	0.023	0.006	36.369	0.067	0.067	0.000	0.000	0.000	0.000
123	A	126	HIS	0	-0.028	-0.015	41.098	0.082	0.082	0.000	0.000	0.000	0.000
124	A	127	SER	0	-0.036	0.005	43.875	0.117	0.117	0.000	0.000	0.000	0.000
125	A	128	LEU	0	0.006	-0.011	40.586	0.125	0.125	0.000	0.000	0.000	0.000
126	A	129	LEU	0	-0.012	0.009	40.786	0.033	0.033	0.000	0.000	0.000	0.000
127	A	130	ASN	0	-0.067	-0.032	44.268	0.035	0.035	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.977	-0.991	47.696	-6.350	-6.350	0.000	0.000	0.000	0.000
129	A	132	GLY	0	-0.028	-0.011	45.864	0.100	0.100	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.003	0.013	45.635	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.903	-0.973	41.296	-7.639	-7.639	0.000	0.000	0.000	0.000
132	A	135	HIS	0	-0.063	-0.020	38.974	-0.111	-0.111	0.000	0.000	0.000	0.000
133	A	136	GLN	0	-0.035	-0.005	39.956	0.104	0.104	0.000	0.000	0.000	0.000
134	A	137	PHE	0	-0.003	-0.004	36.063	0.022	0.022	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.728	-0.862	35.068	-8.700	-8.700	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.002	-0.011	27.192	-0.329	-0.329	0.000	0.000	0.000	0.000
137	A	140	ILE	0	0.000	0.016	31.196	0.263	0.263	0.000	0.000	0.000	0.000
138	A	141	PHE	0	0.001	-0.005	24.986	-0.322	-0.322	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.026	-0.032	28.360	0.412	0.412	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.818	-0.913	26.739	-12.681	-12.681	0.000	0.000	0.000	0.000
141	A	144	ALA	0	-0.022	0.008	28.523	0.151	0.151	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.791	-0.880	30.291	-9.587	-9.587	0.000	0.000	0.000	0.000
143	A	146	LYS	1	0.889	0.911	26.031	12.202	12.202	0.000	0.000	0.000	0.000
144	A	147	THR	0	-0.055	-0.025	30.268	-0.105	-0.105	0.000	0.000	0.000	0.000
145	A	148	ASN	0	-0.019	-0.012	33.200	0.415	0.415	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.019	-0.025	25.944	0.307	0.307	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.012	0.005	30.257	-0.095	-0.095	0.000	0.000	0.000	0.000
148	A	151	ASN	0	0.009	-0.003	32.436	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	152	TYR	0	-0.033	-0.057	32.530	0.251	0.251	0.000	0.000	0.000	0.000
150	A	153	TYR	0	-0.038	-0.025	27.610	-0.095	-0.095	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.772	-0.867	31.731	-8.965	-8.965	0.000	0.000	0.000	0.000
152	A	155	LEU	0	-0.052	-0.027	34.705	0.171	0.171	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.016	0.009	32.464	0.149	0.149	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.011	-0.009	30.614	0.016	0.016	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.855	0.950	34.341	7.959	7.959	0.000	0.000	0.000	0.000
156	A	159	LEU	0	0.004	-0.013	36.858	0.135	0.135	0.000	0.000	0.000	0.000
157	A	160	VAL	0	-0.028	0.006	32.205	0.021	0.021	0.000	0.000	0.000	0.000
158	A	161	THR	0	-0.029	-0.013	35.612	0.242	0.242	0.000	0.000	0.000	0.000
159	A	162	PRO	0	0.024	0.006	34.457	-0.248	-0.248	0.000	0.000	0.000	0.000
160	A	163	LYS	1	0.941	0.958	32.852	8.468	8.468	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.005	0.004	31.837	-0.237	-0.237	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.051	-0.030	25.333	-0.182	-0.182	0.000	0.000	0.000	0.000
163	A	166	ILE	0	0.035	0.011	28.013	0.213	0.213	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.005	-0.003	25.055	-0.466	-0.466	0.000	0.000	0.000	0.000
165	A	168	ILE	0	-0.037	-0.014	24.472	0.461	0.461	0.000	0.000	0.000	0.000
166	A	169	ASP	-1	-0.762	-0.896	21.487	-15.599	-15.599	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.039	-0.029	21.003	1.129	1.129	0.000	0.000	0.000	0.000
168	A	171	ILE	0	-0.057	-0.010	19.312	0.368	0.368	0.000	0.000	0.000	0.000
169	A	172	PHE	0	-0.030	-0.040	14.743	0.114	0.114	0.000	0.000	0.000	0.000
