FMO DATABASE

FMODB ID: 14YVZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4010500.817198
FMO2-HF: Nuclear repulsion	3902365.186993
FMO2-HF: Total energy	-108135.630205
FMO2-MP2: Total energy	-108453.261051

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.
-65.024	-56.507	3.573	-5.088	-7	-0.039

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 : 0.951 / q_NPA : 0.967

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	1.050	1.022	3.804	21.394	23.264	0.000	-0.764	-1.106	0.002
4	A	8	GLN	0	0.020	0.010	2.527	3.745	5.828	1.488	-1.255	-2.316	-0.006
5	A	9	ASP	-1	-0.813	-0.909	2.386	-84.202	-79.969	2.089	-3.042	-3.279	-0.035
6	A	10	ARG	1	0.845	0.935	4.695	30.556	30.682	-0.001	-0.012	-0.113	0.000
7	A	11	ARG	1	0.814	0.896	7.638	26.179	26.179	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.013	-0.006	5.542	2.042	2.042	0.000	0.000	0.000	0.000
9	A	13	GLY	0	0.043	0.023	8.059	1.771	1.771	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.033	0.001	9.478	2.329	2.329	0.000	0.000	0.000	0.000
11	A	15	PHE	0	0.005	-0.010	11.865	1.694	1.694	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.021	0.001	9.566	1.198	1.198	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.026	0.016	12.525	1.103	1.103	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.079	-0.018	14.115	1.210	1.210	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.064	0.029	15.911	0.947	0.947	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.043	-0.026	13.348	0.738	0.738	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.023	-0.019	16.680	0.787	0.787	0.000	0.000	0.000	0.000
18	A	22	ASP	-1	-0.737	-0.812	19.352	-12.784	-12.784	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.004	-0.005	19.552	0.672	0.672	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.045	-0.038	18.050	0.605	0.605	0.000	0.000	0.000	0.000
21	A	25	GLY	0	0.013	-0.006	21.966	0.599	0.599	0.000	0.000	0.000	0.000
22	A	26	ALA	0	0.038	0.023	24.563	0.580	0.580	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.053	-0.019	23.419	0.180	0.180	0.000	0.000	0.000	0.000
24	A	28	VAL	0	-0.047	-0.033	27.305	0.404	0.404	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.845	-0.900	29.411	-9.963	-9.963	0.000	0.000	0.000	0.000
26	A	30	GLY	0	-0.048	-0.034	30.727	0.279	0.279	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.068	-0.022	32.228	0.389	0.389	0.000	0.000	0.000	0.000
28	A	32	PRO	0	0.020	0.007	33.925	-0.205	-0.205	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.915	0.953	32.710	9.351	9.351	0.000	0.000	0.000	0.000
30	A	34	GLY	0	-0.027	-0.013	33.593	0.265	0.265	0.000	0.000	0.000	0.000
31	A	35	THR	0	-0.079	-0.047	35.348	0.240	0.240	0.000	0.000	0.000	0.000
