FMO DATABASE

FMODB ID: 6NJ6Z

Calculation Name: 4F3P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F3P

Chain ID: A

ChEMBL ID:

UniProt ID: Q3JIF9

Base Structure: X-ray

Registration Date: 2023-09-20

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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2724829.415778
FMO2-HF: Nuclear repulsion	2638386.993677
FMO2-HF: Total energy	-86442.422101
FMO2-MP2: Total energy	-86697.060169

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:26:LYS)

Summations of interaction energy for fragment #1(A:26: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.
-73.819	-75.85	27.805	-13.396	-12.378	-0.146

Interaction energy analysis for fragmet #1(A:26:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.861 / q_NPA : 0.919

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	28	LEU	0	-0.039	-0.018	2.417	-18.392	-13.545	2.195	-2.708	-4.335	-0.010
4	A	29	VAL	0	0.005	-0.005	2.792	13.955	14.820	0.043	-0.205	-0.703	-0.002
5	A	30	VAL	0	-0.001	-0.006	4.680	-0.334	-0.265	-0.001	-0.002	-0.066	0.000
6	A	31	GLY	0	0.060	0.035	7.795	2.964	2.964	0.000	0.000	0.000	0.000
7	A	32	THR	0	-0.028	-0.017	10.351	0.681	0.681	0.000	0.000	0.000	0.000
8	A	33	ASP	-1	-0.738	-0.877	13.710	-15.443	-15.443	0.000	0.000	0.000	0.000
9	A	34	THR	0	-0.040	-0.031	17.276	-0.185	-0.185	0.000	0.000	0.000	0.000
10	A	35	SER	0	-0.071	-0.044	19.296	0.297	0.297	0.000	0.000	0.000	0.000
11	A	36	PHE	0	-0.027	-0.004	20.951	0.514	0.514	0.000	0.000	0.000	0.000
12	A	37	MET	0	0.019	0.049	22.837	-0.153	-0.153	0.000	0.000	0.000	0.000
13	A	38	PRO	0	-0.008	-0.004	25.170	0.189	0.189	0.000	0.000	0.000	0.000
14	A	39	PHE	0	0.026	0.004	20.385	-0.094	-0.094	0.000	0.000	0.000	0.000
15	A	40	GLH	0	0.005	-0.044	16.631	-0.567	-0.567	0.000	0.000	0.000	0.000
16	A	41	PHE	0	-0.008	0.003	19.925	0.393	0.393	0.000	0.000	0.000	0.000
17	A	42	LYS	1	0.881	0.935	22.086	13.242	13.242	0.000	0.000	0.000	0.000
18	A	43	GLN	0	0.012	-0.001	23.095	0.482	0.482	0.000	0.000	0.000	0.000
19	A	44	GLY	0	0.032	0.017	25.174	-0.136	-0.136	0.000	0.000	0.000	0.000
20	A	45	ASP	-1	-0.832	-0.931	23.473	-13.140	-13.140	0.000	0.000	0.000	0.000
21	A	46	LYS	1	0.907	0.965	20.725	13.001	13.001	0.000	0.000	0.000	0.000
22	A	47	TYR	0	-0.035	-0.019	17.743	0.388	0.388	0.000	0.000	0.000	0.000
23	A	48	VAL	0	-0.025	-0.016	19.508	-0.417	-0.417	0.000	0.000	0.000	0.000
24	A	49	GLY	0	0.065	0.013	21.090	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	50	PHE	0	0.005	0.006	20.503	-0.558	-0.558	0.000	0.000	0.000	0.000
