FMO DATABASE

FMODB ID: VRNZ1

Calculation Name: 2CWC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CWC

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SMG9

Base Structure: X-ray

Registration Date: 2023-03-13

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	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4011245.89855
FMO2-HF: Nuclear repulsion	3903111.221115
FMO2-HF: Total energy	-108134.677435
FMO2-MP2: Total energy	-108452.368801

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:5:LYS)

Summations of interaction energy for fragment #1(A:5: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.
-28.852	-25.37	4.765	-3.824	-4.425	-0.009

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.972 / q_NPA : 0.970

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	7	ARG	1	1.041	1.016	3.488	23.242	25.024	0.003	-0.721	-1.065	0.000
4	A	8	GLN	0	0.037	0.016	1.811	6.047	6.380	4.702	-2.650	-2.386	-0.008
5	A	9	ASP	-1	-0.814	-0.910	2.940	-48.917	-47.670	0.061	-0.441	-0.867	-0.001
6	A	10	ARG	1	0.892	0.970	4.650	28.199	28.319	-0.001	-0.012	-0.107	0.000
7	A	11	ARG	1	0.841	0.900	7.653	25.912	25.912	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.019	-0.004	6.268	1.921	1.921	0.000	0.000	0.000	0.000
9	A	13	GLY	0	0.047	0.026	8.463	1.693	1.693	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.032	-0.001	10.005	2.025	2.025	0.000	0.000	0.000	0.000
11	A	15	PHE	0	-0.003	-0.009	12.493	1.496	1.496	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.022	-0.004	9.902	1.043	1.043	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.023	0.016	13.167	0.996	0.996	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.061	-0.012	14.642	1.078	1.078	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.057	0.030	16.671	0.853	0.853	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.050	-0.028	14.276	0.637	0.637	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.024	-0.025	17.585	0.702	0.702	0.000	0.000	0.000	0.000
18	A	22	ASP	-1	-0.724	-0.834	20.110	-12.361	-12.361	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.014	-0.013	20.577	0.609	0.609	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.055	-0.044	19.344	0.509	0.509	0.000	0.000	0.000	0.000
21	A	25	GLY	0	0.013	-0.003	23.053	0.553	0.553	0.000	0.000	0.000	0.000
22	A	26	ALA	0	0.046	0.026	25.500	0.547	0.547	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.048	-0.034	24.195	-0.112	-0.112	0.000	0.000	0.000	0.000
24	A	28	VAL	0	-0.053	-0.036	28.326	0.381	0.381	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.889	-0.934	30.260	-9.816	-9.816	0.000	0.000	0.000	0.000
26	A	30	GLY	0	-0.054	-0.032	31.629	0.262	0.262	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.074	-0.027	33.175	0.367	0.367	0.000	0.000	0.000	0.000