32	A	36	PHE	0	-0.038	-0.014	29.351	0.143	0.143	0.000	0.000	0.000	0.000
33	A	37	PRO	0	-0.027	-0.019	31.233	-0.107	-0.107	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.805	-0.884	25.401	-12.598	-12.598	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.004	0.004	23.917	-0.165	-0.165	0.000	0.000	0.000	0.000
36	A	40	ARG	1	0.797	0.870	22.433	12.816	12.816	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.744	-0.870	19.269	-17.102	-17.102	0.000	0.000	0.000	0.000
38	A	42	MET	0	0.030	0.043	16.910	0.759	0.759	0.000	0.000	0.000	0.000
39	A	43	LYS	1	0.864	0.918	21.088	12.923	12.923	0.000	0.000	0.000	0.000
40	A	44	GLY	0	0.043	0.034	24.202	0.335	0.335	0.000	0.000	0.000	0.000
41	A	45	GLY	0	-0.066	-0.034	25.671	0.183	0.183	0.000	0.000	0.000	0.000
42	A	46	GLY	0	0.088	0.047	29.297	-0.144	-0.144	0.000	0.000	0.000	0.000
43	A	47	PRO	0	-0.048	-0.031	30.817	0.224	0.224	0.000	0.000	0.000	0.000
44	A	48	HIS	0	-0.023	-0.015	30.341	0.442	0.442	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.847	0.924	31.285	9.181	9.181	0.000	0.000	0.000	0.000
46	A	50	LEU	0	0.062	0.051	25.896	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	51	PRO	0	0.008	0.011	24.848	0.009	0.009	0.000	0.000	0.000	0.000
48	A	52	PRO	0	-0.023	-0.029	22.270	-0.272	-0.272	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.023	0.014	19.485	-0.250	-0.250	0.000	0.000	0.000	0.000
50	A	54	PHE	0	-0.033	-0.025	19.863	-0.560	-0.560	0.000	0.000	0.000	0.000
51	A	55	TRP	0	-0.039	-0.025	18.562	0.403	0.403	0.000	0.000	0.000	0.000
52	A	56	THR	0	0.019	-0.012	22.992	0.548	0.548	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.844	-0.936	24.851	-11.217	-11.217	0.000	0.000	0.000	0.000
54	A	58	ASP	-1	-0.894	-0.955	25.402	-11.387	-11.387	0.000	0.000	0.000	0.000
55	A	59	THR	0	-0.014	-0.041	19.482	-0.585	-0.585	0.000	0.000	0.000	0.000
56	A	60	SER	0	0.005	0.003	21.632	-0.518	-0.518	0.000	0.000	0.000	0.000
57	A	61	GLN	0	0.012	0.015	23.853	-0.099	-0.099	0.000	0.000	0.000	0.000
58	A	62	ALA	0	-0.006	0.000	19.961	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	63	LEU	0	0.001	-0.003	17.813	-0.476	-0.476	0.000	0.000	0.000	0.000
60	A	64	CYS	0	-0.020	-0.009	20.701	0.128	0.128	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.033	-0.017	22.030	0.206	0.206	0.000	0.000	0.000	0.000
62	A	66	ALA	0	0.011	-0.007	17.966	0.015	0.015	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.879	-0.931	19.941	-13.013	-13.013	0.000	0.000	0.000	0.000
64	A	68	SER	0	-0.100	-0.078	21.732	0.312	0.312	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.060	-0.030	19.683	0.246	0.246	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.019	-0.019	15.855	0.086	0.086	0.000	0.000	0.000	0.000
67	A	71	GLN	0	-0.039	0.011	19.933	0.029	0.029	0.000	0.000	0.000	0.000