26	A	51	ASP	-1	-0.738	-0.834	16.625	-17.584	-17.584	0.000	0.000	0.000	0.000
27	A	52	LEU	0	-0.015	0.009	14.910	-1.147	-1.147	0.000	0.000	0.000	0.000
28	A	53	ASP	-1	-0.792	-0.866	16.562	-15.313	-15.313	0.000	0.000	0.000	0.000
29	A	54	LEU	0	-0.028	-0.019	17.937	-0.086	-0.086	0.000	0.000	0.000	0.000
30	A	55	TRP	0	0.040	0.009	8.236	-0.352	-0.352	0.000	0.000	0.000	0.000
31	A	56	ALA	0	0.009	0.011	13.518	-1.208	-1.208	0.000	0.000	0.000	0.000
32	A	57	GLU	-1	-0.820	-0.884	14.216	-15.961	-15.961	0.000	0.000	0.000	0.000
33	A	58	ILE	0	0.023	-0.008	12.328	0.127	0.127	0.000	0.000	0.000	0.000
34	A	59	ALA	0	-0.027	0.002	9.890	-0.400	-0.400	0.000	0.000	0.000	0.000
35	A	60	LYS	1	0.857	0.908	10.184	15.495	15.495	0.000	0.000	0.000	0.000
36	A	61	GLY	0	-0.015	0.003	12.238	0.275	0.275	0.000	0.000	0.000	0.000
37	A	62	ALA	0	-0.104	-0.066	9.349	0.742	0.742	0.000	0.000	0.000	0.000
38	A	63	GLY	0	0.016	0.031	8.768	-0.110	-0.110	0.000	0.000	0.000	0.000
39	A	64	TRP	0	-0.073	-0.035	5.296	-2.763	-2.763	0.000	0.000	0.000	0.000
40	A	65	THR	0	0.059	0.023	5.139	1.361	1.361	0.000	0.000	0.000	0.000
41	A	66	TYR	0	-0.023	-0.028	5.691	-5.746	-5.746	0.000	0.000	0.000	0.000
42	A	67	LYS	1	0.886	0.943	5.111	51.479	51.479	0.000	0.000	0.000	0.000
43	A	68	ILE	0	-0.013	-0.016	8.007	-2.883	-2.883	0.000	0.000	0.000	0.000
44	A	69	GLN	0	-0.016	-0.004	9.592	-0.169	-0.169	0.000	0.000	0.000	0.000
45	A	70	PRO	0	-0.025	-0.021	11.346	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	71	MET	0	-0.027	0.004	12.429	-1.079	-1.079	0.000	0.000	0.000	0.000
47	A	72	ASP	-1	-0.755	-0.846	15.928	-14.925	-14.925	0.000	0.000	0.000	0.000
48	A	73	PHE	0	-0.001	-0.005	17.565	-0.728	-0.728	0.000	0.000	0.000	0.000
49	A	74	ALA	0	-0.033	-0.018	17.907	-0.607	-0.607	0.000	0.000	0.000	0.000
50	A	75	GLY	0	0.026	0.016	16.123	0.063	0.063	0.000	0.000	0.000	0.000
51	A	76	LEU	0	-0.004	-0.006	12.715	-1.515	-1.515	0.000	0.000	0.000	0.000
52	A	77	ILE	0	0.022	0.001	12.987	-1.620	-1.620	0.000	0.000	0.000	0.000
53	A	78	PRO	0	0.026	0.005	14.060	-1.018	-1.018	0.000	0.000	0.000	0.000
54	A	79	ALA	0	0.033	0.025	10.137	-0.651	-0.651	0.000	0.000	0.000	0.000
55	A	80	LEU	0	-0.052	-0.018	9.049	-3.096	-3.096	0.000	0.000	0.000	0.000
56	A	81	GLN	0	-0.025	-0.024	10.219	-1.051	-1.051	0.000	0.000	0.000	0.000
57	A	82	THR	0	-0.038	-0.022	10.996	0.217	0.217	0.000	0.000	0.000	0.000
58	A	83	GLN	0	-0.050	-0.018	6.428	-2.703	-2.703	0.000	0.000	0.000	0.000
