FMO DATABASE

FMODB ID: GNR71

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4018923.589719
FMO2-HF: Nuclear repulsion	3910787.700734
FMO2-HF: Total energy	-108135.888985
FMO2-MP2: Total energy	-108453.430684

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.
-105.278	-101.482	17.01	-10.945	-9.858	-0.113

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 : 0.886 / q_NPA : 0.921

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	1.048	1.028	3.904	21.258	22.896	-0.008	-0.724	-0.905	0.000
4	A	8	GLN	0	0.051	0.034	2.312	5.898	7.915	1.302	-1.268	-2.051	-0.006
5	A	9	ASP	-1	-0.799	-0.885	1.685	-127.268	-127.749	15.719	-8.863	-6.374	-0.107
6	A	10	ARG	1	0.856	0.936	4.320	31.866	32.090	0.000	-0.035	-0.189	0.000
7	A	11	ARG	1	0.807	0.888	7.643	27.410	27.410	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.013	-0.012	5.149	2.063	2.063	0.000	0.000	0.000	0.000
9	A	13	GLY	0	0.047	0.023	7.557	2.151	2.151	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.038	-0.011	8.730	2.846	2.846	0.000	0.000	0.000	0.000
11	A	15	PHE	0	-0.008	-0.013	11.454	2.113	2.113	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.015	0.003	9.188	1.369	1.369	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.010	0.000	11.964	1.371	1.371	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.050	-0.005	13.403	1.319	1.319	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.068	0.036	15.807	0.924	0.924	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.039	-0.032	12.698	0.739	0.739	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.026	-0.013	16.090	0.754	0.754	0.000	0.000	0.000	0.000
18	A	22	ASP	-1	-0.746	-0.822	18.692	-13.195	-13.195	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.001	0.005	18.989	0.705	0.705	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.057	-0.043	17.327	0.606	0.606	0.000	0.000	0.000	0.000
21	A	25	GLY	0	0.033	0.007	21.297	0.580	0.580	0.000	0.000	0.000	0.000
22	A	26	ALA	0	0.045	0.016	24.166	0.599	0.599	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.036	-0.011	22.833	0.378	0.378	0.000	0.000	0.000	0.000
24	A	28	VAL	0	-0.032	-0.024	26.868	0.418	0.418	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.836	-0.894	29.080	-10.266	-10.266	0.000	0.000	0.000	0.000
26	A	30	GLY	0	-0.043	-0.024	30.399	0.313	0.313	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.053	-0.017	32.051	0.381	0.381	0.000	0.000	0.000	0.000
28	A	32	PRO	0	0.014	0.002	33.352	-0.236	-0.236	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.897	0.952	32.027	9.575	9.575	0.000	0.000	0.000	0.000
30	A	34	GLY	0	-0.024	-0.008	32.746	0.276	0.276	0.000	0.000	0.000	0.000
31	A	35	THR	0	-0.079	-0.051	34.374	0.233	0.233	0.000	0.000	0.000	0.000