68	A	72	ARG	1	0.772	0.869	23.414	10.405	10.405	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.030	0.039	22.623	0.381	0.381	0.000	0.000	0.000	0.000
70	A	74	PHE	0	-0.032	-0.029	23.686	0.056	0.056	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.754	-0.882	25.466	-9.283	-9.283	0.000	0.000	0.000	0.000
72	A	76	PRO	0	-0.003	-0.018	28.578	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.884	0.959	30.294	8.252	8.252	0.000	0.000	0.000	0.000
74	A	78	ASP	-1	-0.726	-0.811	27.659	-10.795	-10.795	0.000	0.000	0.000	0.000
75	A	79	GLN	0	-0.036	-0.024	25.988	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	80	MET	0	-0.001	0.015	28.814	-0.183	-0.183	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.854	-0.891	32.157	-8.877	-8.877	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.739	0.842	25.603	11.779	11.779	0.000	0.000	0.000	0.000
79	A	83	TYR	0	-0.007	-0.003	26.213	-0.124	-0.124	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.017	-0.007	30.577	0.119	0.119	0.000	0.000	0.000	0.000
81	A	85	ARG	1	0.922	0.963	29.003	10.399	10.399	0.000	0.000	0.000	0.000
82	A	86	TRP	0	0.006	-0.001	26.300	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	87	TYR	0	-0.082	-0.046	31.178	0.141	0.141	0.000	0.000	0.000	0.000
84	A	88	ARG	1	0.778	0.837	33.702	8.155	8.155	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.964	-0.965	31.685	-9.639	-9.639	0.000	0.000	0.000	0.000
86	A	90	GLY	0	0.027	0.028	33.982	-0.139	-0.139	0.000	0.000	0.000	0.000
87	A	91	TYR	0	-0.072	-0.037	34.657	0.325	0.325	0.000	0.000	0.000	0.000
88	A	104	ALA	0	-0.004	-0.009	36.473	0.045	0.045	0.000	0.000	0.000	0.000
89	A	105	THR	0	0.115	0.037	31.835	0.150	0.150	0.000	0.000	0.000	0.000
90	A	106	ARG	1	1.034	1.026	35.190	7.923	7.923	0.000	0.000	0.000	0.000
91	A	107	ARG	1	0.827	0.905	37.265	7.814	7.814	0.000	0.000	0.000	0.000
92	A	108	ALA	0	0.023	0.020	35.891	0.151	0.151	0.000	0.000	0.000	0.000
93	A	109	LEU	0	0.025	0.000	32.957	0.074	0.074	0.000	0.000	0.000	0.000
94	A	110	GLU	-1	-0.767	-0.857	37.054	-7.689	-7.689	0.000	0.000	0.000	0.000
95	A	111	ARG	1	0.770	0.867	40.310	7.843	7.843	0.000	0.000	0.000	0.000
96	A	112	TYR	0	-0.067	-0.051	35.946	0.214	0.214	0.000	0.000	0.000	0.000
97	A	113	ALA	0	-0.012	-0.010	39.468	0.097	0.097	0.000	0.000	0.000	0.000
98	A	114	ALA	0	-0.039	-0.008	40.862	0.138	0.138	0.000	0.000	0.000	0.000
99	A	115	THR	0	-0.051	-0.041	42.447	0.111	0.111	0.000	0.000	0.000	0.000
100	A	116	GLY	0	0.014	0.024	40.192	0.086	0.086	0.000	0.000	0.000	0.000
101	A	117	ASP	-1	-0.877	-0.957	38.632	-8.066	-8.066	0.000	0.000	0.000	0.000
102	A	118	PRO	0	-0.029	-0.015	33.798	-0.087	-0.087	0.000	0.000	0.000	0.000
103	A	119	TYR	0	-0.031	-0.020	31.860	-0.392	-0.392	0.000	0.000	0.000	0.000