59	A	84	ASN	0	-0.027	0.000	5.703	-2.563	-2.563	0.000	0.000	0.000	0.000
60	A	85	ILE	0	-0.039	-0.008	5.548	-1.627	-1.627	0.000	0.000	0.000	0.000
61	A	86	ASP	-1	-0.780	-0.877	1.827	-147.750	-155.613	25.569	-10.475	-7.231	-0.134
62	A	87	VAL	0	-0.041	-0.028	4.989	5.965	6.016	-0.001	-0.006	-0.043	0.000
63	A	88	ALA	0	0.016	0.019	8.200	-0.251	-0.251	0.000	0.000	0.000	0.000
64	A	89	LEU	0	-0.038	-0.017	11.469	1.369	1.369	0.000	0.000	0.000	0.000
65	A	90	SER	0	0.032	-0.018	14.144	-0.061	-0.061	0.000	0.000	0.000	0.000
66	A	91	GLY	0	0.083	-0.033	17.444	0.848	0.848	0.000	0.000	0.000	0.000
67	A	92	MET	0	-0.030	0.002	15.042	0.568	0.568	0.000	0.000	0.000	0.000
68	A	93	THR	0	0.016	-0.028	19.343	0.084	0.084	0.000	0.000	0.000	0.000
69	A	94	ILE	0	-0.058	-0.031	20.213	-0.331	-0.331	0.000	0.000	0.000	0.000
70	A	95	LYS	1	0.798	0.880	21.841	12.735	12.735	0.000	0.000	0.000	0.000
71	A	96	GLU	-1	-0.779	-0.867	22.400	-13.807	-13.807	0.000	0.000	0.000	0.000
72	A	97	GLU	-1	-0.806	-0.896	23.475	-12.566	-12.566	0.000	0.000	0.000	0.000
73	A	98	ARG	1	0.863	0.913	19.233	14.454	14.454	0.000	0.000	0.000	0.000
74	A	99	ARG	1	0.878	0.917	18.814	13.394	13.394	0.000	0.000	0.000	0.000
75	A	100	LYS	1	0.796	0.902	19.128	11.884	11.884	0.000	0.000	0.000	0.000
76	A	101	ALA	0	-0.024	-0.004	17.150	-0.210	-0.210	0.000	0.000	0.000	0.000
77	A	102	ILE	0	-0.020	-0.008	13.455	-1.275	-1.275	0.000	0.000	0.000	0.000
78	A	103	ASP	-1	-0.777	-0.873	13.106	-18.704	-18.704	0.000	0.000	0.000	0.000
79	A	104	PHE	0	-0.022	-0.032	14.107	-0.928	-0.928	0.000	0.000	0.000	0.000
80	A	105	SER	0	-0.013	-0.004	15.337	-0.073	-0.073	0.000	0.000	0.000	0.000
81	A	106	ASP	-1	-0.921	-0.960	16.647	-14.531	-14.531	0.000	0.000	0.000	0.000
82	A	107	PRO	0	-0.014	-0.003	19.819	-0.493	-0.493	0.000	0.000	0.000	0.000
83	A	108	TYR	0	-0.009	-0.050	17.759	0.263	0.263	0.000	0.000	0.000	0.000
84	A	109	TYR	0	0.038	0.040	22.297	0.216	0.216	0.000	0.000	0.000	0.000
85	A	110	ASP	-1	-0.892	-0.939	24.878	-11.653	-11.653	0.000	0.000	0.000	0.000
86	A	111	SER	0	0.122	0.046	26.553	0.278	0.278	0.000	0.000	0.000	0.000
87	A	112	GLY	0	-0.021	-0.044	28.615	0.287	0.287	0.000	0.000	0.000	0.000
88	A	113	LEU	0	-0.054	0.000	28.930	-0.287	-0.287	0.000	0.000	0.000	0.000
89	A	114	ALA	0	0.012	0.004	32.063	0.362	0.362	0.000	0.000	0.000	0.000
90	A	115	ALA	0	0.026	0.021	34.217	-0.209	-0.209	0.000	0.000	0.000	0.000
91	A	116	MET	0	-0.027	0.006	33.545	0.154	0.154	0.000	0.000	0.000	0.000
92	A	117	VAL	0	0.040	0.010	37.664	0.036	0.036	0.000	0.000	0.000	0.000