32	A	36	PHE	0	-0.035	-0.014	29.044	0.153	0.153	0.000	0.000	0.000	0.000
33	A	37	PRO	0	-0.026	-0.024	31.059	-0.088	-0.088	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.800	-0.883	24.965	-12.908	-12.908	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.031	0.013	23.597	-0.198	-0.198	0.000	0.000	0.000	0.000
36	A	40	ARG	1	0.796	0.889	22.174	13.035	13.035	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.747	-0.845	18.917	-17.678	-17.678	0.000	0.000	0.000	0.000
38	A	42	MET	0	0.027	0.044	16.449	0.821	0.821	0.000	0.000	0.000	0.000
39	A	43	LYS	1	0.837	0.899	20.433	13.333	13.333	0.000	0.000	0.000	0.000
40	A	44	GLY	0	0.042	0.037	23.886	0.320	0.320	0.000	0.000	0.000	0.000
41	A	45	GLY	0	-0.052	-0.027	25.403	0.137	0.137	0.000	0.000	0.000	0.000
42	A	46	GLY	0	0.080	0.047	28.876	-0.107	-0.107	0.000	0.000	0.000	0.000
43	A	47	PRO	0	-0.054	-0.025	30.302	0.242	0.242	0.000	0.000	0.000	0.000
44	A	48	HIS	0	-0.044	-0.038	29.737	0.427	0.427	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.852	0.929	30.794	9.394	9.394	0.000	0.000	0.000	0.000
46	A	50	LEU	0	0.064	0.050	25.300	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	51	PRO	0	0.013	0.001	24.096	0.019	0.019	0.000	0.000	0.000	0.000
48	A	52	PRO	0	-0.024	-0.025	21.499	-0.278	-0.278	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.035	0.014	18.718	-0.218	-0.218	0.000	0.000	0.000	0.000
50	A	54	PHE	0	-0.038	-0.021	19.135	-0.591	-0.591	0.000	0.000	0.000	0.000
51	A	55	TRP	0	-0.040	-0.032	18.093	0.336	0.336	0.000	0.000	0.000	0.000
52	A	56	THR	0	0.018	-0.022	22.458	0.520	0.520	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.821	-0.914	24.609	-11.456	-11.456	0.000	0.000	0.000	0.000
54	A	58	ASP	-1	-0.901	-0.955	25.561	-11.530	-11.530	0.000	0.000	0.000	0.000
55	A	59	THR	0	-0.003	-0.029	19.474	-0.626	-0.626	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.007	-0.009	21.457	-0.515	-0.515	0.000	0.000	0.000	0.000
57	A	61	GLN	0	-0.042	-0.005	23.758	0.117	0.117	0.000	0.000	0.000	0.000
58	A	62	ALA	0	-0.001	0.000	19.647	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.001	-0.002	17.829	-0.499	-0.499	0.000	0.000	0.000	0.000
60	A	64	CYS	0	-0.025	-0.013	20.510	0.154	0.154	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.027	-0.016	21.968	0.250	0.250	0.000	0.000	0.000	0.000
62	A	66	ALA	0	0.017	0.000	17.609	-0.052	-0.052	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.874	-0.926	19.603	-13.033	-13.033	0.000	0.000	0.000	0.000
64	A	68	SER	0	-0.086	-0.068	21.774	0.274	0.274	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.056	-0.023	20.176	0.286	0.286	0.000	0.000	0.000	0.000
66	A	70	LEU	0	0.009	-0.008	16.348	0.091	0.091	0.000	0.000	0.000	0.000