104	A	120	ALA	0	0.049	0.037	35.882	0.219	0.219	0.000	0.000	0.000	0.000
105	A	121	GLY	0	0.039	0.040	36.444	0.107	0.107	0.000	0.000	0.000	0.000
106	A	122	ASP	-1	-0.763	-0.862	37.316	-7.649	-7.649	0.000	0.000	0.000	0.000
107	A	123	GLU	-1	-0.895	-0.960	39.294	-7.374	-7.374	0.000	0.000	0.000	0.000
108	A	124	ALA	0	-0.033	-0.005	41.101	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	125	GLY	0	-0.030	-0.013	37.276	-0.087	-0.087	0.000	0.000	0.000	0.000
110	A	126	ALA	0	0.017	-0.015	35.961	-0.164	-0.164	0.000	0.000	0.000	0.000
111	A	127	GLY	0	-0.025	-0.016	33.995	-0.110	-0.110	0.000	0.000	0.000	0.000
112	A	128	ASN	0	-0.014	-0.028	28.777	0.041	0.041	0.000	0.000	0.000	0.000
113	A	129	GLY	0	0.072	0.046	28.148	-0.361	-0.361	0.000	0.000	0.000	0.000
114	A	130	PRO	0	-0.019	-0.020	27.260	-0.378	-0.378	0.000	0.000	0.000	0.000
115	A	131	LEU	0	-0.023	-0.015	25.204	-0.397	-0.397	0.000	0.000	0.000	0.000
116	A	132	MET	0	0.025	0.048	23.199	-1.036	-1.036	0.000	0.000	0.000	0.000
117	A	133	ARG	1	0.841	0.916	21.633	10.577	10.577	0.000	0.000	0.000	0.000
118	A	134	LEU	0	0.012	0.012	20.730	0.087	0.087	0.000	0.000	0.000	0.000
119	A	135	ALA	0	0.017	-0.001	15.770	-0.121	-0.121	0.000	0.000	0.000	0.000
120	A	136	PRO	0	-0.003	0.000	16.541	-0.534	-0.534	0.000	0.000	0.000	0.000
121	A	137	LEU	0	0.029	0.023	17.387	-0.052	-0.052	0.000	0.000	0.000	0.000
122	A	138	VAL	0	-0.026	-0.017	16.062	0.146	0.146	0.000	0.000	0.000	0.000
123	A	139	LEU	0	-0.048	-0.023	11.899	-0.419	-0.419	0.000	0.000	0.000	0.000
124	A	140	ALA	0	0.008	0.010	13.750	-0.285	-0.285	0.000	0.000	0.000	0.000
125	A	141	TYR	0	-0.016	-0.027	16.152	0.557	0.557	0.000	0.000	0.000	0.000
126	A	142	GLU	-1	-0.790	-0.849	12.648	-18.036	-18.036	0.000	0.000	0.000	0.000
127	A	143	ASN	0	-0.029	-0.040	14.159	0.383	0.383	0.000	0.000	0.000	0.000
128	A	144	HIS	0	-0.012	0.017	18.229	0.391	0.391	0.000	0.000	0.000	0.000
129	A	145	PRO	0	0.016	0.005	21.515	-0.131	-0.131	0.000	0.000	0.000	0.000
130	A	146	ASP	-1	-0.890	-0.946	24.500	-9.767	-9.767	0.000	0.000	0.000	0.000
131	A	147	LEU	0	0.003	0.003	19.599	0.137	0.137	0.000	0.000	0.000	0.000
132	A	148	LEU	0	0.025	0.002	23.481	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	149	SER	0	0.035	0.025	25.953	0.221	0.221	0.000	0.000	0.000	0.000
134	A	150	LEU	0	-0.032	-0.019	23.384	0.249	0.249	0.000	0.000	0.000	0.000
135	A	151	ALA	0	0.039	0.008	24.112	0.015	0.015	0.000	0.000	0.000	0.000
136	A	152	ARG	1	0.836	0.887	25.772	9.353	9.353	0.000	0.000	0.000	0.000
137	A	153	ARG	1	0.872	0.927	29.054	9.959	9.959	0.000	0.000	0.000	0.000
138	A	154	ALA	0	0.067	0.026	26.103	0.192	0.192	0.000	0.000	0.000	0.000
139	A	155	ALA	0	0.015	0.025	28.058	0.063	0.063	0.000	0.000	0.000	0.000