28	A	32	PRO	0	0.014	0.007	34.820	-0.192	-0.192	0.000	0.000	0.000	0.000
29	A	33	LYS	1	1.021	1.029	32.583	9.402	9.402	0.000	0.000	0.000	0.000
30	A	34	GLY	0	-0.032	-0.013	34.552	0.247	0.247	0.000	0.000	0.000	0.000
31	A	35	THR	0	-0.080	-0.047	36.339	0.212	0.212	0.000	0.000	0.000	0.000
32	A	36	PHE	0	-0.044	-0.018	30.386	0.143	0.143	0.000	0.000	0.000	0.000
33	A	37	PRO	0	-0.034	-0.023	32.453	-0.105	-0.105	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.820	-0.898	27.139	-11.941	-11.941	0.000	0.000	0.000	0.000
35	A	39	VAL	0	-0.012	-0.001	25.043	-0.166	-0.166	0.000	0.000	0.000	0.000
36	A	40	ARG	1	0.838	0.897	23.503	12.342	12.342	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.794	-0.881	20.441	-16.176	-16.176	0.000	0.000	0.000	0.000
38	A	42	MET	0	0.036	0.046	18.051	0.671	0.671	0.000	0.000	0.000	0.000
39	A	43	LYS	1	0.864	0.923	21.971	12.382	12.382	0.000	0.000	0.000	0.000
40	A	44	GLY	0	0.033	0.038	25.053	0.304	0.304	0.000	0.000	0.000	0.000
41	A	45	GLY	0	-0.063	-0.034	26.495	0.173	0.173	0.000	0.000	0.000	0.000
42	A	46	GLY	0	0.092	0.049	30.164	-0.139	-0.139	0.000	0.000	0.000	0.000
43	A	47	PRO	0	-0.045	-0.026	31.810	0.203	0.203	0.000	0.000	0.000	0.000
44	A	48	HIS	0	0.037	0.019	31.630	0.351	0.351	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.849	0.927	32.120	9.000	9.000	0.000	0.000	0.000	0.000
46	A	50	LEU	0	0.061	0.047	26.622	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	51	PRO	0	0.005	0.010	25.426	0.016	0.016	0.000	0.000	0.000	0.000
48	A	52	PRO	0	-0.025	-0.032	22.928	-0.244	-0.244	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.031	0.016	20.281	-0.244	-0.244	0.000	0.000	0.000	0.000
50	A	54	PHE	0	-0.031	-0.023	20.607	-0.527	-0.527	0.000	0.000	0.000	0.000
51	A	55	TRP	0	-0.047	-0.026	19.221	0.334	0.334	0.000	0.000	0.000	0.000
52	A	56	THR	0	0.026	0.015	23.757	0.419	0.419	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.891	-0.960	25.556	-10.930	-10.930	0.000	0.000	0.000	0.000
54	A	58	ASP	-1	-0.874	-0.938	26.142	-11.168	-11.168	0.000	0.000	0.000	0.000
55	A	59	THR	0	-0.028	-0.052	20.256	-0.570	-0.570	0.000	0.000	0.000	0.000
56	A	60	SER	0	0.001	0.000	22.317	-0.621	-0.621	0.000	0.000	0.000	0.000
57	A	61	GLN	0	-0.027	-0.008	24.463	-0.089	-0.089	0.000	0.000	0.000	0.000
58	A	62	ALA	0	-0.002	0.005	20.610	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	63	LEU	0	0.002	-0.003	18.454	-0.462	-0.462	0.000	0.000	0.000	0.000
60	A	64	CYS	0	-0.001	0.003	21.285	0.113	0.113	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.044	-0.017	21.969	0.185	0.185	0.000	0.000	0.000	0.000
62	A	66	ALA	0	0.010	-0.007	18.136	0.001	0.001	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.932	-0.970	19.960	-13.577	-13.577	0.000	0.000	0.000	0.000
