FMO DATABASE

FMODB ID: VR1R1

Calculation Name: 4PTS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PTS

Chain ID: A

ChEMBL ID:

UniProt ID: D0L9F3

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5078095.313264
FMO2-HF: Nuclear repulsion	4953104.244978
FMO2-HF: Total energy	-124991.068286
FMO2-MP2: Total energy	-125362.642583

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:27:LYS)

Summations of interaction energy for fragment #1(A:27: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.
-230.394	-234.149	36.984	-19.033	-14.195	-0.188

Interaction energy analysis for fragmet #1(A:27:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.841 / q_NPA : 0.900

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	29	ILE	0	-0.048	-0.029	2.138	-34.254	-30.205	3.514	-3.810	-3.753	-0.028
4	A	30	GLU	-1	-0.782	-0.869	1.664	-149.795	-159.722	32.896	-14.425	-8.544	-0.162
5	A	31	THR	0	-0.018	0.014	5.277	4.946	5.013	-0.001	-0.002	-0.063	0.000
6	A	32	ARG	1	0.734	0.839	8.096	23.411	23.411	0.000	0.000	0.000	0.000
7	A	33	ILE	0	-0.013	-0.004	11.430	0.684	0.684	0.000	0.000	0.000	0.000
8	A	34	THR	0	-0.087	-0.068	14.764	0.309	0.309	0.000	0.000	0.000	0.000
9	A	35	ALA	0	0.040	-0.001	17.140	0.502	0.502	0.000	0.000	0.000	0.000
10	A	36	ASP	-1	-0.817	-0.873	17.961	-17.062	-17.062	0.000	0.000	0.000	0.000
11	A	37	GLY	0	0.031	0.010	17.666	0.305	0.305	0.000	0.000	0.000	0.000
12	A	38	ARG	1	0.743	0.844	14.020	19.102	19.102	0.000	0.000	0.000	0.000
13	A	39	ASP	-1	-0.841	-0.920	10.709	-28.174	-28.174	0.000	0.000	0.000	0.000
14	A	40	GLY	0	-0.030	-0.013	13.366	-0.796	-0.796	0.000	0.000	0.000	0.000
15	A	41	TYR	0	-0.038	-0.023	12.311	0.093	0.093	0.000	0.000	0.000	0.000
16	A	42	PRO	0	0.064	0.028	16.511	-0.502	-0.502	0.000	0.000	0.000	0.000
17	A	43	VAL	0	-0.021	0.017	19.277	-0.147	-0.147	0.000	0.000	0.000	0.000
18	A	44	GLU	-1	-0.845	-0.927	20.925	-13.058	-13.058	0.000	0.000	0.000	0.000
19	A	45	PRO	0	0.024	0.010	23.120	-0.464	-0.464	0.000	0.000	0.000	0.000
20	A	46	GLY	0	-0.027	-0.015	25.216	0.206	0.206	0.000	0.000	0.000	0.000
21	A	47	ARG	1	0.753	0.865	18.333	16.300	16.300	0.000	0.000	0.000	0.000
22	A	48	TYR	0	-0.024	-0.034	17.090	-0.917	-0.917	0.000	0.000	0.000	0.000
23	A	49	ARG	1	0.840	0.896	19.453	14.435	14.435	0.000	0.000	0.000	0.000
24	A	50	LEU	0	-0.018	0.013	16.648	-1.180	-1.180	0.000	0.000	0.000	0.000
25	A	51	ILE	0	-0.006	0.001	16.436	1.006	1.006	0.000	0.000	0.000	0.000
26	A	52	ALA	0	0.026	-0.008	15.856	-1.362	-1.362	0.000	0.000	0.000	0.000
27	A	53	ALA	0	0.059	0.028	17.222	0.458	0.458	0.000	0.000	0.000	0.000
28	A	54	ARG	1	0.820	0.912	18.153	11.486	11.486	0.000	0.000	0.000	0.000
29	A	55	ALA	0	0.038	0.023	18.672	0.090	0.090	0.000	0.000	0.000	0.000
30	A	56	CYS	0	-0.046	0.019	12.683	0.001	0.001	0.000	0.000	0.000	0.000
31	A	57	PRO	0	0.024	0.017	14.020	0.008	0.008	0.000	0.000	0.000	0.000
32	A	58	TRP	0	0.044	-0.006	10.375	0.306	0.306	0.000	0.000	0.000	0.000
33	A	59	ALA	0	0.039	-0.003	13.001	-0.258	-0.258	0.000	0.000	0.000	0.000
34	A	60	ASN	0	0.033	0.020	14.997	0.756	0.756	0.000	0.000	0.000	0.000