93	A	118	GLN	0	0.048	0.015	40.904	0.134	0.134	0.000	0.000	0.000	0.000
94	A	119	ALA	0	-0.002	-0.016	42.776	0.122	0.122	0.000	0.000	0.000	0.000
95	A	120	ASN	0	-0.002	-0.015	44.785	0.238	0.238	0.000	0.000	0.000	0.000
96	A	121	ASN	0	0.027	0.046	45.011	0.231	0.231	0.000	0.000	0.000	0.000
97	A	122	THR	0	0.046	0.018	47.240	-0.053	-0.053	0.000	0.000	0.000	0.000
98	A	123	THR	0	0.012	-0.003	48.312	0.053	0.053	0.000	0.000	0.000	0.000
99	A	124	ILE	0	-0.017	0.006	42.695	0.027	0.027	0.000	0.000	0.000	0.000
100	A	125	LYS	1	0.864	0.932	45.387	6.394	6.394	0.000	0.000	0.000	0.000
101	A	126	SER	0	-0.035	-0.032	43.776	-0.109	-0.109	0.000	0.000	0.000	0.000
102	A	127	ILE	0	0.045	-0.003	37.130	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	128	ASP	-1	-0.863	-0.925	41.157	-7.323	-7.323	0.000	0.000	0.000	0.000
104	A	129	ASP	-1	-0.809	-0.889	43.881	-6.846	-6.846	0.000	0.000	0.000	0.000
105	A	130	LEU	0	-0.008	-0.012	38.631	0.050	0.050	0.000	0.000	0.000	0.000
106	A	131	ASN	0	-0.007	0.000	42.314	-0.207	-0.207	0.000	0.000	0.000	0.000
107	A	132	GLY	0	-0.010	-0.018	43.990	0.150	0.150	0.000	0.000	0.000	0.000
108	A	133	LYS	1	0.823	0.920	42.267	7.172	7.172	0.000	0.000	0.000	0.000
109	A	134	VAL	0	-0.034	-0.023	39.229	-0.147	-0.147	0.000	0.000	0.000	0.000
110	A	135	ILE	0	0.003	-0.002	35.346	0.016	0.016	0.000	0.000	0.000	0.000
111	A	136	ALA	0	-0.026	-0.005	33.839	-0.139	-0.139	0.000	0.000	0.000	0.000
112	A	137	ALA	0	0.046	0.006	30.603	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	138	LYS	1	0.827	0.920	21.417	14.467	14.467	0.000	0.000	0.000	0.000
114	A	139	THR	0	0.025	-0.002	24.799	-0.066	-0.066	0.000	0.000	0.000	0.000
115	A	140	GLY	0	0.001	0.000	22.999	-0.502	-0.502	0.000	0.000	0.000	0.000
116	A	141	THR	0	-0.068	-0.023	22.774	-0.317	-0.317	0.000	0.000	0.000	0.000
117	A	142	ALA	0	0.039	0.000	24.445	0.350	0.350	0.000	0.000	0.000	0.000
118	A	143	THR	0	0.004	-0.005	26.216	0.380	0.380	0.000	0.000	0.000	0.000
119	A	144	ILE	0	-0.021	-0.001	28.140	0.561	0.561	0.000	0.000	0.000	0.000
120	A	145	ASP	-1	-0.877	-0.951	26.610	-11.659	-11.659	0.000	0.000	0.000	0.000
121	A	146	TRP	0	0.005	0.008	30.232	0.434	0.434	0.000	0.000	0.000	0.000
122	A	147	ILE	0	0.020	-0.008	32.353	0.375	0.375	0.000	0.000	0.000	0.000
123	A	148	LYS	1	0.923	0.963	31.555	10.137	10.137	0.000	0.000	0.000	0.000
124	A	149	ALA	0	-0.038	-0.002	33.796	0.238	0.238	0.000	0.000	0.000	0.000
125	A	150	HIS	1	0.839	0.917	34.490	9.268	9.268	0.000	0.000	0.000	0.000
126	A	151	LEU	0	0.003	0.024	37.507	0.179	0.179	0.000	0.000	0.000	0.000