64	A	68	SER	0	-0.109	-0.072	21.746	0.303	0.303	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.051	-0.027	19.668	0.248	0.248	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.012	-0.015	15.859	0.074	0.074	0.000	0.000	0.000	0.000
67	A	71	GLN	0	-0.044	-0.003	19.955	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	72	ARG	1	0.811	0.901	23.434	10.490	10.490	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.033	0.037	22.658	0.388	0.388	0.000	0.000	0.000	0.000
70	A	74	PHE	0	-0.031	-0.030	23.724	0.065	0.065	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.823	-0.924	25.505	-9.277	-9.277	0.000	0.000	0.000	0.000
72	A	76	PRO	0	-0.014	-0.024	28.612	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.970	0.997	30.325	8.313	8.313	0.000	0.000	0.000	0.000
74	A	78	ASP	-1	-0.720	-0.813	27.739	-10.694	-10.694	0.000	0.000	0.000	0.000
75	A	79	GLN	0	-0.038	-0.025	26.006	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	80	MET	0	0.009	0.020	28.834	-0.186	-0.186	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.844	-0.881	32.157	-8.818	-8.818	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.784	0.875	26.364	11.611	11.611	0.000	0.000	0.000	0.000
79	A	83	TYR	0	0.007	0.008	26.692	-0.123	-0.123	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.013	-0.004	31.094	0.118	0.118	0.000	0.000	0.000	0.000
81	A	85	ARG	1	0.912	0.955	29.552	10.212	10.212	0.000	0.000	0.000	0.000
82	A	86	TRP	0	0.067	0.029	27.198	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	87	TYR	0	-0.059	-0.034	31.681	0.130	0.130	0.000	0.000	0.000	0.000
84	A	88	ARG	1	0.816	0.891	34.282	8.102	8.102	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.973	-0.964	31.980	-9.616	-9.616	0.000	0.000	0.000	0.000
86	A	90	GLY	0	0.030	0.030	34.519	-0.137	-0.137	0.000	0.000	0.000	0.000
87	A	91	TYR	0	-0.072	-0.037	35.170	0.316	0.316	0.000	0.000	0.000	0.000
88	A	104	ALA	0	-0.006	-0.007	37.243	0.029	0.029	0.000	0.000	0.000	0.000
89	A	105	THR	0	0.124	0.038	32.690	0.134	0.134	0.000	0.000	0.000	0.000
90	A	106	ARG	1	1.034	1.027	35.953	7.764	7.764	0.000	0.000	0.000	0.000
91	A	107	ARG	1	0.914	0.968	38.007	7.642	7.642	0.000	0.000	0.000	0.000
92	A	108	ALA	0	0.026	0.022	36.340	0.144	0.144	0.000	0.000	0.000	0.000
93	A	109	LEU	0	0.018	-0.003	33.548	0.059	0.059	0.000	0.000	0.000	0.000
94	A	110	GLU	-1	-0.809	-0.917	37.572	-7.586	-7.586	0.000	0.000	0.000	0.000
95	A	111	ARG	1	0.786	0.898	40.353	7.741	7.741	0.000	0.000	0.000	0.000
96	A	112	TYR	0	-0.064	-0.063	35.858	0.181	0.181	0.000	0.000	0.000	0.000
97	A	113	ALA	0	-0.019	-0.011	39.488	0.086	0.086	0.000	0.000	0.000	0.000
98	A	114	ALA	0	-0.038	-0.010	41.033	0.130	0.130	0.000	0.000	0.000	0.000
99	A	115	THR	0	-0.059	-0.039	42.374	0.108	0.108	0.000	0.000	0.000	0.000