140	A	156	ARG	1	0.967	0.976	29.798	8.786	8.786	0.000	0.000	0.000	0.000
141	A	157	THR	0	-0.091	-0.038	30.153	0.276	0.276	0.000	0.000	0.000	0.000
142	A	158	THR	0	-0.007	-0.025	31.526	0.067	0.067	0.000	0.000	0.000	0.000
143	A	159	HIS	0	-0.036	0.001	32.299	0.146	0.146	0.000	0.000	0.000	0.000
144	A	160	GLY	0	0.044	0.014	34.472	-0.109	-0.109	0.000	0.000	0.000	0.000
145	A	161	ALA	0	-0.021	0.023	37.029	0.142	0.142	0.000	0.000	0.000	0.000
146	A	162	ARG	1	0.799	0.876	35.871	7.783	7.783	0.000	0.000	0.000	0.000
147	A	163	GLU	-1	-0.772	-0.882	35.093	-8.487	-8.487	0.000	0.000	0.000	0.000
148	A	164	ALA	0	0.030	0.018	32.573	-0.300	-0.300	0.000	0.000	0.000	0.000
149	A	165	LEU	0	-0.070	-0.017	31.043	-0.407	-0.407	0.000	0.000	0.000	0.000
150	A	166	GLU	-1	-0.736	-0.858	30.376	-8.933	-8.933	0.000	0.000	0.000	0.000
151	A	167	ALA	0	0.013	0.011	29.459	-0.292	-0.292	0.000	0.000	0.000	0.000
152	A	168	THR	0	-0.026	-0.032	25.884	-0.539	-0.539	0.000	0.000	0.000	0.000
153	A	169	GLU	-1	-0.816	-0.868	25.453	-10.234	-10.234	0.000	0.000	0.000	0.000
154	A	170	VAL	0	0.012	0.006	25.416	-0.367	-0.367	0.000	0.000	0.000	0.000
155	A	171	LEU	0	0.018	0.013	21.163	-0.419	-0.419	0.000	0.000	0.000	0.000
156	A	172	ALA	0	0.012	0.001	21.300	-0.750	-0.750	0.000	0.000	0.000	0.000
157	A	173	TRP	0	-0.031	-0.012	20.435	-0.618	-0.618	0.000	0.000	0.000	0.000
158	A	174	LEU	0	0.003	0.002	20.489	-0.503	-0.503	0.000	0.000	0.000	0.000
159	A	175	LEU	0	-0.004	0.001	16.895	-0.850	-0.850	0.000	0.000	0.000	0.000
160	A	176	ARG	1	0.829	0.910	15.898	12.192	12.192	0.000	0.000	0.000	0.000
161	A	177	GLU	-1	-0.814	-0.904	15.931	-14.637	-14.637	0.000	0.000	0.000	0.000
162	A	178	ALA	0	0.007	0.009	15.122	-0.575	-0.575	0.000	0.000	0.000	0.000
163	A	179	LEU	0	-0.044	-0.023	10.777	-1.640	-1.640	0.000	0.000	0.000	0.000
164	A	180	ARG	1	0.801	0.883	11.301	14.006	14.006	0.000	0.000	0.000	0.000
165	A	181	GLY	0	-0.027	-0.001	13.174	0.238	0.238	0.000	0.000	0.000	0.000
166	A	182	ALA	0	-0.023	0.005	13.668	0.543	0.543	0.000	0.000	0.000	0.000
167	A	183	PRO	0	0.027	0.012	16.854	-0.733	-0.733	0.000	0.000	0.000	0.000
168	A	184	LYS	1	0.899	0.940	18.656	16.421	16.421	0.000	0.000	0.000	0.000
169	A	185	GLU	-1	-0.883	-0.956	20.154	-13.517	-13.517	0.000	0.000	0.000	0.000
170	A	186	ALA	0	0.001	-0.002	21.473	0.552	0.552	0.000	0.000	0.000	0.000
171	A	187	LEU	0	-0.044	-0.020	17.525	0.386	0.386	0.000	0.000	0.000	0.000
172	A	188	LEU	0	0.002	-0.009	22.219	0.424	0.424	0.000	0.000	0.000	0.000
173	A	189	ALA	0	-0.016	0.010	25.147	0.513	0.513	0.000	0.000	0.000	0.000
174	A	190	LEU	0	-0.016	-0.002	25.536	0.497	0.497	0.000	0.000	0.000	0.000
175	A	191	GLU	-1	-0.911	-0.962	27.316	-10.143	-10.143	0.000	0.000	0.000	0.000
176	A	192	PRO	0	-0.020	-0.004	26.111	0.364	0.364	0.000	0.000	0.000	0.000