67	A	71	GLN	0	-0.036	0.014	20.462	0.067	0.067	0.000	0.000	0.000	0.000
68	A	72	ARG	1	0.758	0.858	24.007	10.549	10.549	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.033	0.040	23.232	0.382	0.382	0.000	0.000	0.000	0.000
70	A	74	PHE	0	-0.017	-0.024	24.303	0.121	0.121	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.763	-0.883	25.854	-9.368	-9.368	0.000	0.000	0.000	0.000
72	A	76	PRO	0	-0.026	-0.032	29.074	-0.081	-0.081	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.848	0.934	30.775	8.511	8.511	0.000	0.000	0.000	0.000
74	A	78	ASP	-1	-0.732	-0.800	27.569	-11.184	-11.184	0.000	0.000	0.000	0.000
75	A	79	GLN	0	-0.018	-0.004	26.379	-0.121	-0.121	0.000	0.000	0.000	0.000
76	A	80	MET	0	-0.003	0.017	28.724	-0.157	-0.157	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.845	-0.914	31.845	-9.111	-9.111	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.721	0.820	25.598	11.962	11.962	0.000	0.000	0.000	0.000
79	A	83	TYR	0	-0.005	-0.009	25.825	-0.095	-0.095	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.033	-0.016	30.264	0.131	0.131	0.000	0.000	0.000	0.000
81	A	85	ARG	1	0.856	0.925	28.318	10.676	10.676	0.000	0.000	0.000	0.000
82	A	86	TRP	0	0.038	0.009	25.766	0.028	0.028	0.000	0.000	0.000	0.000
83	A	87	TYR	0	-0.116	-0.088	30.995	0.165	0.165	0.000	0.000	0.000	0.000
84	A	88	ARG	1	0.774	0.847	33.539	8.368	8.368	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.874	-0.922	31.205	-9.943	-9.943	0.000	0.000	0.000	0.000
86	A	90	GLY	0	0.009	0.022	33.446	-0.108	-0.108	0.000	0.000	0.000	0.000
87	A	91	TYR	0	-0.062	-0.029	34.201	0.340	0.340	0.000	0.000	0.000	0.000
88	A	104	ALA	0	-0.002	-0.006	35.768	0.054	0.054	0.000	0.000	0.000	0.000
89	A	105	THR	0	0.108	0.033	31.235	0.232	0.232	0.000	0.000	0.000	0.000
90	A	106	ARG	1	1.040	1.020	34.475	8.159	8.159	0.000	0.000	0.000	0.000
91	A	107	ARG	1	0.806	0.889	36.848	8.044	8.044	0.000	0.000	0.000	0.000
92	A	108	ALA	0	0.025	0.027	35.514	0.184	0.184	0.000	0.000	0.000	0.000
93	A	109	LEU	0	0.011	0.003	32.650	0.092	0.092	0.000	0.000	0.000	0.000
94	A	110	GLU	-1	-0.747	-0.828	36.749	-7.820	-7.820	0.000	0.000	0.000	0.000
95	A	111	ARG	1	0.785	0.871	39.768	8.017	8.017	0.000	0.000	0.000	0.000
96	A	112	TYR	0	-0.062	-0.040	35.684	0.222	0.222	0.000	0.000	0.000	0.000
97	A	113	ALA	0	0.005	-0.005	39.306	0.127	0.127	0.000	0.000	0.000	0.000
98	A	114	ALA	0	-0.034	-0.003	40.786	0.158	0.158	0.000	0.000	0.000	0.000
99	A	115	THR	0	-0.083	-0.059	42.560	0.148	0.148	0.000	0.000	0.000	0.000
100	A	116	GLY	0	0.015	0.019	40.372	0.077	0.077	0.000	0.000	0.000	0.000
101	A	117	ASP	-1	-0.841	-0.927	38.718	-8.291	-8.291	0.000	0.000	0.000	0.000
102	A	118	PRO	0	-0.034	-0.014	34.019	-0.056	-0.056	0.000	0.000	0.000	0.000
103	A	119	TYR	0	-0.045	-0.034	32.477	-0.448	-0.448	0.000	0.000	0.000	0.000