100	A	116	GLY	0	0.003	0.017	40.212	0.087	0.087	0.000	0.000	0.000	0.000
101	A	117	ASP	-1	-0.912	-0.968	38.812	-7.971	-7.971	0.000	0.000	0.000	0.000
102	A	118	PRO	0	-0.040	-0.022	33.870	-0.095	-0.095	0.000	0.000	0.000	0.000
103	A	119	TYR	0	-0.035	-0.017	31.740	-0.388	-0.388	0.000	0.000	0.000	0.000
104	A	120	ALA	0	0.059	0.045	35.914	0.208	0.208	0.000	0.000	0.000	0.000
105	A	121	GLY	0	0.028	0.037	36.470	0.110	0.110	0.000	0.000	0.000	0.000
106	A	122	ASP	-1	-0.842	-0.942	37.342	-7.572	-7.572	0.000	0.000	0.000	0.000
107	A	123	GLU	-1	-0.914	-0.974	39.334	-7.245	-7.245	0.000	0.000	0.000	0.000
108	A	124	ALA	0	-0.038	-0.003	41.182	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	125	GLY	0	-0.032	-0.015	37.651	-0.088	-0.088	0.000	0.000	0.000	0.000
110	A	126	ALA	0	0.011	-0.015	36.238	-0.165	-0.165	0.000	0.000	0.000	0.000
111	A	127	GLY	0	-0.020	-0.015	34.551	-0.106	-0.106	0.000	0.000	0.000	0.000
112	A	128	ASN	0	-0.007	-0.008	29.255	-0.043	-0.043	0.000	0.000	0.000	0.000
113	A	129	GLY	0	0.060	0.034	28.732	-0.337	-0.337	0.000	0.000	0.000	0.000
114	A	130	PRO	0	-0.024	-0.027	27.945	-0.380	-0.380	0.000	0.000	0.000	0.000
115	A	131	LEU	0	-0.011	-0.012	25.479	-0.380	-0.380	0.000	0.000	0.000	0.000
116	A	132	MET	0	0.025	0.045	23.648	-0.965	-0.965	0.000	0.000	0.000	0.000
117	A	133	ARG	1	0.864	0.933	22.232	10.418	10.418	0.000	0.000	0.000	0.000
118	A	134	LEU	0	-0.001	0.008	20.765	0.044	0.044	0.000	0.000	0.000	0.000
119	A	135	ALA	0	0.026	0.003	16.193	-0.145	-0.145	0.000	0.000	0.000	0.000
120	A	136	PRO	0	-0.014	-0.003	16.569	-0.550	-0.550	0.000	0.000	0.000	0.000
121	A	137	LEU	0	0.029	0.026	17.418	-0.115	-0.115	0.000	0.000	0.000	0.000
122	A	138	VAL	0	-0.027	-0.018	15.992	0.088	0.088	0.000	0.000	0.000	0.000
123	A	139	LEU	0	-0.047	-0.028	11.894	-0.468	-0.468	0.000	0.000	0.000	0.000
124	A	140	ALA	0	0.011	0.014	13.797	-0.394	-0.394	0.000	0.000	0.000	0.000
125	A	141	TYR	0	-0.018	-0.026	16.196	0.486	0.486	0.000	0.000	0.000	0.000
126	A	142	GLU	-1	-0.795	-0.851	12.546	-17.684	-17.684	0.000	0.000	0.000	0.000
127	A	143	ASN	0	-0.036	-0.044	13.594	0.423	0.423	0.000	0.000	0.000	0.000
128	A	144	HIS	0	-0.001	0.023	17.682	0.423	0.423	0.000	0.000	0.000	0.000
129	A	145	PRO	0	0.010	0.001	21.112	-0.101	-0.101	0.000	0.000	0.000	0.000
130	A	146	ASP	-1	-0.883	-0.942	23.948	-9.704	-9.704	0.000	0.000	0.000	0.000
131	A	147	LEU	0	-0.011	-0.004	19.639	0.154	0.154	0.000	0.000	0.000	0.000
132	A	148	LEU	0	0.034	0.004	23.449	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	149	SER	0	0.025	0.023	26.006	0.228	0.228	0.000	0.000	0.000	0.000
134	A	150	LEU	0	-0.031	-0.021	23.413	0.243	0.243	0.000	0.000	0.000	0.000
135	A	151	ALA	0	0.042	0.008	24.264	0.020	0.020	0.000	0.000	0.000	0.000
136	A	152	ARG	1	0.876	0.930	25.814	9.181	9.181	0.000	0.000	0.000	0.000