35	A	61	ARG	1	0.862	0.940	12.871	18.579	18.579	0.000	0.000	0.000	0.000
36	A	62	THR	0	0.046	0.024	14.773	0.234	0.234	0.000	0.000	0.000	0.000
37	A	63	LEU	0	-0.049	-0.020	17.174	0.489	0.489	0.000	0.000	0.000	0.000
38	A	64	ILE	0	-0.012	-0.001	20.411	0.409	0.409	0.000	0.000	0.000	0.000
39	A	65	VAL	0	0.014	0.010	18.918	0.492	0.492	0.000	0.000	0.000	0.000
40	A	66	ARG	1	0.775	0.859	20.952	13.750	13.750	0.000	0.000	0.000	0.000
41	A	67	ARG	1	0.714	0.838	22.601	11.204	11.204	0.000	0.000	0.000	0.000
42	A	68	LEU	0	-0.021	-0.012	23.872	0.525	0.525	0.000	0.000	0.000	0.000
43	A	69	LEU	0	-0.012	-0.008	22.585	0.495	0.495	0.000	0.000	0.000	0.000
44	A	70	GLY	0	0.004	0.009	26.607	0.234	0.234	0.000	0.000	0.000	0.000
45	A	71	LEU	0	0.019	0.012	22.157	0.078	0.078	0.000	0.000	0.000	0.000
46	A	72	GLU	-1	-0.839	-0.939	25.564	-11.737	-11.737	0.000	0.000	0.000	0.000
47	A	73	ASN	0	-0.054	-0.023	27.228	-0.272	-0.272	0.000	0.000	0.000	0.000
48	A	74	VAL	0	-0.013	0.005	24.725	0.149	0.149	0.000	0.000	0.000	0.000
49	A	75	LEU	0	-0.004	0.020	19.312	-0.437	-0.437	0.000	0.000	0.000	0.000
50	A	76	SER	0	0.045	0.027	23.368	0.255	0.255	0.000	0.000	0.000	0.000
51	A	77	LEU	0	-0.001	-0.006	20.851	-0.830	-0.830	0.000	0.000	0.000	0.000
52	A	78	GLY	0	0.022	0.020	21.435	0.690	0.690	0.000	0.000	0.000	0.000
53	A	79	LEU	0	-0.039	-0.044	20.640	-0.688	-0.688	0.000	0.000	0.000	0.000
54	A	80	CYS	0	0.008	0.016	18.441	0.081	0.081	0.000	0.000	0.000	0.000
55	A	81	GLY	0	0.020	0.014	20.516	0.214	0.214	0.000	0.000	0.000	0.000
56	A	82	PRO	0	-0.045	-0.022	20.078	-0.666	-0.666	0.000	0.000	0.000	0.000
57	A	83	THR	0	0.004	-0.012	19.938	-0.296	-0.296	0.000	0.000	0.000	0.000
58	A	84	HIS	0	-0.002	0.009	16.489	-0.418	-0.418	0.000	0.000	0.000	0.000
59	A	85	ASP	-1	-0.744	-0.867	19.110	-14.056	-14.056	0.000	0.000	0.000	0.000
60	A	86	LYS	1	0.875	0.918	15.986	15.466	15.466	0.000	0.000	0.000	0.000
61	A	87	ASN	0	-0.122	-0.070	15.254	-1.378	-1.378	0.000	0.000	0.000	0.000
62	A	88	SER	0	-0.047	-0.021	12.244	-0.636	-0.636	0.000	0.000	0.000	0.000
63	A	89	TRP	0	0.025	0.005	12.392	1.205	1.205	0.000	0.000	0.000	0.000
64	A	90	THR	0	0.029	-0.007	16.781	-0.628	-0.628	0.000	0.000	0.000	0.000
65	A	91	PHE	0	0.023	0.003	19.439	-0.289	-0.289	0.000	0.000	0.000	0.000
66	A	92	ASP	-1	-0.857	-0.907	23.335	-11.645	-11.645	0.000	0.000	0.000	0.000
67	A	93	LEU	0	-0.056	-0.020	24.350	0.450	0.450	0.000	0.000	0.000	0.000
68	A	94	ASP	-1	-0.891	-0.935	25.295	-11.765	-11.765	0.000	0.000	0.000	0.000
69	A	95	PRO	0	-0.045	-0.048	28.401	0.206	0.206	0.000	0.000	0.000	0.000
70	A	96	GLY	0	-0.002	0.007	31.053	-0.066	-0.066	0.000	0.000	0.000	0.000
71	A	97	GLY	0	-0.025	0.002	27.423	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	98	VAL	0	-0.026	-0.026	25.195	-0.442	-0.442	0.000	0.000	0.000	0.000
73	A	99	ASP	-1	-0.720	-0.847	22.676	-13.652	-13.652	0.000	0.000	0.000	0.000
74	A	100	PRO	0	-0.039	-0.030	24.821	0.104	0.104	0.000	0.000	0.000	0.000
75	A	101	VAL	0	-0.064	-0.029	23.954	0.356	0.356	0.000	0.000	0.000	0.000
76	A	102	LEU	0	-0.033	-0.015	19.439	-0.165	-0.165	0.000	0.000	0.000	0.000