104	A	120	ALA	0	0.042	0.040	36.029	0.170	0.170	0.000	0.000	0.000	0.000
105	A	121	GLY	0	0.056	0.041	36.210	0.080	0.080	0.000	0.000	0.000	0.000
106	A	122	ASP	-1	-0.791	-0.869	36.970	-7.776	-7.776	0.000	0.000	0.000	0.000
107	A	123	GLU	-1	-0.883	-0.951	38.660	-7.581	-7.581	0.000	0.000	0.000	0.000
108	A	124	ALA	0	-0.008	0.003	40.580	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	125	GLY	0	-0.032	-0.008	36.852	-0.097	-0.097	0.000	0.000	0.000	0.000
110	A	126	ALA	0	-0.015	-0.031	35.557	-0.230	-0.230	0.000	0.000	0.000	0.000
111	A	127	GLY	0	-0.030	-0.014	33.601	-0.108	-0.108	0.000	0.000	0.000	0.000
112	A	128	ASN	0	-0.011	-0.036	28.221	0.086	0.086	0.000	0.000	0.000	0.000
113	A	129	GLY	0	0.065	0.048	27.883	-0.356	-0.356	0.000	0.000	0.000	0.000
114	A	130	PRO	0	-0.012	-0.015	26.843	-0.418	-0.418	0.000	0.000	0.000	0.000
115	A	131	LEU	0	-0.019	-0.008	24.672	-0.493	-0.493	0.000	0.000	0.000	0.000
116	A	132	MET	0	0.030	0.044	22.709	-1.076	-1.076	0.000	0.000	0.000	0.000
117	A	133	ARG	1	0.833	0.896	21.376	10.726	10.726	0.000	0.000	0.000	0.000
118	A	134	LEU	0	0.013	0.009	20.514	0.036	0.036	0.000	0.000	0.000	0.000
119	A	135	ALA	0	0.026	0.010	15.398	-0.118	-0.118	0.000	0.000	0.000	0.000
120	A	136	PRO	0	-0.014	-0.013	16.551	-0.588	-0.588	0.000	0.000	0.000	0.000
121	A	137	LEU	0	0.021	0.024	17.955	0.030	0.030	0.000	0.000	0.000	0.000
122	A	138	VAL	0	-0.021	-0.021	16.397	0.005	0.005	0.000	0.000	0.000	0.000
123	A	139	LEU	0	-0.050	-0.029	11.668	-0.370	-0.370	0.000	0.000	0.000	0.000
124	A	140	ALA	0	0.003	0.007	13.903	-0.531	-0.531	0.000	0.000	0.000	0.000
125	A	141	TYR	0	0.013	-0.012	16.521	0.707	0.707	0.000	0.000	0.000	0.000
126	A	142	GLU	-1	-0.813	-0.868	13.141	-19.226	-19.226	0.000	0.000	0.000	0.000
127	A	143	ASN	0	-0.031	-0.038	14.254	0.463	0.463	0.000	0.000	0.000	0.000
128	A	144	HIS	0	-0.009	0.011	18.509	0.390	0.390	0.000	0.000	0.000	0.000
129	A	145	PRO	0	0.003	0.001	21.939	-0.173	-0.173	0.000	0.000	0.000	0.000
130	A	146	ASP	-1	-0.878	-0.943	24.922	-10.111	-10.111	0.000	0.000	0.000	0.000
131	A	147	LEU	0	-0.001	-0.001	20.122	0.165	0.165	0.000	0.000	0.000	0.000
132	A	148	LEU	0	0.034	0.016	24.053	-0.094	-0.094	0.000	0.000	0.000	0.000
133	A	149	SER	0	0.037	0.025	26.680	0.222	0.222	0.000	0.000	0.000	0.000
134	A	150	LEU	0	-0.049	-0.023	23.730	0.225	0.225	0.000	0.000	0.000	0.000
135	A	151	ALA	0	0.047	0.023	24.704	0.016	0.016	0.000	0.000	0.000	0.000
136	A	152	ARG	1	0.822	0.873	26.323	9.614	9.614	0.000	0.000	0.000	0.000
137	A	153	ARG	1	0.877	0.927	29.550	10.264	10.264	0.000	0.000	0.000	0.000
138	A	154	ALA	0	0.067	0.029	26.187	0.196	0.196	0.000	0.000	0.000	0.000
139	A	155	ALA	0	0.001	0.021	28.178	0.020	0.020	0.000	0.000	0.000	0.000