137	A	153	ARG	1	0.866	0.919	29.144	9.890	9.890	0.000	0.000	0.000	0.000
138	A	154	ALA	0	0.071	0.029	26.124	0.187	0.187	0.000	0.000	0.000	0.000
139	A	155	ALA	0	0.008	0.021	28.092	0.066	0.066	0.000	0.000	0.000	0.000
140	A	156	ARG	1	0.951	0.969	29.829	8.756	8.756	0.000	0.000	0.000	0.000
141	A	157	THR	0	-0.087	-0.037	30.168	0.269	0.269	0.000	0.000	0.000	0.000
142	A	158	THR	0	-0.008	-0.029	31.897	0.060	0.060	0.000	0.000	0.000	0.000
143	A	159	HIS	0	-0.031	0.010	32.699	0.155	0.155	0.000	0.000	0.000	0.000
144	A	160	GLY	0	0.044	0.013	34.502	-0.116	-0.116	0.000	0.000	0.000	0.000
145	A	161	ALA	0	-0.015	0.027	37.060	0.133	0.133	0.000	0.000	0.000	0.000
146	A	162	ARG	1	0.853	0.921	35.904	7.621	7.621	0.000	0.000	0.000	0.000
147	A	163	GLU	-1	-0.792	-0.885	35.130	-8.316	-8.316	0.000	0.000	0.000	0.000
148	A	164	ALA	0	0.035	0.019	32.679	-0.286	-0.286	0.000	0.000	0.000	0.000
149	A	165	LEU	0	-0.076	-0.029	31.075	-0.392	-0.392	0.000	0.000	0.000	0.000
150	A	166	GLU	-1	-0.737	-0.859	30.416	-8.803	-8.803	0.000	0.000	0.000	0.000
151	A	167	ALA	0	0.013	0.011	29.541	-0.278	-0.278	0.000	0.000	0.000	0.000
152	A	168	THR	0	-0.018	-0.023	26.014	-0.514	-0.514	0.000	0.000	0.000	0.000
153	A	169	GLU	-1	-0.857	-0.910	25.491	-10.057	-10.057	0.000	0.000	0.000	0.000
154	A	170	VAL	0	0.018	0.011	25.461	-0.362	-0.362	0.000	0.000	0.000	0.000
155	A	171	LEU	0	0.021	0.013	21.398	-0.391	-0.391	0.000	0.000	0.000	0.000
156	A	172	ALA	0	0.012	0.000	21.347	-0.711	-0.711	0.000	0.000	0.000	0.000
157	A	173	TRP	0	-0.035	-0.010	20.482	-0.622	-0.622	0.000	0.000	0.000	0.000
158	A	174	LEU	0	0.011	0.002	20.537	-0.491	-0.491	0.000	0.000	0.000	0.000
159	A	175	LEU	0	-0.006	0.001	16.950	-0.798	-0.798	0.000	0.000	0.000	0.000
160	A	176	ARG	1	0.863	0.944	15.943	12.043	12.043	0.000	0.000	0.000	0.000
161	A	177	GLU	-1	-0.838	-0.937	15.756	-14.315	-14.315	0.000	0.000	0.000	0.000
162	A	178	ALA	0	-0.008	0.003	15.144	-0.544	-0.544	0.000	0.000	0.000	0.000
163	A	179	LEU	0	-0.048	-0.027	10.904	-1.511	-1.511	0.000	0.000	0.000	0.000
164	A	180	ARG	1	0.786	0.882	11.053	13.794	13.794	0.000	0.000	0.000	0.000
165	A	181	GLY	0	-0.028	-0.003	12.990	0.187	0.187	0.000	0.000	0.000	0.000
166	A	182	ALA	0	-0.020	0.008	13.480	0.512	0.512	0.000	0.000	0.000	0.000
167	A	183	PRO	0	0.017	0.012	17.021	-0.650	-0.650	0.000	0.000	0.000	0.000
168	A	184	LYS	1	0.933	0.965	18.847	15.380	15.380	0.000	0.000	0.000	0.000
169	A	185	GLU	-1	-0.896	-0.961	20.319	-13.034	-13.034	0.000	0.000	0.000	0.000
170	A	186	ALA	0	0.011	0.000	21.469	0.511	0.511	0.000	0.000	0.000	0.000
171	A	187	LEU	0	-0.049	-0.020	17.685	0.357	0.357	0.000	0.000	0.000	0.000
172	A	188	LEU	0	-0.007	-0.015	22.346	0.396	0.396	0.000	0.000	0.000	0.000
173	A	189	ALA	0	-0.011	0.012	25.273	0.477	0.477	0.000	0.000	0.000	0.000