177	A	193	PHE	0	0.006	-0.005	25.949	0.243	0.243	0.000	0.000	0.000	0.000
178	A	194	ARG	1	0.871	0.942	30.773	10.006	10.006	0.000	0.000	0.000	0.000
179	A	195	GLY	0	0.009	0.011	33.643	0.102	0.102	0.000	0.000	0.000	0.000
180	A	196	ALA	0	-0.025	0.000	33.721	0.211	0.211	0.000	0.000	0.000	0.000
181	A	197	ASP	-1	-0.851	-0.915	35.800	-7.606	-7.606	0.000	0.000	0.000	0.000
182	A	198	LEU	0	-0.015	-0.001	32.496	-0.108	-0.108	0.000	0.000	0.000	0.000
183	A	199	HIS	0	0.044	0.021	36.724	0.221	0.221	0.000	0.000	0.000	0.000
184	A	200	PRO	0	0.022	-0.011	37.674	-0.172	-0.172	0.000	0.000	0.000	0.000
185	A	201	ALA	0	-0.041	-0.016	37.349	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	202	LEU	0	0.037	0.018	30.851	-0.174	-0.174	0.000	0.000	0.000	0.000
187	A	203	ARG	1	0.838	0.912	33.849	7.730	7.730	0.000	0.000	0.000	0.000
188	A	204	ARG	1	1.000	0.992	35.539	7.786	7.786	0.000	0.000	0.000	0.000
189	A	205	VAL	0	-0.031	0.002	30.165	-0.089	-0.089	0.000	0.000	0.000	0.000
190	A	206	VAL	0	0.013	-0.008	30.221	-0.225	-0.225	0.000	0.000	0.000	0.000
191	A	207	GLU	-1	-1.005	-1.002	31.762	-8.471	-8.471	0.000	0.000	0.000	0.000
192	A	208	GLY	0	-0.010	0.001	31.948	0.162	0.162	0.000	0.000	0.000	0.000
193	A	209	GLY	0	-0.021	-0.015	32.995	0.035	0.035	0.000	0.000	0.000	0.000
194	A	210	PHE	0	-0.007	-0.008	27.591	0.018	0.018	0.000	0.000	0.000	0.000
195	A	211	TRP	0	-0.012	-0.010	27.172	-0.462	-0.462	0.000	0.000	0.000	0.000
196	A	212	GLU	-1	-0.898	-0.924	31.022	-9.227	-9.227	0.000	0.000	0.000	0.000
197	A	213	ALA	0	-0.032	-0.021	31.130	-0.235	-0.235	0.000	0.000	0.000	0.000
198	A	214	PRO	0	0.003	0.009	30.167	0.323	0.323	0.000	0.000	0.000	0.000
199	A	215	GLU	-1	-0.839	-0.924	33.219	-8.777	-8.777	0.000	0.000	0.000	0.000
200	A	216	GLU	-1	-0.971	-0.997	33.365	-9.055	-9.055	0.000	0.000	0.000	0.000
201	A	217	GLY	0	0.033	0.036	30.529	-0.156	-0.156	0.000	0.000	0.000	0.000
202	A	218	PRO	0	-0.001	0.014	30.800	0.155	0.155	0.000	0.000	0.000	0.000
203	A	219	GLY	0	0.105	0.050	31.341	-0.328	-0.328	0.000	0.000	0.000	0.000
204	A	220	TYR	0	-0.149	-0.103	33.127	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	221	ALA	0	0.060	0.025	30.970	-0.216	-0.216	0.000	0.000	0.000	0.000
206	A	222	PRO	0	0.000	-0.009	30.389	-0.331	-0.331	0.000	0.000	0.000	0.000
207	A	223	GLY	0	0.026	0.015	31.176	-0.167	-0.167	0.000	0.000	0.000	0.000
208	A	224	THR	0	0.020	0.002	26.838	-0.132	-0.132	0.000	0.000	0.000	0.000
209	A	225	LEU	0	-0.011	-0.003	25.178	-0.428	-0.428	0.000	0.000	0.000	0.000
210	A	226	ALA	0	-0.005	-0.012	26.568	-0.375	-0.375	0.000	0.000	0.000	0.000
211	A	227	ALA	0	0.038	0.022	28.051	-0.158	-0.158	0.000	0.000	0.000	0.000
212	A	228	ALA	0	0.015	0.010	22.723	-0.334	-0.334	0.000	0.000	0.000	0.000