140	A	156	ARG	1	0.993	0.984	30.024	8.900	8.900	0.000	0.000	0.000	0.000
141	A	157	THR	0	-0.069	-0.023	30.054	0.285	0.285	0.000	0.000	0.000	0.000
142	A	158	THR	0	0.000	-0.028	31.512	0.067	0.067	0.000	0.000	0.000	0.000
143	A	159	HIS	0	-0.052	-0.001	32.144	0.192	0.192	0.000	0.000	0.000	0.000
144	A	160	GLY	0	0.026	0.006	34.020	-0.149	-0.149	0.000	0.000	0.000	0.000
145	A	161	ALA	0	-0.013	0.024	36.579	0.156	0.156	0.000	0.000	0.000	0.000
146	A	162	ARG	1	0.759	0.858	35.692	8.046	8.046	0.000	0.000	0.000	0.000
147	A	163	GLU	-1	-0.766	-0.880	34.832	-8.688	-8.688	0.000	0.000	0.000	0.000
148	A	164	ALA	0	0.039	0.018	31.998	-0.322	-0.322	0.000	0.000	0.000	0.000
149	A	165	LEU	0	-0.064	-0.010	30.741	-0.426	-0.426	0.000	0.000	0.000	0.000
150	A	166	GLU	-1	-0.743	-0.856	30.328	-9.191	-9.191	0.000	0.000	0.000	0.000
151	A	167	ALA	0	0.013	0.006	28.931	-0.306	-0.306	0.000	0.000	0.000	0.000
152	A	168	THR	0	-0.027	-0.034	25.901	-0.592	-0.592	0.000	0.000	0.000	0.000
153	A	169	GLU	-1	-0.808	-0.868	25.327	-10.571	-10.571	0.000	0.000	0.000	0.000
154	A	170	VAL	0	0.008	0.006	25.397	-0.405	-0.405	0.000	0.000	0.000	0.000
155	A	171	LEU	0	0.017	0.014	20.746	-0.453	-0.453	0.000	0.000	0.000	0.000
156	A	172	ALA	0	0.010	-0.005	21.229	-0.806	-0.806	0.000	0.000	0.000	0.000
157	A	173	TRP	0	-0.048	-0.017	20.598	-0.638	-0.638	0.000	0.000	0.000	0.000
158	A	174	LEU	0	0.002	0.003	20.463	-0.572	-0.572	0.000	0.000	0.000	0.000
159	A	175	LEU	0	0.003	0.001	16.541	-0.954	-0.954	0.000	0.000	0.000	0.000
160	A	176	ARG	1	0.828	0.912	15.954	12.460	12.460	0.000	0.000	0.000	0.000
161	A	177	GLU	-1	-0.738	-0.872	16.147	-15.214	-15.214	0.000	0.000	0.000	0.000
162	A	178	ALA	0	-0.006	0.009	15.323	-0.621	-0.621	0.000	0.000	0.000	0.000
163	A	179	LEU	0	-0.035	-0.014	10.924	-1.949	-1.949	0.000	0.000	0.000	0.000
164	A	180	ARG	1	0.747	0.867	11.217	14.490	14.490	0.000	0.000	0.000	0.000
165	A	181	GLY	0	-0.015	0.006	13.002	0.288	0.288	0.000	0.000	0.000	0.000
166	A	182	ALA	0	-0.016	-0.002	13.586	0.700	0.700	0.000	0.000	0.000	0.000
167	A	183	PRO	0	0.030	0.013	17.393	-0.713	-0.713	0.000	0.000	0.000	0.000
168	A	184	LYS	1	0.886	0.938	18.086	17.307	17.307	0.000	0.000	0.000	0.000
169	A	185	GLU	-1	-0.866	-0.949	20.070	-13.991	-13.991	0.000	0.000	0.000	0.000
170	A	186	ALA	0	-0.006	-0.002	21.622	0.596	0.596	0.000	0.000	0.000	0.000
171	A	187	LEU	0	-0.049	-0.021	17.679	0.368	0.368	0.000	0.000	0.000	0.000
172	A	188	LEU	0	0.008	-0.007	22.350	0.462	0.462	0.000	0.000	0.000	0.000
173	A	189	ALA	0	-0.020	0.003	24.945	0.560	0.560	0.000	0.000	0.000	0.000
174	A	190	LEU	0	-0.024	-0.004	25.486	0.522	0.522	0.000	0.000	0.000	0.000
175	A	191	GLU	-1	-0.903	-0.948	27.181	-10.562	-10.562	0.000	0.000	0.000	0.000