77	A	103	GLY	0	-0.002	0.009	23.454	-0.087	-0.087	0.000	0.000	0.000	0.000
78	A	104	ILE	0	-0.033	-0.006	18.985	0.193	0.193	0.000	0.000	0.000	0.000
79	A	105	PRO	0	0.041	0.028	22.906	0.009	0.009	0.000	0.000	0.000	0.000
80	A	106	ARG	1	0.853	0.895	18.412	15.723	15.723	0.000	0.000	0.000	0.000
81	A	107	LEU	0	0.055	0.018	13.865	-0.222	-0.222	0.000	0.000	0.000	0.000
82	A	108	LYS	1	0.788	0.874	12.464	20.988	20.988	0.000	0.000	0.000	0.000
83	A	109	ASP	-1	-0.796	-0.882	14.973	-16.790	-16.790	0.000	0.000	0.000	0.000
84	A	110	ALA	0	0.060	0.032	15.757	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	111	TYR	0	-0.033	-0.015	8.600	-2.366	-2.366	0.000	0.000	0.000	0.000
86	A	112	GLU	-1	-0.790	-0.902	12.441	-22.271	-22.271	0.000	0.000	0.000	0.000
87	A	113	LYS	1	0.802	0.928	14.668	17.442	17.442	0.000	0.000	0.000	0.000
88	A	114	ARG	1	0.852	0.925	9.063	30.943	30.943	0.000	0.000	0.000	0.000
89	A	115	PHE	0	-0.037	-0.023	7.859	-1.743	-1.743	0.000	0.000	0.000	0.000
90	A	116	PRO	0	0.032	0.009	11.819	-0.215	-0.215	0.000	0.000	0.000	0.000
91	A	117	GLY	0	0.004	0.002	13.177	1.499	1.499	0.000	0.000	0.000	0.000
92	A	118	TYR	0	-0.036	-0.007	6.471	-4.349	-4.349	0.000	0.000	0.000	0.000
93	A	119	PRO	0	0.006	0.006	7.465	1.044	1.044	0.000	0.000	0.000	0.000
94	A	120	LYS	1	0.805	0.903	2.622	64.108	66.164	0.575	-0.796	-1.835	0.002
95	A	121	GLY	0	0.038	0.012	5.109	3.038	3.038	0.000	0.000	0.000	0.000
96	A	122	ILE	0	-0.009	0.019	6.634	-2.909	-2.909	0.000	0.000	0.000	0.000
97	A	123	THR	0	-0.005	-0.007	6.800	2.465	2.465	0.000	0.000	0.000	0.000
98	A	124	VAL	0	0.042	0.052	9.910	-0.052	-0.052	0.000	0.000	0.000	0.000
99	A	125	PRO	0	-0.001	-0.018	10.743	0.259	0.259	0.000	0.000	0.000	0.000
100	A	126	ALA	0	-0.023	-0.013	11.158	-2.471	-2.471	0.000	0.000	0.000	0.000
101	A	127	VAL	0	-0.001	0.007	12.941	2.107	2.107	0.000	0.000	0.000	0.000
102	A	128	VAL	0	-0.001	-0.005	13.887	-1.593	-1.593	0.000	0.000	0.000	0.000
103	A	129	GLU	-1	-0.782	-0.877	16.329	-16.669	-16.669	0.000	0.000	0.000	0.000
104	A	130	ILE	0	-0.001	-0.017	18.261	0.093	0.093	0.000	0.000	0.000	0.000
105	A	131	ALA	0	-0.017	-0.005	21.614	0.333	0.333	0.000	0.000	0.000	0.000
106	A	132	THR	0	-0.026	-0.027	17.871	0.687	0.687	0.000	0.000	0.000	0.000
107	A	133	GLY	0	0.026	0.013	19.192	-0.184	-0.184	0.000	0.000	0.000	0.000
108	A	134	GLU	-1	-0.893	-0.937	14.129	-20.646	-20.646	0.000	0.000	0.000	0.000
109	A	135	VAL	0	-0.025	-0.023	9.982	0.282	0.282	0.000	0.000	0.000	0.000
110	A	136	VAL	0	0.016	0.030	11.036	-2.354	-2.354	0.000	0.000	0.000	0.000
111	A	137	THR	0	0.008	-0.010	8.806	-3.645	-3.645	0.000	0.000	0.000	0.000
112	A	138	ASN	0	0.009	-0.024	6.759	-2.176	-2.176	0.000	0.000	0.000	0.000
113	A	139	ASP	-1	-0.835	-0.912	6.255	-43.654	-43.654	0.000	0.000	0.000	0.000
114	A	140	PHE	0	0.005	-0.010	7.307	3.444	3.444	0.000	0.000	0.000	0.000
115	A	141	PRO	0	-0.053	-0.025	7.922	2.500	2.500	0.000	0.000	0.000	0.000
116	A	142	GLN	0	-0.006	0.001	9.717	1.162	1.162	0.000	0.000	0.000	0.000
117	A	143	ILE	0	0.009	0.005	11.024	2.187	2.187	0.000	0.000	0.000	0.000