174	A	190	LEU	0	-0.012	-0.005	25.689	0.462	0.462	0.000	0.000	0.000	0.000
175	A	191	GLU	-1	-0.915	-0.961	27.144	-9.853	-9.853	0.000	0.000	0.000	0.000
176	A	192	PRO	0	-0.029	-0.010	25.856	0.357	0.357	0.000	0.000	0.000	0.000
177	A	193	PHE	0	0.017	-0.001	26.031	0.218	0.218	0.000	0.000	0.000	0.000
178	A	194	ARG	1	0.874	0.946	31.033	9.704	9.704	0.000	0.000	0.000	0.000
179	A	195	GLY	0	0.002	0.006	33.477	0.091	0.091	0.000	0.000	0.000	0.000
180	A	196	ALA	0	-0.018	0.002	33.553	0.196	0.196	0.000	0.000	0.000	0.000
181	A	197	ASP	-1	-0.910	-0.975	35.667	-7.506	-7.506	0.000	0.000	0.000	0.000
182	A	198	LEU	0	-0.030	-0.003	32.617	-0.086	-0.086	0.000	0.000	0.000	0.000
183	A	199	HIS	0	0.053	0.005	36.768	0.163	0.163	0.000	0.000	0.000	0.000
184	A	200	PRO	0	0.013	-0.013	37.707	-0.158	-0.158	0.000	0.000	0.000	0.000
185	A	201	ALA	0	-0.030	-0.009	37.615	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	202	LEU	0	0.038	0.021	30.947	-0.162	-0.162	0.000	0.000	0.000	0.000
187	A	203	ARG	1	0.882	0.958	33.900	7.603	7.603	0.000	0.000	0.000	0.000
188	A	204	ARG	1	0.995	0.985	35.615	7.613	7.613	0.000	0.000	0.000	0.000
189	A	205	VAL	0	-0.026	0.007	30.388	-0.076	-0.076	0.000	0.000	0.000	0.000
190	A	206	VAL	0	0.017	-0.008	30.312	-0.203	-0.203	0.000	0.000	0.000	0.000
191	A	207	GLU	-1	-1.014	-1.005	31.864	-8.224	-8.224	0.000	0.000	0.000	0.000
192	A	208	GLY	0	-0.010	0.000	32.198	0.153	0.153	0.000	0.000	0.000	0.000
193	A	209	GLY	0	-0.024	-0.015	33.242	0.036	0.036	0.000	0.000	0.000	0.000
194	A	210	PHE	0	-0.012	-0.010	27.908	0.025	0.025	0.000	0.000	0.000	0.000
195	A	211	TRP	0	-0.019	-0.011	27.468	-0.436	-0.436	0.000	0.000	0.000	0.000
196	A	212	GLU	-1	-0.899	-0.938	31.607	-8.857	-8.857	0.000	0.000	0.000	0.000
197	A	213	ALA	0	-0.053	-0.025	31.764	-0.233	-0.233	0.000	0.000	0.000	0.000
198	A	214	PRO	0	-0.005	0.004	30.746	0.285	0.285	0.000	0.000	0.000	0.000
199	A	215	GLU	-1	-0.890	-0.972	33.825	-8.474	-8.474	0.000	0.000	0.000	0.000
200	A	216	GLU	-1	-1.006	-1.003	34.033	-8.810	-8.810	0.000	0.000	0.000	0.000
201	A	217	GLY	0	0.035	0.034	31.133	-0.155	-0.155	0.000	0.000	0.000	0.000
202	A	218	PRO	0	0.010	0.012	31.417	0.139	0.139	0.000	0.000	0.000	0.000
203	A	219	GLY	0	0.112	0.050	31.867	-0.312	-0.312	0.000	0.000	0.000	0.000
204	A	220	TYR	0	-0.142	-0.104	33.687	-0.041	-0.041	0.000	0.000	0.000	0.000
205	A	221	ALA	0	0.058	0.024	31.357	-0.201	-0.201	0.000	0.000	0.000	0.000
206	A	222	PRO	0	-0.009	-0.012	30.762	-0.315	-0.315	0.000	0.000	0.000	0.000
207	A	223	GLY	0	0.032	0.018	31.580	-0.150	-0.150	0.000	0.000	0.000	0.000
208	A	224	THR	0	0.028	0.012	27.391	-0.107	-0.107	0.000	0.000	0.000	0.000
209	A	225	LEU	0	-0.014	-0.004	25.439	-0.396	-0.396	0.000	0.000	0.000	0.000
210	A	226	ALA	0	-0.005	-0.012	27.041	-0.347	-0.347	0.000	0.000	0.000	0.000