176	A	192	PRO	0	-0.030	-0.011	26.285	0.413	0.413	0.000	0.000	0.000	0.000
177	A	193	PHE	0	-0.002	-0.010	26.061	0.237	0.237	0.000	0.000	0.000	0.000
178	A	194	ARG	1	0.833	0.918	30.748	10.379	10.379	0.000	0.000	0.000	0.000
179	A	195	GLY	0	0.020	0.016	33.610	0.130	0.130	0.000	0.000	0.000	0.000
180	A	196	ALA	0	-0.024	0.001	34.139	0.229	0.229	0.000	0.000	0.000	0.000
181	A	197	ASP	-1	-0.838	-0.912	36.129	-7.801	-7.801	0.000	0.000	0.000	0.000
182	A	198	LEU	0	0.024	0.015	32.223	-0.146	-0.146	0.000	0.000	0.000	0.000
183	A	199	HIS	0	0.029	0.011	36.552	0.217	0.217	0.000	0.000	0.000	0.000
184	A	200	PRO	0	0.020	-0.006	37.342	-0.177	-0.177	0.000	0.000	0.000	0.000
185	A	201	ALA	0	-0.051	-0.017	36.992	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	202	LEU	0	0.029	0.013	30.442	-0.147	-0.147	0.000	0.000	0.000	0.000
187	A	203	ARG	1	0.830	0.911	33.412	7.905	7.905	0.000	0.000	0.000	0.000
188	A	204	ARG	1	1.017	1.008	35.039	7.933	7.933	0.000	0.000	0.000	0.000
189	A	205	VAL	0	-0.028	-0.003	29.950	-0.082	-0.082	0.000	0.000	0.000	0.000
190	A	206	VAL	0	0.009	-0.011	29.962	-0.231	-0.231	0.000	0.000	0.000	0.000
191	A	207	GLU	-1	-0.972	-0.993	31.505	-8.683	-8.683	0.000	0.000	0.000	0.000
192	A	208	GLY	0	-0.013	-0.006	31.929	0.096	0.096	0.000	0.000	0.000	0.000
193	A	209	GLY	0	-0.027	-0.012	32.436	-0.071	-0.071	0.000	0.000	0.000	0.000
194	A	210	PHE	0	0.013	0.004	27.115	0.005	0.005	0.000	0.000	0.000	0.000
195	A	211	TRP	0	0.003	-0.005	26.646	-0.469	-0.469	0.000	0.000	0.000	0.000
196	A	212	GLU	-1	-0.908	-0.933	30.275	-9.590	-9.590	0.000	0.000	0.000	0.000
197	A	213	ALA	0	-0.024	-0.019	30.460	-0.221	-0.221	0.000	0.000	0.000	0.000
198	A	214	PRO	0	-0.003	0.011	29.800	0.353	0.353	0.000	0.000	0.000	0.000
199	A	215	GLU	-1	-0.827	-0.920	32.638	-8.975	-8.975	0.000	0.000	0.000	0.000
200	A	216	GLU	-1	-0.937	-0.982	32.938	-9.314	-9.314	0.000	0.000	0.000	0.000
201	A	217	GLY	0	0.059	0.043	29.713	-0.246	-0.246	0.000	0.000	0.000	0.000
202	A	218	PRO	0	-0.025	0.005	30.274	0.109	0.109	0.000	0.000	0.000	0.000
203	A	219	GLY	0	0.103	0.062	30.627	-0.363	-0.363	0.000	0.000	0.000	0.000
204	A	220	TYR	0	-0.135	-0.088	32.462	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	221	ALA	0	0.058	0.030	30.391	-0.176	-0.176	0.000	0.000	0.000	0.000
206	A	222	PRO	0	0.001	-0.014	29.708	-0.356	-0.356	0.000	0.000	0.000	0.000
207	A	223	GLY	0	0.016	0.014	30.516	-0.165	-0.165	0.000	0.000	0.000	0.000
208	A	224	THR	0	0.013	-0.019	26.305	-0.140	-0.140	0.000	0.000	0.000	0.000
209	A	225	LEU	0	-0.009	-0.003	24.592	-0.451	-0.451	0.000	0.000	0.000	0.000
210	A	226	ALA	0	-0.007	-0.008	25.978	-0.383	-0.383	0.000	0.000	0.000	0.000
211	A	227	ALA	0	0.039	0.023	27.308	-0.177	-0.177	0.000	0.000	0.000	0.000
212	A	228	ALA	0	0.013	0.012	22.160	-0.340	-0.340	0.000	0.000	0.000	0.000