118	A	144	THR	0	-0.049	-0.044	13.471	0.938	0.938	0.000	0.000	0.000	0.000
119	A	145	ILE	0	0.029	0.019	14.953	1.462	1.462	0.000	0.000	0.000	0.000
120	A	146	ASP	-1	-0.754	-0.866	13.423	-22.696	-22.696	0.000	0.000	0.000	0.000
121	A	147	PHE	0	-0.040	-0.030	16.491	0.963	0.963	0.000	0.000	0.000	0.000
122	A	148	SER	0	0.017	-0.004	19.349	1.197	1.197	0.000	0.000	0.000	0.000
123	A	149	LEU	0	-0.054	-0.014	18.562	0.738	0.738	0.000	0.000	0.000	0.000
124	A	150	GLU	-1	-0.756	-0.817	16.624	-17.819	-17.819	0.000	0.000	0.000	0.000
125	A	151	TRP	0	-0.004	-0.023	17.877	0.893	0.893	0.000	0.000	0.000	0.000
126	A	152	THR	0	-0.019	0.001	22.020	0.698	0.698	0.000	0.000	0.000	0.000
127	A	153	ALA	0	-0.010	-0.009	25.046	0.465	0.465	0.000	0.000	0.000	0.000
128	A	154	TYR	0	-0.058	-0.035	24.315	0.583	0.583	0.000	0.000	0.000	0.000
129	A	155	HIS	0	-0.051	-0.018	23.329	0.392	0.392	0.000	0.000	0.000	0.000
130	A	156	ARG	1	0.780	0.900	27.941	10.677	10.677	0.000	0.000	0.000	0.000
131	A	157	ASP	-1	-0.868	-0.943	31.305	-9.286	-9.286	0.000	0.000	0.000	0.000
132	A	158	GLY	0	-0.015	-0.010	33.979	0.028	0.028	0.000	0.000	0.000	0.000
133	A	159	ALA	0	0.014	0.017	28.142	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	160	PRO	0	-0.007	0.004	26.988	0.114	0.114	0.000	0.000	0.000	0.000
135	A	161	GLN	0	0.017	0.002	27.004	-0.721	-0.721	0.000	0.000	0.000	0.000
136	A	162	LEU	0	0.004	0.002	22.620	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	163	TYR	0	-0.023	-0.053	18.323	-0.302	-0.302	0.000	0.000	0.000	0.000
138	A	164	PRO	0	0.024	0.025	23.105	-0.258	-0.258	0.000	0.000	0.000	0.000
139	A	165	GLU	-1	-0.832	-0.920	24.575	-13.043	-13.043	0.000	0.000	0.000	0.000
140	A	166	HIS	0	-0.012	-0.009	25.646	-0.412	-0.412	0.000	0.000	0.000	0.000
141	A	167	LEU	0	0.017	0.006	26.280	0.237	0.237	0.000	0.000	0.000	0.000
142	A	168	ARG	1	0.804	0.910	20.447	14.055	14.055	0.000	0.000	0.000	0.000
143	A	169	ALA	0	0.037	0.020	21.326	-0.486	-0.486	0.000	0.000	0.000	0.000
144	A	170	GLU	-1	-0.747	-0.855	21.852	-11.337	-11.337	0.000	0.000	0.000	0.000
145	A	171	ILE	0	0.003	-0.005	19.778	-0.189	-0.189	0.000	0.000	0.000	0.000
146	A	172	ASP	-1	-0.819	-0.881	17.169	-18.103	-18.103	0.000	0.000	0.000	0.000
147	A	173	GLU	-1	-0.974	-0.985	17.552	-13.325	-13.325	0.000	0.000	0.000	0.000
148	A	174	VAL	0	0.018	0.011	19.419	-0.085	-0.085	0.000	0.000	0.000	0.000
149	A	175	SER	0	-0.023	-0.033	15.777	-0.242	-0.242	0.000	0.000	0.000	0.000
150	A	176	LYS	1	0.901	0.961	13.997	17.906	17.906	0.000	0.000	0.000	0.000
151	A	177	GLY	0	0.027	0.014	15.396	-0.270	-0.270	0.000	0.000	0.000	0.000
152	A	178	ILE	0	0.044	0.014	17.461	0.264	0.264	0.000	0.000	0.000	0.000
153	A	179	TYR	0	-0.001	0.010	7.947	-0.046	-0.046	0.000	0.000	0.000	0.000
154	A	180	THR	0	-0.052	-0.058	12.752	-0.198	-0.198	0.000	0.000	0.000	0.000
155	A	181	GLU	-1	-0.778	-0.831	14.417	-14.172	-14.172	0.000	0.000	0.000	0.000
156	A	182	VAL	0	0.035	0.022	17.234	0.470	0.470	0.000	0.000	0.000	0.000
157	A	183	ASN	0	-0.048	-0.039	13.827	-0.557	-0.557	0.000	0.000	0.000	0.000
158	A	184	ASN	0	-0.032	-0.020	9.887	0.591	0.591	0.000	0.000	0.000	0.000