213	A	229	LEU	0	-0.005	-0.016	23.164	-0.587	-0.587	0.000	0.000	0.000	0.000
214	A	230	TRP	0	0.002	0.026	24.601	-0.403	-0.403	0.000	0.000	0.000	0.000
215	A	231	ALA	0	0.003	0.002	22.898	-0.132	-0.132	0.000	0.000	0.000	0.000
216	A	232	PHE	0	-0.017	-0.012	16.796	-0.577	-0.577	0.000	0.000	0.000	0.000
217	A	233	ALA	0	-0.048	-0.018	21.186	-0.415	-0.415	0.000	0.000	0.000	0.000
218	A	234	ARG	1	0.817	0.900	23.818	11.043	11.043	0.000	0.000	0.000	0.000
219	A	235	GLY	0	0.031	0.027	20.885	0.052	0.052	0.000	0.000	0.000	0.000
220	A	236	ARG	1	0.767	0.831	19.846	13.600	13.600	0.000	0.000	0.000	0.000
221	A	237	ASP	-1	-0.867	-0.929	14.981	-19.395	-19.395	0.000	0.000	0.000	0.000
222	A	238	PHE	0	0.029	0.004	13.181	0.844	0.844	0.000	0.000	0.000	0.000
223	A	239	GLU	-1	-0.724	-0.836	15.155	-17.514	-17.514	0.000	0.000	0.000	0.000
224	A	240	GLU	-1	-0.794	-0.859	16.745	-13.235	-13.235	0.000	0.000	0.000	0.000
225	A	241	GLY	0	0.061	0.015	19.072	0.850	0.850	0.000	0.000	0.000	0.000
226	A	242	MET	0	-0.039	0.020	17.196	0.908	0.908	0.000	0.000	0.000	0.000
227	A	243	ARG	1	0.770	0.893	19.493	16.186	16.186	0.000	0.000	0.000	0.000
228	A	244	LEU	0	-0.029	-0.002	22.434	0.710	0.710	0.000	0.000	0.000	0.000
229	A	245	ALA	0	0.013	0.004	22.581	0.545	0.545	0.000	0.000	0.000	0.000
230	A	246	VAL	0	0.044	0.013	22.467	0.488	0.488	0.000	0.000	0.000	0.000
231	A	247	ASN	0	-0.059	-0.028	25.233	0.816	0.816	0.000	0.000	0.000	0.000
232	A	248	LEU	0	-0.042	-0.003	27.770	0.452	0.452	0.000	0.000	0.000	0.000
233	A	249	GLY	0	0.021	0.004	29.291	0.425	0.425	0.000	0.000	0.000	0.000
234	A	250	GLY	0	-0.019	-0.010	30.519	-0.164	-0.164	0.000	0.000	0.000	0.000
235	A	251	ASP	-1	-0.781	-0.854	29.406	-10.855	-10.855	0.000	0.000	0.000	0.000
236	A	252	ALA	0	0.022	-0.010	26.769	-0.377	-0.377	0.000	0.000	0.000	0.000
237	A	253	ASP	-1	-0.856	-0.918	24.742	-12.108	-12.108	0.000	0.000	0.000	0.000
238	A	254	THR	0	0.067	-0.007	23.922	-0.821	-0.821	0.000	0.000	0.000	0.000
239	A	255	VAL	0	-0.061	-0.031	24.421	-0.469	-0.469	0.000	0.000	0.000	0.000
240	A	256	GLY	0	0.032	0.016	22.153	-0.534	-0.534	0.000	0.000	0.000	0.000
241	A	257	ALA	0	0.015	0.015	20.008	-1.053	-1.053	0.000	0.000	0.000	0.000
242	A	258	VAL	0	-0.054	-0.029	19.699	-0.790	-0.790	0.000	0.000	0.000	0.000
243	A	259	TYR	0	-0.025	-0.028	17.331	-0.561	-0.561	0.000	0.000	0.000	0.000
244	A	260	GLY	0	0.010	-0.003	16.627	-0.894	-0.894	0.000	0.000	0.000	0.000
245	A	261	GLN	0	-0.033	-0.012	15.144	-1.604	-1.604	0.000	0.000	0.000	0.000
246	A	262	LEU	0	0.016	-0.001	15.253	-1.089	-1.089	0.000	0.000	0.000	0.000
247	A	263	ALA	0	0.012	0.003	15.408	-0.855	-0.855	0.000	0.000	0.000	0.000
248	A	264	GLY	0	0.023	0.006	11.832	-1.533	-1.533	0.000	0.000	0.000	0.000