213	A	229	LEU	0	-0.019	-0.021	22.392	-0.652	-0.652	0.000	0.000	0.000	0.000
214	A	230	TRP	0	0.008	0.017	24.002	-0.417	-0.417	0.000	0.000	0.000	0.000
215	A	231	ALA	0	0.002	0.004	21.934	-0.159	-0.159	0.000	0.000	0.000	0.000
216	A	232	PHE	0	-0.012	-0.014	16.292	-0.603	-0.603	0.000	0.000	0.000	0.000
217	A	233	ALA	0	-0.040	-0.017	20.627	-0.417	-0.417	0.000	0.000	0.000	0.000
218	A	234	ARG	1	0.806	0.902	23.400	11.505	11.505	0.000	0.000	0.000	0.000
219	A	235	GLY	0	0.027	0.022	20.242	0.162	0.162	0.000	0.000	0.000	0.000
220	A	236	ARG	1	0.760	0.829	19.211	13.916	13.916	0.000	0.000	0.000	0.000
221	A	237	ASP	-1	-0.839	-0.921	14.372	-19.979	-19.979	0.000	0.000	0.000	0.000
222	A	238	PHE	0	0.040	0.008	12.161	0.753	0.753	0.000	0.000	0.000	0.000
223	A	239	GLU	-1	-0.768	-0.856	14.238	-18.185	-18.185	0.000	0.000	0.000	0.000
224	A	240	GLU	-1	-0.794	-0.861	16.207	-13.645	-13.645	0.000	0.000	0.000	0.000
225	A	241	GLY	0	0.059	0.019	18.257	0.862	0.862	0.000	0.000	0.000	0.000
226	A	242	MET	0	-0.032	0.030	16.378	0.911	0.911	0.000	0.000	0.000	0.000
227	A	243	ARG	1	0.732	0.854	19.023	16.788	16.788	0.000	0.000	0.000	0.000
228	A	244	LEU	0	-0.022	-0.004	21.941	0.730	0.730	0.000	0.000	0.000	0.000
229	A	245	ALA	0	0.004	0.002	21.549	0.568	0.568	0.000	0.000	0.000	0.000
230	A	246	VAL	0	0.024	0.012	21.970	0.540	0.540	0.000	0.000	0.000	0.000
231	A	247	ASN	0	-0.066	-0.050	24.695	0.937	0.937	0.000	0.000	0.000	0.000
232	A	248	LEU	0	-0.022	0.001	26.837	0.472	0.472	0.000	0.000	0.000	0.000
233	A	249	GLY	0	0.018	0.010	28.764	0.439	0.439	0.000	0.000	0.000	0.000
234	A	250	GLY	0	-0.033	-0.021	30.035	-0.147	-0.147	0.000	0.000	0.000	0.000
235	A	251	ASP	-1	-0.776	-0.862	28.424	-11.240	-11.240	0.000	0.000	0.000	0.000
236	A	252	ALA	0	0.019	0.005	26.487	-0.418	-0.418	0.000	0.000	0.000	0.000
237	A	253	ASP	-1	-0.865	-0.929	24.146	-12.489	-12.489	0.000	0.000	0.000	0.000
238	A	254	THR	0	0.026	-0.022	23.341	-0.812	-0.812	0.000	0.000	0.000	0.000
239	A	255	VAL	0	-0.061	-0.028	23.668	-0.501	-0.501	0.000	0.000	0.000	0.000
240	A	256	GLY	0	0.051	0.026	21.334	-0.552	-0.552	0.000	0.000	0.000	0.000
241	A	257	ALA	0	0.018	0.007	19.241	-1.125	-1.125	0.000	0.000	0.000	0.000
242	A	258	VAL	0	-0.049	-0.030	19.006	-0.857	-0.857	0.000	0.000	0.000	0.000
243	A	259	TYR	0	-0.030	-0.024	16.428	-0.509	-0.509	0.000	0.000	0.000	0.000
244	A	260	GLY	0	0.007	-0.002	15.913	-0.936	-0.936	0.000	0.000	0.000	0.000
245	A	261	GLN	0	-0.044	-0.023	14.479	-1.810	-1.810	0.000	0.000	0.000	0.000
246	A	262	LEU	0	0.021	0.007	14.691	-1.312	-1.312	0.000	0.000	0.000	0.000
247	A	263	ALA	0	0.012	0.003	14.636	-0.982	-0.982	0.000	0.000	0.000	0.000
248	A	264	GLY	0	0.015	0.001	10.936	-1.776	-1.776	0.000	0.000	0.000	0.000