159	A	185	GLY	0	0.046	0.031	13.223	0.157	0.157	0.000	0.000	0.000	0.000
160	A	186	VAL	0	0.038	0.010	16.533	0.349	0.349	0.000	0.000	0.000	0.000
161	A	187	TYR	0	-0.003	-0.004	13.395	0.367	0.367	0.000	0.000	0.000	0.000
162	A	188	ARG	1	0.800	0.898	14.004	15.365	15.365	0.000	0.000	0.000	0.000
163	A	189	CYS	0	0.004	0.005	16.025	0.358	0.358	0.000	0.000	0.000	0.000
164	A	190	GLY	0	-0.018	-0.017	18.463	0.392	0.392	0.000	0.000	0.000	0.000
165	A	191	PHE	0	-0.047	-0.030	14.883	0.173	0.173	0.000	0.000	0.000	0.000
166	A	192	ALA	0	-0.015	0.013	17.123	-0.324	-0.324	0.000	0.000	0.000	0.000
167	A	193	GLY	0	-0.002	-0.003	19.002	0.281	0.281	0.000	0.000	0.000	0.000
168	A	194	SER	0	-0.083	-0.070	20.315	0.188	0.188	0.000	0.000	0.000	0.000
169	A	195	GLN	0	-0.031	-0.025	23.426	-0.166	-0.166	0.000	0.000	0.000	0.000
170	A	196	ASP	-1	-0.777	-0.871	24.807	-10.215	-10.215	0.000	0.000	0.000	0.000
171	A	197	ALA	0	-0.072	-0.030	19.793	-0.234	-0.234	0.000	0.000	0.000	0.000
172	A	198	TYR	0	-0.048	-0.038	20.911	-0.328	-0.328	0.000	0.000	0.000	0.000
173	A	199	ASP	-1	-0.808	-0.897	22.671	-9.828	-9.828	0.000	0.000	0.000	0.000
174	A	200	ALA	0	0.005	-0.001	21.875	-0.037	-0.037	0.000	0.000	0.000	0.000
175	A	201	ALA	0	-0.069	-0.035	19.099	-0.322	-0.322	0.000	0.000	0.000	0.000
176	A	202	TYR	0	0.028	-0.002	20.588	-0.122	-0.122	0.000	0.000	0.000	0.000
177	A	203	ASP	-1	-0.858	-0.926	23.649	-9.734	-9.734	0.000	0.000	0.000	0.000
178	A	204	ARG	1	0.752	0.861	16.800	13.763	13.763	0.000	0.000	0.000	0.000
179	A	205	LEU	0	0.006	0.008	19.821	-0.089	-0.089	0.000	0.000	0.000	0.000
180	A	206	PHE	0	-0.032	-0.029	21.861	0.049	0.049	0.000	0.000	0.000	0.000
181	A	207	THR	0	0.018	0.007	24.942	0.303	0.303	0.000	0.000	0.000	0.000
182	A	208	LYS	1	0.789	0.879	20.475	12.475	12.475	0.000	0.000	0.000	0.000
183	A	209	LEU	0	-0.009	-0.010	22.919	0.019	0.019	0.000	0.000	0.000	0.000
184	A	210	ASP	-1	-0.762	-0.827	25.384	-9.111	-9.111	0.000	0.000	0.000	0.000
185	A	211	GLU	-1	-0.863	-0.905	24.492	-11.435	-11.435	0.000	0.000	0.000	0.000
186	A	212	LEU	0	-0.022	-0.023	22.062	0.047	0.047	0.000	0.000	0.000	0.000
187	A	213	SER	0	-0.027	-0.037	26.657	0.220	0.220	0.000	0.000	0.000	0.000
188	A	214	GLU	-1	-0.879	-0.930	29.970	-8.282	-8.282	0.000	0.000	0.000	0.000
189	A	215	ARG	1	0.761	0.856	26.482	11.020	11.020	0.000	0.000	0.000	0.000
190	A	216	LEU	0	-0.025	-0.009	26.600	0.053	0.053	0.000	0.000	0.000	0.000
191	A	217	ALA	0	-0.006	-0.003	30.848	0.183	0.183	0.000	0.000	0.000	0.000
192	A	218	GLN	0	-0.083	-0.044	33.863	0.323	0.323	0.000	0.000	0.000	0.000
193	A	219	GLN	0	0.009	0.016	29.690	-0.046	-0.046	0.000	0.000	0.000	0.000
194	A	220	ARG	1	0.824	0.892	32.172	8.531	8.531	0.000	0.000	0.000	0.000
195	A	221	TYR	0	0.007	-0.029	27.828	-0.094	-0.094	0.000	0.000	0.000	0.000
196	A	222	LEU	0	-0.007	-0.009	22.419	0.112	0.112	0.000	0.000	0.000	0.000
197	A	223	VAL	0	-0.008	-0.006	24.021	0.074	0.074	0.000	0.000	0.000	0.000
198	A	224	GLY	0	0.044	0.031	27.112	-0.094	-0.094	0.000	0.000	0.000	0.000
199	A	225	ASP	-1	-0.828	-0.917	30.642	-8.858	-8.858	0.000	0.000	0.000	0.000