211	A	227	ALA	0	0.043	0.025	28.637	-0.141	-0.141	0.000	0.000	0.000	0.000
212	A	228	ALA	0	0.019	0.010	23.328	-0.303	-0.303	0.000	0.000	0.000	0.000
213	A	229	LEU	0	-0.008	-0.019	23.583	-0.532	-0.532	0.000	0.000	0.000	0.000
214	A	230	TRP	0	0.007	0.025	25.198	-0.358	-0.358	0.000	0.000	0.000	0.000
215	A	231	ALA	0	0.006	0.006	23.388	-0.110	-0.110	0.000	0.000	0.000	0.000
216	A	232	PHE	0	-0.030	-0.018	17.328	-0.513	-0.513	0.000	0.000	0.000	0.000
217	A	233	ALA	0	-0.046	-0.025	21.895	-0.357	-0.357	0.000	0.000	0.000	0.000
218	A	234	ARG	1	0.815	0.906	24.478	10.718	10.718	0.000	0.000	0.000	0.000
219	A	235	GLY	0	0.026	0.023	21.487	0.057	0.057	0.000	0.000	0.000	0.000
220	A	236	ARG	1	0.767	0.839	20.451	12.975	12.975	0.000	0.000	0.000	0.000
221	A	237	ASP	-1	-0.864	-0.924	15.654	-18.045	-18.045	0.000	0.000	0.000	0.000
222	A	238	PHE	0	0.012	0.000	13.721	0.740	0.740	0.000	0.000	0.000	0.000
223	A	239	GLU	-1	-0.799	-0.897	15.802	-16.474	-16.474	0.000	0.000	0.000	0.000
224	A	240	GLU	-1	-0.794	-0.866	17.728	-12.693	-12.693	0.000	0.000	0.000	0.000
225	A	241	GLY	0	0.059	0.011	19.759	0.774	0.774	0.000	0.000	0.000	0.000
226	A	242	MET	0	-0.036	0.022	18.074	0.813	0.813	0.000	0.000	0.000	0.000
227	A	243	ARG	1	0.817	0.915	20.552	15.529	15.529	0.000	0.000	0.000	0.000
228	A	244	LEU	0	-0.019	0.007	23.402	0.658	0.658	0.000	0.000	0.000	0.000
229	A	245	ALA	0	0.015	0.003	23.216	0.498	0.498	0.000	0.000	0.000	0.000
230	A	246	VAL	0	0.042	0.014	23.341	0.450	0.450	0.000	0.000	0.000	0.000
231	A	247	ASN	0	-0.036	-0.024	26.089	0.837	0.837	0.000	0.000	0.000	0.000
232	A	248	LEU	0	-0.055	-0.015	28.501	0.436	0.436	0.000	0.000	0.000	0.000
233	A	249	GLY	0	0.032	0.012	30.135	0.394	0.394	0.000	0.000	0.000	0.000
234	A	250	GLY	0	-0.021	-0.010	31.254	-0.152	-0.152	0.000	0.000	0.000	0.000
235	A	251	ASP	-1	-0.802	-0.889	30.048	-10.463	-10.463	0.000	0.000	0.000	0.000
236	A	252	ALA	0	0.013	-0.016	27.543	-0.357	-0.357	0.000	0.000	0.000	0.000
237	A	253	ASP	-1	-0.827	-0.897	25.502	-11.742	-11.742	0.000	0.000	0.000	0.000
238	A	254	THR	0	0.044	-0.002	24.522	-0.781	-0.781	0.000	0.000	0.000	0.000
239	A	255	VAL	0	-0.072	-0.034	24.920	-0.436	-0.436	0.000	0.000	0.000	0.000
240	A	256	GLY	0	0.031	0.011	22.764	-0.489	-0.489	0.000	0.000	0.000	0.000
241	A	257	ALA	0	0.025	0.018	20.544	-0.967	-0.967	0.000	0.000	0.000	0.000
242	A	258	VAL	0	-0.046	-0.027	20.234	-0.732	-0.732	0.000	0.000	0.000	0.000
243	A	259	TYR	0	-0.033	-0.019	18.065	-0.471	-0.471	0.000	0.000	0.000	0.000
244	A	260	GLY	0	0.004	-0.006	17.150	-0.798	-0.798	0.000	0.000	0.000	0.000
245	A	261	GLN	0	-0.021	-0.008	15.707	-1.473	-1.473	0.000	0.000	0.000	0.000
246	A	262	LEU	0	0.015	0.003	15.576	-0.989	-0.989	0.000	0.000	0.000	0.000
247	A	263	ALA	0	0.007	0.000	15.755	-0.771	-0.771	0.000	0.000	0.000	0.000