249	A	265	ALA	0	-0.045	-0.018	10.515	-2.802	-2.802	0.000	0.000	0.000	0.000
250	A	266	TYR	0	-0.027	-0.018	11.344	-0.926	-0.926	0.000	0.000	0.000	0.000
251	A	267	TYR	0	-0.026	-0.012	11.085	-0.206	-0.206	0.000	0.000	0.000	0.000
252	A	268	GLY	0	0.010	0.023	7.202	-2.534	-2.534	0.000	0.000	0.000	0.000
253	A	269	LEU	0	0.016	-0.011	4.448	0.833	0.955	-0.001	-0.006	-0.115	0.000
254	A	270	GLY	0	-0.081	-0.045	4.746	0.721	0.779	-0.001	-0.009	-0.047	0.000
255	A	271	ALA	0	-0.036	-0.011	5.206	3.669	3.694	-0.001	0.000	-0.024	0.000
256	A	272	ILE	0	-0.034	-0.002	8.432	4.057	4.057	0.000	0.000	0.000	0.000
257	A	273	PRO	0	0.023	0.015	9.451	-2.037	-2.037	0.000	0.000	0.000	0.000
258	A	274	GLY	0	0.036	0.008	9.851	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	275	ARG	1	0.642	0.775	10.662	18.850	18.850	0.000	0.000	0.000	0.000
260	A	276	TRP	0	0.007	-0.008	13.651	0.618	0.618	0.000	0.000	0.000	0.000
261	A	277	LEU	0	0.056	0.028	7.984	0.789	0.789	0.000	0.000	0.000	0.000
262	A	278	ARG	1	0.903	0.940	10.754	25.436	25.436	0.000	0.000	0.000	0.000
263	A	279	ALA	0	-0.023	-0.002	13.586	0.948	0.948	0.000	0.000	0.000	0.000
264	A	280	LEU	0	-0.038	-0.002	13.634	0.957	0.957	0.000	0.000	0.000	0.000
265	A	281	HIS	0	0.036	0.025	16.351	-0.924	-0.924	0.000	0.000	0.000	0.000
266	A	282	LEU	0	0.031	0.015	17.396	-0.250	-0.250	0.000	0.000	0.000	0.000
267	A	283	ARG	1	0.779	0.882	7.737	31.423	31.423	0.000	0.000	0.000	0.000
268	A	284	GLU	-1	-0.819	-0.920	11.770	-25.647	-25.647	0.000	0.000	0.000	0.000
269	A	285	GLU	-1	-0.849	-0.933	12.711	-18.698	-18.698	0.000	0.000	0.000	0.000
270	A	286	MET	0	-0.026	-0.009	13.410	0.140	0.140	0.000	0.000	0.000	0.000
271	A	287	GLU	-1	-0.858	-0.924	8.180	-37.364	-37.364	0.000	0.000	0.000	0.000
272	A	288	ALA	0	-0.028	-0.011	10.018	-1.017	-1.017	0.000	0.000	0.000	0.000
273	A	289	LEU	0	0.023	0.012	12.160	0.430	0.430	0.000	0.000	0.000	0.000
274	A	290	ALA	0	0.013	0.014	10.144	0.558	0.558	0.000	0.000	0.000	0.000
275	A	291	LEU	0	-0.029	-0.023	6.097	0.106	0.106	0.000	0.000	0.000	0.000
276	A	292	ALA	0	-0.009	-0.002	9.581	0.923	0.923	0.000	0.000	0.000	0.000
277	A	293	LEU	0	0.004	0.004	12.841	1.043	1.043	0.000	0.000	0.000	0.000
278	A	294	TYR	0	0.032	0.005	5.778	-0.364	-0.364	0.000	0.000	0.000	0.000
279	A	295	ARG	1	0.887	0.929	5.959	26.128	26.128	0.000	0.000	0.000	0.000
280	A	296	MET	0	-0.008	0.012	11.550	0.790	0.790	0.000	0.000	0.000	0.000
281	A	297	SER	0	-0.053	-0.019	12.169	0.705	0.705	0.000	0.000	0.000	0.000
282	A	298	MET	0	-0.137	-0.065	8.039	0.195	0.195	0.000	0.000	0.000	0.000
283	A	299	ALA	0	-0.022	0.009	13.648	0.421	0.421	0.000	0.000	0.000	0.000
284	A	300	SER	0	-0.003	0.001	16.563	0.488	0.488	0.000	0.000	0.000	0.000

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