200	A	226	THR	0	-0.056	-0.013	29.191	0.213	0.213	0.000	0.000	0.000	0.000
201	A	227	ILE	0	-0.018	0.011	25.596	-0.246	-0.246	0.000	0.000	0.000	0.000
202	A	228	THR	0	-0.014	-0.019	23.567	-0.330	-0.330	0.000	0.000	0.000	0.000
203	A	229	GLU	-1	-0.727	-0.861	16.583	-17.443	-17.443	0.000	0.000	0.000	0.000
204	A	230	ALA	0	-0.012	-0.001	19.325	-0.485	-0.485	0.000	0.000	0.000	0.000
205	A	231	ASP	-1	-0.715	-0.831	20.383	-11.687	-11.687	0.000	0.000	0.000	0.000
206	A	232	VAL	0	0.012	0.023	18.846	0.117	0.117	0.000	0.000	0.000	0.000
207	A	233	ARG	1	0.816	0.896	14.984	18.211	18.211	0.000	0.000	0.000	0.000
208	A	234	LEU	0	0.034	0.030	17.558	-0.316	-0.316	0.000	0.000	0.000	0.000
209	A	235	PHE	0	0.042	0.019	20.148	0.092	0.092	0.000	0.000	0.000	0.000
210	A	236	THR	0	-0.027	-0.014	17.468	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	237	THR	0	-0.015	0.013	17.023	-0.320	-0.320	0.000	0.000	0.000	0.000
212	A	238	LEU	0	0.039	0.014	19.299	0.396	0.396	0.000	0.000	0.000	0.000
213	A	239	ALA	0	0.004	-0.002	22.562	0.404	0.404	0.000	0.000	0.000	0.000
214	A	240	ARG	1	0.746	0.842	18.775	13.941	13.941	0.000	0.000	0.000	0.000
215	A	241	PHE	0	-0.010	0.007	22.351	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	242	ASP	-1	-0.733	-0.867	23.843	-9.327	-9.327	0.000	0.000	0.000	0.000
217	A	243	ALA	0	-0.050	-0.015	24.814	0.237	0.237	0.000	0.000	0.000	0.000
218	A	244	VAL	0	-0.011	-0.007	20.742	0.110	0.110	0.000	0.000	0.000	0.000
219	A	245	TYR	0	0.000	-0.014	17.259	0.161	0.161	0.000	0.000	0.000	0.000
220	A	246	HIS	0	0.049	0.035	22.398	0.122	0.122	0.000	0.000	0.000	0.000
221	A	247	GLY	0	-0.026	-0.007	25.759	0.269	0.269	0.000	0.000	0.000	0.000
222	A	248	HIS	0	-0.013	-0.007	19.944	0.450	0.450	0.000	0.000	0.000	0.000
223	A	249	PHE	0	-0.019	-0.013	16.548	-0.120	-0.120	0.000	0.000	0.000	0.000
224	A	250	LYS	1	0.927	0.982	21.824	10.740	10.740	0.000	0.000	0.000	0.000
225	A	251	CYS	0	-0.024	0.014	21.998	0.012	0.012	0.000	0.000	0.000	0.000
226	A	252	ASN	0	0.032	-0.015	24.752	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	253	ARG	1	0.808	0.896	28.324	9.515	9.515	0.000	0.000	0.000	0.000
228	A	254	SER	0	0.032	0.003	29.784	0.305	0.305	0.000	0.000	0.000	0.000
229	A	255	LYS	1	0.846	0.901	29.282	8.336	8.336	0.000	0.000	0.000	0.000
230	A	256	LEU	0	0.021	0.004	26.231	0.075	0.075	0.000	0.000	0.000	0.000
231	A	257	SER	0	-0.025	-0.023	29.134	0.129	0.129	0.000	0.000	0.000	0.000
232	A	258	GLU	-1	-0.937	-0.955	32.284	-7.949	-7.949	0.000	0.000	0.000	0.000
233	A	259	MET	0	-0.010	0.015	27.106	0.061	0.061	0.000	0.000	0.000	0.000
234	A	260	PRO	0	-0.009	-0.010	31.957	-0.189	-0.189	0.000	0.000	0.000	0.000
235	A	261	VAL	0	0.031	0.030	31.318	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	262	LEU	0	0.043	0.025	26.571	-0.161	-0.161	0.000	0.000	0.000	0.000
237	A	263	TRP	0	-0.012	-0.006	29.357	-0.224	-0.224	0.000	0.000	0.000	0.000
238	A	264	ALA	0	-0.017	-0.010	31.467	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	265	TYR	0	-0.017	-0.029	24.836	-0.156	-0.156	0.000	0.000	0.000	0.000