127	A	152	LYS	1	0.957	0.978	39.729	7.238	7.238	0.000	0.000	0.000	0.000
128	A	153	PRO	0	-0.021	0.001	37.929	0.207	0.207	0.000	0.000	0.000	0.000
129	A	154	LYS	1	0.958	0.985	41.241	7.152	7.152	0.000	0.000	0.000	0.000
130	A	155	GLU	-1	-0.826	-0.889	37.953	-8.327	-8.327	0.000	0.000	0.000	0.000
131	A	156	ILE	0	-0.002	0.003	32.899	-0.042	-0.042	0.000	0.000	0.000	0.000
132	A	157	ARG	1	0.795	0.868	34.791	8.265	8.265	0.000	0.000	0.000	0.000
133	A	158	GLN	0	-0.019	-0.019	28.839	-0.499	-0.499	0.000	0.000	0.000	0.000
134	A	159	PHE	0	0.006	-0.001	29.186	0.211	0.211	0.000	0.000	0.000	0.000
135	A	160	PRO	0	0.035	0.014	24.200	-0.155	-0.155	0.000	0.000	0.000	0.000
136	A	161	ASN	0	-0.008	-0.017	22.076	-0.806	-0.806	0.000	0.000	0.000	0.000
137	A	162	ILE	0	0.005	0.011	25.500	0.472	0.472	0.000	0.000	0.000	0.000
138	A	163	ASP	-1	-0.787	-0.887	26.253	-11.787	-11.787	0.000	0.000	0.000	0.000
139	A	164	GLN	0	0.016	-0.005	26.771	0.369	0.369	0.000	0.000	0.000	0.000
140	A	165	ALA	0	-0.003	0.011	30.564	0.398	0.398	0.000	0.000	0.000	0.000
141	A	166	TYR	0	0.000	-0.031	29.721	0.485	0.485	0.000	0.000	0.000	0.000
142	A	167	LEU	0	0.041	0.029	33.516	0.341	0.341	0.000	0.000	0.000	0.000
143	A	168	ALA	0	-0.031	-0.021	35.025	0.332	0.332	0.000	0.000	0.000	0.000
144	A	169	LEU	0	-0.031	0.001	36.643	0.301	0.301	0.000	0.000	0.000	0.000
145	A	170	GLU	-1	-0.839	-0.918	37.356	-8.215	-8.215	0.000	0.000	0.000	0.000
146	A	171	ALA	0	-0.057	-0.018	39.524	0.235	0.235	0.000	0.000	0.000	0.000
147	A	172	GLY	0	-0.021	-0.010	41.387	0.190	0.190	0.000	0.000	0.000	0.000
148	A	173	ARG	1	0.886	0.941	39.582	7.668	7.668	0.000	0.000	0.000	0.000
149	A	174	VAL	0	-0.028	-0.009	37.277	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	175	ASP	-1	-0.838	-0.907	40.460	-7.325	-7.325	0.000	0.000	0.000	0.000
151	A	176	ALA	0	-0.015	-0.019	39.020	0.086	0.086	0.000	0.000	0.000	0.000
152	A	177	ALA	0	-0.009	0.010	33.663	-0.131	-0.131	0.000	0.000	0.000	0.000
153	A	178	MET	0	-0.023	-0.006	33.365	0.234	0.234	0.000	0.000	0.000	0.000
154	A	179	HIS	0	0.013	0.003	24.984	0.126	0.126	0.000	0.000	0.000	0.000
155	A	180	ASP	-1	-0.754	-0.855	25.089	-12.339	-12.339	0.000	0.000	0.000	0.000
156	A	181	THR	0	0.017	-0.030	28.652	0.240	0.240	0.000	0.000	0.000	0.000
157	A	182	PRO	0	0.027	0.015	27.216	0.291	0.291	0.000	0.000	0.000	0.000
158	A	183	ASN	0	-0.014	0.011	26.299	0.377	0.377	0.000	0.000	0.000	0.000
159	A	184	VAL	0	0.013	0.014	28.656	0.230	0.230	0.000	0.000	0.000	0.000