249	A	265	ALA	0	-0.036	-0.022	10.014	-3.169	-3.169	0.000	0.000	0.000	0.000
250	A	266	TYR	0	-0.010	-0.004	11.411	-1.042	-1.042	0.000	0.000	0.000	0.000
251	A	267	TYR	0	-0.033	-0.005	10.434	-0.068	-0.068	0.000	0.000	0.000	0.000
252	A	268	GLY	0	0.008	0.021	6.546	-2.955	-2.955	0.000	0.000	0.000	0.000
253	A	269	LEU	0	0.015	-0.012	3.993	1.354	1.554	-0.001	-0.023	-0.176	0.000
254	A	270	GLY	0	-0.089	-0.048	4.058	1.087	1.225	-0.001	-0.024	-0.112	0.000
255	A	271	ALA	0	-0.017	-0.001	4.631	5.264	5.324	-0.001	-0.008	-0.051	0.000
256	A	272	ILE	0	-0.029	0.003	7.897	4.530	4.530	0.000	0.000	0.000	0.000
257	A	273	PRO	0	0.019	0.009	9.005	-2.312	-2.312	0.000	0.000	0.000	0.000
258	A	274	GLY	0	0.030	0.013	9.312	0.424	0.424	0.000	0.000	0.000	0.000
259	A	275	ARG	1	0.670	0.792	10.063	19.765	19.765	0.000	0.000	0.000	0.000
260	A	276	TRP	0	0.010	-0.016	13.244	0.758	0.758	0.000	0.000	0.000	0.000
261	A	277	LEU	0	0.037	0.020	7.237	0.891	0.891	0.000	0.000	0.000	0.000
262	A	278	ARG	1	0.911	0.943	10.411	25.906	25.906	0.000	0.000	0.000	0.000
263	A	279	ALA	0	-0.019	-0.004	13.115	1.220	1.220	0.000	0.000	0.000	0.000
264	A	280	LEU	0	-0.043	0.002	13.068	0.953	0.953	0.000	0.000	0.000	0.000
265	A	281	HIS	0	0.041	0.020	15.739	-0.927	-0.927	0.000	0.000	0.000	0.000
266	A	282	LEU	0	0.022	0.011	17.117	-0.372	-0.372	0.000	0.000	0.000	0.000
267	A	283	ARG	1	0.784	0.879	7.236	31.962	31.962	0.000	0.000	0.000	0.000
268	A	284	GLU	-1	-0.822	-0.915	11.574	-25.959	-25.959	0.000	0.000	0.000	0.000
269	A	285	GLU	-1	-0.849	-0.936	12.387	-19.263	-19.263	0.000	0.000	0.000	0.000
270	A	286	MET	0	-0.008	0.001	13.232	-0.051	-0.051	0.000	0.000	0.000	0.000
271	A	287	GLU	-1	-0.853	-0.914	7.691	-40.001	-40.001	0.000	0.000	0.000	0.000
272	A	288	ALA	0	-0.024	-0.012	9.723	-1.001	-1.001	0.000	0.000	0.000	0.000
273	A	289	LEU	0	0.012	0.006	11.889	0.497	0.497	0.000	0.000	0.000	0.000
274	A	290	ALA	0	0.017	0.016	9.822	0.587	0.587	0.000	0.000	0.000	0.000
275	A	291	LEU	0	-0.032	-0.026	6.415	-0.090	-0.090	0.000	0.000	0.000	0.000
276	A	292	ALA	0	-0.022	-0.007	9.880	0.897	0.897	0.000	0.000	0.000	0.000
277	A	293	LEU	0	0.006	0.003	13.134	1.006	1.006	0.000	0.000	0.000	0.000
278	A	294	TYR	0	0.043	0.007	6.323	-0.484	-0.484	0.000	0.000	0.000	0.000
279	A	295	ARG	1	0.870	0.926	6.077	26.936	26.936	0.000	0.000	0.000	0.000
280	A	296	MET	0	0.001	0.024	12.094	0.835	0.835	0.000	0.000	0.000	0.000
281	A	297	SER	0	-0.043	-0.018	12.543	0.675	0.675	0.000	0.000	0.000	0.000
282	A	298	MET	0	-0.132	-0.053	8.339	0.161	0.161	0.000	0.000	0.000	0.000
283	A	299	ALA	0	0.001	0.016	14.035	0.281	0.281	0.000	0.000	0.000	0.000
284	A	300	SER	0	-0.018	-0.004	17.037	0.481	0.481	0.000	0.000	0.000	0.000

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