240	A	266	ALA	0	0.011	-0.002	27.366	-0.181	-0.181	0.000	0.000	0.000	0.000
241	A	267	ARG	1	0.807	0.895	28.340	8.179	8.179	0.000	0.000	0.000	0.000
242	A	268	ASP	-1	-0.735	-0.819	31.458	-9.074	-9.074	0.000	0.000	0.000	0.000
243	A	269	LEU	0	0.009	0.020	25.094	-0.084	-0.084	0.000	0.000	0.000	0.000
244	A	270	PHE	0	-0.058	-0.033	27.487	-0.087	-0.087	0.000	0.000	0.000	0.000
245	A	271	GLN	0	-0.048	-0.057	29.079	0.105	0.105	0.000	0.000	0.000	0.000
246	A	272	THR	0	-0.019	0.007	29.514	0.261	0.261	0.000	0.000	0.000	0.000
247	A	273	PRO	0	-0.032	-0.030	29.910	-0.283	-0.283	0.000	0.000	0.000	0.000
248	A	274	GLY	0	0.055	0.009	27.760	-0.157	-0.157	0.000	0.000	0.000	0.000
249	A	275	PHE	0	0.061	0.023	23.661	-0.634	-0.634	0.000	0.000	0.000	0.000
250	A	276	GLY	0	0.070	0.039	25.880	-0.262	-0.262	0.000	0.000	0.000	0.000
251	A	277	ASP	-1	-0.827	-0.878	28.105	-10.577	-10.577	0.000	0.000	0.000	0.000
252	A	278	THR	0	0.008	-0.009	23.445	-0.240	-0.240	0.000	0.000	0.000	0.000
253	A	279	THR	0	-0.043	-0.019	24.117	-0.494	-0.494	0.000	0.000	0.000	0.000
254	A	280	ASP	-1	-0.737	-0.863	24.536	-10.316	-10.316	0.000	0.000	0.000	0.000
255	A	281	PHE	0	0.062	0.012	24.797	-0.382	-0.382	0.000	0.000	0.000	0.000
256	A	282	THR	0	-0.045	-0.014	26.384	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	283	GLN	0	0.007	-0.021	22.932	-0.577	-0.577	0.000	0.000	0.000	0.000
258	A	284	ILE	0	-0.022	-0.008	21.172	-0.415	-0.415	0.000	0.000	0.000	0.000
259	A	285	LYS	1	0.804	0.900	22.040	9.236	9.236	0.000	0.000	0.000	0.000
260	A	286	GLN	0	0.023	-0.009	24.285	-0.212	-0.212	0.000	0.000	0.000	0.000
261	A	287	HIS	0	-0.018	0.000	16.078	-0.479	-0.479	0.000	0.000	0.000	0.000
262	A	288	TYR	0	-0.009	0.003	15.528	0.079	0.079	0.000	0.000	0.000	0.000
263	A	289	TYR	0	-0.043	-0.030	20.538	0.102	0.102	0.000	0.000	0.000	0.000
264	A	290	ILE	0	0.022	0.027	22.985	0.350	0.350	0.000	0.000	0.000	0.000
265	A	291	VAL	0	0.023	0.015	17.348	0.133	0.133	0.000	0.000	0.000	0.000
266	A	292	HIS	0	-0.001	0.014	15.920	0.129	0.129	0.000	0.000	0.000	0.000
267	A	293	SER	0	0.023	-0.007	19.580	0.339	0.339	0.000	0.000	0.000	0.000
268	A	294	ASP	-1	-0.926	-0.959	19.273	-12.462	-12.462	0.000	0.000	0.000	0.000
269	A	295	ILE	0	-0.075	-0.024	18.483	0.328	0.328	0.000	0.000	0.000	0.000
270	A	296	ASN	0	-0.075	-0.039	22.638	0.706	0.706	0.000	0.000	0.000	0.000
271	A	297	PRO	0	0.048	0.028	25.421	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	298	THR	0	-0.061	-0.040	27.030	0.222	0.222	0.000	0.000	0.000	0.000
273	A	299	GLN	0	-0.048	-0.029	24.099	0.431	0.431	0.000	0.000	0.000	0.000
274	A	300	ILE	0	-0.029	-0.003	27.518	0.022	0.022	0.000	0.000	0.000	0.000
275	A	301	VAL	0	0.031	0.015	26.954	-0.202	-0.202	0.000	0.000	0.000	0.000
276	A	302	PRO	0	-0.003	0.010	28.306	0.361	0.361	0.000	0.000	0.000	0.000
277	A	303	LYS	1	0.984	0.980	30.969	7.562	7.562	0.000	0.000	0.000	0.000
278	A	304	GLY	0	-0.017	0.017	33.203	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	305	PRO	0	0.054	0.022	29.870	-0.203	-0.203	0.000	0.000	0.000	0.000
280	A	306	ASP	-1	-0.782	-0.889	32.918	-7.798	-7.798	0.000	0.000	0.000	0.000