160	A	185	LEU	0	0.000	-0.019	32.214	0.289	0.289	0.000	0.000	0.000	0.000
161	A	186	PHE	0	0.020	0.012	29.542	0.232	0.232	0.000	0.000	0.000	0.000
162	A	187	PHE	0	0.080	0.033	31.505	0.194	0.194	0.000	0.000	0.000	0.000
163	A	188	VAL	0	-0.030	-0.009	32.944	0.266	0.266	0.000	0.000	0.000	0.000
164	A	189	ASN	0	-0.102	-0.073	35.382	0.560	0.560	0.000	0.000	0.000	0.000
165	A	190	ASN	0	-0.006	0.007	32.620	0.328	0.328	0.000	0.000	0.000	0.000
166	A	191	GLU	-1	-0.867	-0.940	31.504	-9.981	-9.981	0.000	0.000	0.000	0.000
167	A	192	GLY	0	0.002	-0.002	35.142	0.240	0.240	0.000	0.000	0.000	0.000
168	A	193	LYS	1	0.905	0.963	37.267	8.390	8.390	0.000	0.000	0.000	0.000
169	A	194	GLY	0	-0.045	-0.021	39.966	0.125	0.125	0.000	0.000	0.000	0.000
170	A	195	ARG	1	0.879	0.939	39.401	8.248	8.248	0.000	0.000	0.000	0.000
171	A	196	VAL	0	-0.024	-0.012	36.967	0.096	0.096	0.000	0.000	0.000	0.000
172	A	197	LYS	1	0.813	0.902	40.212	7.132	7.132	0.000	0.000	0.000	0.000
173	A	198	VAL	0	0.015	0.006	37.117	-0.116	-0.116	0.000	0.000	0.000	0.000
174	A	199	ALA	0	-0.025	0.002	39.563	0.235	0.235	0.000	0.000	0.000	0.000
175	A	200	GLY	0	0.017	0.005	40.615	-0.145	-0.145	0.000	0.000	0.000	0.000
176	A	201	ALA	0	-0.054	-0.024	40.528	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	202	PRO	0	0.003	-0.011	34.944	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	203	VAL	0	-0.006	0.018	34.013	0.194	0.194	0.000	0.000	0.000	0.000
179	A	204	SER	0	-0.011	-0.014	32.990	-0.317	-0.317	0.000	0.000	0.000	0.000
180	A	205	GLY	0	0.028	0.003	32.030	0.134	0.134	0.000	0.000	0.000	0.000
181	A	206	ASP	-1	-0.811	-0.873	27.056	-11.772	-11.772	0.000	0.000	0.000	0.000
182	A	207	LYS	1	0.905	0.929	24.834	11.438	11.438	0.000	0.000	0.000	0.000
183	A	208	TYR	0	-0.002	0.194	20.422	-0.302	-0.302	0.000	0.000	0.000	0.000
184	A	209	GLY	0	-0.030	-0.037	18.626	0.385	0.385	0.000	0.000	0.000	0.000
185	A	210	ILE	0	-0.034	-0.011	12.342	-0.096	-0.096	0.000	0.000	0.000	0.000
186	A	211	GLY	0	0.021	0.022	13.364	0.662	0.662	0.000	0.000	0.000	0.000
187	A	212	PHE	0	0.006	-0.026	8.665	-2.389	-2.389	0.000	0.000	0.000	0.000
188	A	213	PRO	0	0.056	0.028	6.708	2.808	2.808	0.000	0.000	0.000	0.000
189	A	214	LYS	1	0.798	0.888	10.020	18.796	18.796	0.000	0.000	0.000	0.000
190	A	215	GLY	0	-0.006	-0.004	11.832	-0.922	-0.922	0.000	0.000	0.000	0.000
191	A	216	SER	0	-0.034	-0.004	7.826	-1.249	-1.249	0.000	0.000	0.000	0.000
192	A	217	PRO	0	0.030	0.006	7.568	2.202	2.202	0.000	0.000	0.000	0.000
193	A	218	LEU	0	-0.027	-0.010	5.285	1.689	1.689	0.000	0.000	0.000	0.000