170	A	173	TRP	0	0.010	0.011	19.011	-0.232	-0.232	0.000	0.000	0.000	0.000
171	A	174	ASP	-1	-0.853	-0.935	17.962	-16.719	-16.719	0.000	0.000	0.000	0.000
172	A	175	GLY	0	-0.042	-0.012	17.091	-0.642	-0.642	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.831	0.895	17.808	13.900	13.900	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.042	-0.023	18.847	0.724	0.724	0.000	0.000	0.000	0.000
175	A	178	ILE	0	-0.030	-0.022	15.825	0.328	0.328	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.768	-0.864	19.097	-13.701	-13.701	0.000	0.000	0.000	0.000
177	A	180	PRO	0	-0.053	-0.041	21.404	0.558	0.558	0.000	0.000	0.000	0.000
178	A	181	ASN	0	-0.048	-0.023	23.942	0.914	0.914	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.812	-0.879	25.208	-11.685	-11.685	0.000	0.000	0.000	0.000
180	A	183	THR	0	0.000	-0.015	27.136	0.176	0.176	0.000	0.000	0.000	0.000
181	A	184	SER	0	-0.038	-0.005	28.533	0.375	0.375	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.021	-0.026	30.140	-0.194	-0.194	0.000	0.000	0.000	0.000
183	A	186	GLN	0	0.048	0.020	28.613	-0.211	-0.211	0.000	0.000	0.000	0.000
184	A	187	THR	0	0.039	0.032	24.887	-0.307	-0.307	0.000	0.000	0.000	0.000
185	A	188	ARG	1	0.924	0.970	26.248	9.300	9.300	0.000	0.000	0.000	0.000
186	A	189	GLU	-1	-0.810	-0.899	28.928	-9.609	-9.609	0.000	0.000	0.000	0.000
187	A	190	ILE	0	0.019	0.044	23.307	0.048	0.048	0.000	0.000	0.000	0.000
188	A	191	LYS	1	0.824	0.920	22.994	12.705	12.705	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.792	0.889	24.887	9.462	9.462	0.000	0.000	0.000	0.000
190	A	193	LEU	0	0.035	0.016	26.248	0.151	0.151	0.000	0.000	0.000	0.000
191	A	194	ASN	0	-0.004	-0.019	21.069	0.212	0.212	0.000	0.000	0.000	0.000
192	A	195	GLN	0	-0.036	-0.013	22.864	-0.211	-0.211	0.000	0.000	0.000	0.000
193	A	196	VAL	0	-0.012	-0.009	25.142	0.145	0.145	0.000	0.000	0.000	0.000
194	A	197	ILE	0	0.043	0.027	23.265	0.160	0.160	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.849	0.945	20.899	12.286	12.286	0.000	0.000	0.000	0.000
196	A	199	ASN	0	-0.061	-0.043	23.371	-0.197	-0.197	0.000	0.000	0.000	0.000
197	A	200	ASP	-1	-0.744	-0.818	26.419	-9.405	-9.405	0.000	0.000	0.000	0.000
198	A	201	SER	0	-0.041	-0.022	27.144	-0.212	-0.212	0.000	0.000	0.000	0.000
199	A	202	ARG	1	0.725	0.793	29.431	9.322	9.322	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.008	-0.005	26.558	0.159	0.159	0.000	0.000	0.000	0.000
201	A	204	PHE	0	0.003	0.001	24.682	-0.204	-0.204	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.017	-0.007	20.528	-0.033	-0.033	0.000	0.000	0.000	0.000
203	A	206	SER	0	-0.035	-0.010	18.092	-0.442	-0.442	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.014	0.003	15.819	0.357	0.357	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.005	0.001	15.002	-1.162	-1.162	0.000	0.000	0.000	0.000
206	A	209	ALA	0	-0.008	-0.010	11.781	0.699	0.699	0.000	0.000	0.000	0.000
207	A	210	ILE	0	-0.055	-0.034	12.302	-2.014	-2.014	0.000	0.000	0.000	0.000
208	A	211	ALA	0	0.047	0.029	14.652	-0.311	-0.311	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.751	-0.849	15.843	-17.413	-17.413	0.000	0.000	0.000	0.000
210	A	213	GLY	0	-0.014	-0.010	16.838	0.321	0.321	0.000	0.000	0.000	0.000
211	A	214	MET	0	0.002	0.001	17.667	0.956	0.956	0.000	0.000	0.000	0.000
212	A	215	PHE	0	0.013	-0.004	19.275	-0.666	-0.666	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.037	-0.012	20.955	0.513	0.513	0.000	0.000	0.000	0.000
214	A	217	VAL	0	0.012	-0.004	22.929	-0.167	-0.167	0.000	0.000	0.000	0.000
215	A	218	GLN	0	-0.037	-0.021	25.540	0.010	0.010	0.000	0.000	0.000	0.000
216	A	219	PRO	0	0.021	0.038	28.200	-0.083	-0.083	0.000	0.000	0.000	0.000
217	A	220	ILE	0	-0.062	-0.008	28.948	0.116	0.116	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LYS)