281	A	307	LEU	0	0.042	0.025	29.955	-0.124	-0.124	0.000	0.000	0.000	0.000
282	A	308	ARG	1	0.876	0.915	33.642	7.270	7.270	0.000	0.000	0.000	0.000
283	A	309	ASN	0	-0.045	-0.030	33.776	-0.128	-0.128	0.000	0.000	0.000	0.000
284	A	310	TRP	0	0.056	0.041	26.720	0.008	0.008	0.000	0.000	0.000	0.000
285	A	311	LEU	0	-0.030	-0.003	33.402	-0.114	-0.114	0.000	0.000	0.000	0.000
286	A	312	THR	0	-0.057	-0.028	36.220	0.174	0.174	0.000	0.000	0.000	0.000
287	A	313	PRO	0	0.027	0.003	37.014	-0.192	-0.192	0.000	0.000	0.000	0.000
288	A	314	HIS	0	0.002	0.015	35.187	0.058	0.058	0.000	0.000	0.000	0.000
289	A	315	HIS	0	0.054	0.031	37.240	-0.108	-0.108	0.000	0.000	0.000	0.000
290	A	316	ARG	1	0.833	0.918	31.408	9.048	9.048	0.000	0.000	0.000	0.000
291	A	317	GLU	-1	-0.909	-0.970	36.456	-7.911	-7.911	0.000	0.000	0.000	0.000
292	A	318	GLU	-1	-0.971	-0.976	38.919	-6.974	-6.974	0.000	0.000	0.000	0.000
293	A	319	LEU	0	-0.070	-0.023	35.087	0.074	0.074	0.000	0.000	0.000	0.000
294	A	320	GLY	0	-0.029	-0.008	37.394	-0.131	-0.131	0.000	0.000	0.000	0.000
295	A	321	GLY	0	0.012	0.008	35.049	-0.171	-0.171	0.000	0.000	0.000	0.000
296	A	322	ARG	1	0.745	0.832	34.617	8.995	8.995	0.000	0.000	0.000	0.000
297	A	323	PRO	0	0.021	0.006	31.908	-0.251	-0.251	0.000	0.000	0.000	0.000
298	A	324	PHE	0	0.042	0.002	29.557	-0.359	-0.359	0.000	0.000	0.000	0.000
299	A	325	GLY	0	0.002	0.012	32.147	-0.110	-0.110	0.000	0.000	0.000	0.000
300	A	326	ASP	-1	-0.894	-0.929	33.507	-8.829	-8.829	0.000	0.000	0.000	0.000
301	A	327	GLY	0	0.018	0.033	33.175	0.053	0.053	0.000	0.000	0.000	0.000
302	A	328	THR	0	-0.091	-0.068	33.591	0.358	0.358	0.000	0.000	0.000	0.000
303	A	329	PRO	0	0.016	0.009	32.553	-0.309	-0.309	0.000	0.000	0.000	0.000
304	A	330	PRO	0	-0.010	0.027	29.275	0.160	0.160	0.000	0.000	0.000	0.000
305	A	331	GLY	0	0.030	0.014	32.293	0.254	0.254	0.000	0.000	0.000	0.000
306	A	332	PRO	0	0.008	0.000	32.477	-0.310	-0.310	0.000	0.000	0.000	0.000
307	A	333	PRO	0	-0.001	0.007	29.150	-0.072	-0.072	0.000	0.000	0.000	0.000
308	A	334	ILE	0	0.052	0.030	28.922	0.407	0.407	0.000	0.000	0.000	0.000
309	A	335	ALA	0	0.008	-0.014	31.522	-0.128	-0.128	0.000	0.000	0.000	0.000
310	A	336	ALA	0	-0.009	0.005	29.769	0.110	0.110	0.000	0.000	0.000	0.000
311	A	337	GLU	-1	-0.808	-0.883	26.144	-12.547	-12.547	0.000	0.000	0.000	0.000
312	A	338	VAL	0	-0.011	0.013	28.014	-0.194	-0.194	0.000	0.000	0.000	0.000
313	A	339	VAL	0	-0.036	0.001	27.317	-0.186	-0.186	0.000	0.000	0.000	0.000
314	A	340	PRO	0	0.006	0.002	29.630	0.336	0.336	0.000	0.000	0.000	0.000
315	A	341	ALA	0	0.050	0.019	32.584	-0.045	-0.045	0.000	0.000	0.000	0.000
316	A	342	GLN	0	-0.036	-0.021	33.413	0.089	0.089	0.000	0.000	0.000	0.000
317	A	343	ASN	0	-0.055	-0.037	28.659	0.258	0.258	0.000	0.000	0.000	0.000
318	A	344	TRP	0	0.022	-0.008	29.509	-0.146	-0.146	0.000	0.000	0.000	0.000
319	A	345	VAL	0	-0.040	-0.001	31.627	0.128	0.128	0.000	0.000	0.000	0.000
320	A	346	PRO	0	-0.017	-0.012	33.885	0.140	0.140	0.000	0.000	0.000	0.000
321	A	347	THR	0	0.006	0.008	37.348	0.125	0.125	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:LYS)