194	A	219	VAL	0	0.053	0.023	9.304	1.810	1.810	0.000	0.000	0.000	0.000
195	A	220	ALA	0	0.027	0.021	12.870	1.331	1.331	0.000	0.000	0.000	0.000
196	A	221	LYS	1	0.873	0.924	10.749	21.140	21.140	0.000	0.000	0.000	0.000
197	A	222	VAL	0	0.025	0.016	11.405	0.934	0.934	0.000	0.000	0.000	0.000
198	A	223	ASN	0	0.053	0.020	13.926	0.430	0.430	0.000	0.000	0.000	0.000
199	A	224	ALA	0	-0.021	-0.003	15.938	1.084	1.084	0.000	0.000	0.000	0.000
200	A	225	GLU	-1	-0.831	-0.905	13.592	-16.421	-16.421	0.000	0.000	0.000	0.000
201	A	226	LEU	0	0.020	0.019	16.649	0.939	0.939	0.000	0.000	0.000	0.000
202	A	227	ALA	0	-0.019	-0.013	19.157	0.867	0.867	0.000	0.000	0.000	0.000
203	A	228	ARG	1	0.908	0.935	16.297	16.178	16.178	0.000	0.000	0.000	0.000
204	A	229	MET	0	-0.009	0.013	18.387	0.316	0.316	0.000	0.000	0.000	0.000
205	A	230	LYS	1	0.828	0.904	21.785	14.216	14.216	0.000	0.000	0.000	0.000
206	A	231	ALA	0	-0.023	-0.003	24.543	0.499	0.499	0.000	0.000	0.000	0.000
207	A	232	ASP	-1	-0.773	-0.863	22.443	-12.656	-12.656	0.000	0.000	0.000	0.000
208	A	233	GLY	0	0.022	0.006	26.027	0.241	0.241	0.000	0.000	0.000	0.000
209	A	234	ARG	1	0.723	0.824	17.708	14.770	14.770	0.000	0.000	0.000	0.000
210	A	235	TYR	0	-0.021	-0.027	22.838	0.166	0.166	0.000	0.000	0.000	0.000
211	A	236	ALA	0	0.009	-0.003	24.332	0.096	0.096	0.000	0.000	0.000	0.000
212	A	237	LYS	1	0.943	0.983	26.136	11.545	11.545	0.000	0.000	0.000	0.000
213	A	238	ILE	0	0.021	0.014	20.953	0.228	0.228	0.000	0.000	0.000	0.000
214	A	239	TYR	0	-0.033	-0.005	25.217	0.129	0.129	0.000	0.000	0.000	0.000
215	A	240	LYS	1	0.808	0.887	27.187	9.409	9.409	0.000	0.000	0.000	0.000
216	A	241	LYS	1	0.789	0.887	23.486	13.641	13.641	0.000	0.000	0.000	0.000
217	A	242	TRP	0	-0.043	-0.026	23.326	0.290	0.290	0.000	0.000	0.000	0.000
218	A	243	PHE	0	0.003	-0.011	25.478	0.126	0.126	0.000	0.000	0.000	0.000
219	A	244	GLY	0	0.021	0.041	30.580	0.322	0.322	0.000	0.000	0.000	0.000
220	A	245	SER	0	-0.012	-0.006	33.406	0.314	0.314	0.000	0.000	0.000	0.000
221	A	246	GLU	-1	-0.800	-0.898	32.551	-9.480	-9.480	0.000	0.000	0.000	0.000
222	A	247	PRO	0	0.189	0.070	29.647	0.163	0.163	0.000	0.000	0.000	0.000
223	A	248	PRO	0	0.686	0.810	29.960	-0.424	-0.424	0.000	0.000	0.000	0.000
224	A	249	LYN	1	-0.227	-0.033	23.712	11.122	11.122	0.000	0.000	0.000	0.000
225	A	250	SER	-1	-0.130	-0.328	24.823	-12.454	-12.454	0.000	0.000	0.000	0.000
226	A	300	GLN	0	-0.543	-0.524	20.638	-0.558	-0.558	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:LYS)