248	A	264	GLY	0	0.020	0.005	12.444	-1.292	-1.292	0.000	0.000	0.000	0.000
249	A	265	ALA	0	-0.036	-0.016	11.021	-2.347	-2.347	0.000	0.000	0.000	0.000
250	A	266	TYR	0	-0.033	-0.016	11.424	-0.934	-0.934	0.000	0.000	0.000	0.000
251	A	267	TYR	0	-0.026	-0.018	11.783	-0.217	-0.217	0.000	0.000	0.000	0.000
252	A	268	GLY	0	0.023	0.030	7.849	-1.968	-1.968	0.000	0.000	0.000	0.000
253	A	269	LEU	0	0.014	-0.012	5.164	1.240	1.240	0.000	0.000	0.000	0.000
254	A	270	GLY	0	-0.088	-0.046	5.506	0.860	0.860	0.000	0.000	0.000	0.000
255	A	271	ALA	0	-0.024	-0.004	6.108	2.412	2.412	0.000	0.000	0.000	0.000
256	A	272	ILE	0	-0.026	0.002	9.396	3.318	3.318	0.000	0.000	0.000	0.000
257	A	273	PRO	0	0.017	0.011	10.620	-1.784	-1.784	0.000	0.000	0.000	0.000
258	A	274	GLY	0	0.040	0.007	10.602	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	275	ARG	1	0.679	0.782	11.385	17.539	17.539	0.000	0.000	0.000	0.000
260	A	276	TRP	0	0.016	0.009	14.508	0.591	0.591	0.000	0.000	0.000	0.000
261	A	277	LEU	0	0.043	0.022	8.916	0.539	0.539	0.000	0.000	0.000	0.000
262	A	278	ARG	1	0.880	0.929	10.971	24.183	24.183	0.000	0.000	0.000	0.000
263	A	279	ALA	0	-0.018	0.000	13.962	0.789	0.789	0.000	0.000	0.000	0.000
264	A	280	LEU	0	-0.038	-0.001	14.448	0.885	0.885	0.000	0.000	0.000	0.000
265	A	281	HIS	0	0.029	0.023	16.824	-0.973	-0.973	0.000	0.000	0.000	0.000
266	A	282	LEU	0	0.039	0.016	17.729	-0.192	-0.192	0.000	0.000	0.000	0.000
267	A	283	ARG	1	0.927	0.982	8.218	29.079	29.079	0.000	0.000	0.000	0.000
268	A	284	GLU	-1	-0.847	-0.938	11.900	-23.990	-23.990	0.000	0.000	0.000	0.000
269	A	285	GLU	-1	-0.872	-0.944	12.844	-18.669	-18.669	0.000	0.000	0.000	0.000
270	A	286	MET	0	-0.030	-0.014	13.919	0.061	0.061	0.000	0.000	0.000	0.000
271	A	287	GLU	-1	-0.939	-0.984	7.910	-35.487	-35.487	0.000	0.000	0.000	0.000
272	A	288	ALA	0	-0.020	-0.007	10.322	-1.084	-1.084	0.000	0.000	0.000	0.000
273	A	289	LEU	0	0.025	0.011	12.293	0.314	0.314	0.000	0.000	0.000	0.000
274	A	290	ALA	0	0.013	0.014	10.452	0.501	0.501	0.000	0.000	0.000	0.000
275	A	291	LEU	0	-0.031	-0.019	6.506	0.122	0.122	0.000	0.000	0.000	0.000
276	A	292	ALA	0	-0.002	-0.002	9.588	0.705	0.705	0.000	0.000	0.000	0.000
277	A	293	LEU	0	0.002	0.000	12.855	0.972	0.972	0.000	0.000	0.000	0.000
278	A	294	TYR	0	0.030	0.005	5.660	-0.793	-0.793	0.000	0.000	0.000	0.000
279	A	295	ARG	1	0.855	0.916	5.919	26.925	26.925	0.000	0.000	0.000	0.000
280	A	296	MET	0	-0.002	0.015	11.591	0.780	0.780	0.000	0.000	0.000	0.000
281	A	297	SER	0	-0.059	-0.023	12.091	0.711	0.711	0.000	0.000	0.000	0.000
282	A	298	MET	0	-0.130	-0.064	7.719	-0.028	-0.028	0.000	0.000	0.000	0.000
283	A	299	ALA	0	-0.017	0.012	13.011	0.387	0.387	0.000	0.000	0.000	0.000
284	A	300	SER	0	-0.011	-0.003	16.007	0.521	0.521	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)