FMO DATABASE

FMODB ID: 39ZRL

Calculation Name: 3K3P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K3P

Chain ID: A

ChEMBL ID:

UniProt ID: P95803

Base Structure: X-ray

Registration Date: 2023-06-22

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	327
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4911208.653459
FMO2-HF: Nuclear repulsion	4782807.359315
FMO2-HF: Total energy	-128401.294145
FMO2-MP2: Total energy	-128771.009102

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-282.78	-276.547	2.222	-3.991	-4.464	-0.035

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.932 / q_NPA : 0.957

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	5	THR	0	-0.005	-0.003	3.860	-0.950	0.950	-0.019	-0.992	-0.889	0.000
4	A	6	LEU	0	0.016	0.026	6.378	2.086	2.086	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.015	-0.006	8.836	0.716	0.716	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.012	0.009	12.193	0.571	0.571	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.036	-0.014	14.263	0.610	0.610	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.039	0.001	17.775	0.379	0.379	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.028	0.010	20.413	0.149	0.149	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.017	0.007	24.041	0.131	0.131	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.863	0.908	26.236	9.410	9.410	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.016	0.003	28.912	0.349	0.349	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.033	-0.028	31.212	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.780	-0.877	29.080	-8.894	-8.894	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.922	0.974	27.042	8.660	8.660	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.924	-0.977	26.387	-9.743	-9.743	0.000	0.000	0.000	0.000
17	A	19	VAL	0	0.012	-0.007	26.346	-0.215	-0.215	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.028	-0.018	22.551	-0.381	-0.381	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.040	0.011	21.936	-0.537	-0.537	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.034	-0.006	21.480	-0.389	-0.389	0.000	0.000	0.000	0.000
21	A	23	SER	0	0.012	-0.005	20.978	-0.259	-0.259	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.012	0.020	17.792	-0.655	-0.655	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.784	-0.898	16.718	-12.954	-12.954	0.000	0.000	0.000	0.000
24	A	26	SER	0	-0.039	-0.008	17.641	-0.633	-0.633	0.000	0.000	0.000	0.000
25	A	27	VAL	0	0.006	-0.007	13.847	-0.543	-0.543	0.000	0.000	0.000	0.000
26	A	28	MET	0	-0.046	-0.009	12.840	-1.138	-1.138	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.772	0.875	12.855	12.309	12.309	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.014	0.011	14.542	-0.120	-0.120	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.043	-0.007	8.270	-0.476	-0.476	0.000	0.000	0.000	0.000
30	A	32	ASN	0	-0.002	-0.015	8.097	0.462	0.462	0.000	0.000	0.000	0.000
31	A	33	TYR	0	-0.021	-0.037	6.119	-2.415	-2.415	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.928	-0.933	4.605	-31.048	-30.934	-0.001	-0.009	-0.104	0.000
33	A	35	ASN	0	-0.114	-0.075	2.818	-11.459	-9.707	0.156	-0.628	-1.280	-0.006
34	A	36	PHE	0	-0.013	-0.010	2.419	-11.069	-9.213	2.075	-2.161	-1.770	-0.027
35	A	37	LEU	0	-0.022	0.005	3.504	1.928	2.555	0.012	-0.199	-0.441	-0.002
36	A	38	VAL	0	0.018	0.006	4.809	0.672	0.656	-0.001	-0.002	0.020	0.000
37	A	39	LYS	1	0.802	0.884	8.436	26.233	26.233	0.000	0.000	0.000	0.000
38	A	40	THR	0	0.015	0.002	11.280	0.826	0.826	0.000	0.000	0.000	0.000
39	A	41	TYR	0	-0.012	-0.023	13.713	0.444	0.444	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.027	0.025	17.988	0.252	0.252	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.009	0.001	21.346	0.174	0.174	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.014	-0.005	23.988	0.233	0.233	0.000	0.000	0.000	0.000
43	A	45	GLN	0	0.043	0.010	27.266	0.130	0.130	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.078	-0.041	30.448	0.231	0.231	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.008	-0.005	28.328	0.121	0.121	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.883	-0.905	27.413	-9.904	-9.904	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.086	0.041	20.842	-0.098	-0.098	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.046	-0.042	22.493	0.238	0.238	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.864	0.938	13.920	17.317	17.317	0.000	0.000	0.000	0.000
50	A	52	THR	0	0.002	0.000	17.378	0.834	0.834	0.000	0.000	0.000	0.000
51	A	53	GLN	0	-0.020	-0.019	15.140	-0.523	-0.523	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.833	-0.883	10.540	-21.479	-21.479	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.024	-0.012	10.213	0.910	0.910	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.879	-0.941	6.670	-25.211	-25.211	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.038	-0.027	7.203	-0.869	-0.869	0.000	0.000	0.000	0.000
56	A	58	GLN	0	-0.030	-0.017	9.650	0.570	0.570	0.000	0.000	0.000	0.000
57	A	59	PRO	0	0.021	0.041	12.294	0.827	0.827	0.000	0.000	0.000	0.000
58	A	60	SER	0	0.012	-0.027	15.264	0.143	0.143	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.849	-0.928	18.793	-12.184	-12.184	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.107	-0.047	21.904	0.448	0.448	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.916	-0.959	17.103	-14.417	-14.417	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.946	0.986	19.927	10.283	10.283	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.029	0.019	16.604	-0.295	-0.295	0.000	0.000	0.000	0.000
64	A	66	MET	0	-0.085	-0.009	20.590	0.549	0.549	0.000	0.000	0.000	0.000
65	A	67	THR	0	0.056	0.007	23.189	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	68	ASN	0	0.032	-0.020	26.435	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.921	-0.928	29.374	-8.861	-8.861	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.050	-0.038	26.830	0.023	0.023	0.000	0.000	0.000	0.000
69	A	71	ILE	0	0.024	0.011	26.591	-0.310	-0.310	0.000	0.000	0.000	0.000
70	A	72	ILE	0	0.016	0.015	24.986	0.336	0.336	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.010	-0.001	26.090	-0.255	-0.255	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.046	-0.030	26.995	-0.074	-0.074	0.000	0.000	0.000	0.000
73	A	75	GLN	0	-0.033	-0.027	21.172	0.088	0.088	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.842	0.922	22.640	9.494	9.494	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.014	0.005	19.293	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.917	0.946	23.474	12.047	12.047	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.017	0.013	22.483	-0.477	-0.477	0.000	0.000	0.000	0.000
78	A	80	SER	0	0.029	0.013	21.420	-0.184	-0.184	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.940	-0.982	19.823	-13.594	-13.594	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.042	-0.020	16.630	-0.468	-0.468	0.000	0.000	0.000	0.000
81	A	83	TYR	0	-0.040	-0.019	15.291	-1.058	-1.058	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.830	-0.891	9.456	-26.162	-26.162	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.980	-0.999	12.693	-20.343	-20.343	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.962	-0.990	9.167	-31.843	-31.843	0.000	0.000	0.000	0.000
85	A	87	ALA	0	-0.040	0.011	9.432	-1.828	-1.828	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.002	0.000	9.974	1.831	1.831	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.046	-0.032	11.611	-0.184	-0.184	0.000	0.000	0.000	0.000
88	A	90	PHE	0	0.076	0.020	13.383	0.297	0.297	0.000	0.000	0.000	0.000
89	A	91	PRO	0	-0.019	-0.010	15.204	0.172	0.172	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.047	0.025	17.180	0.422	0.422	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.040	0.013	19.908	0.441	0.441	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.041	0.020	23.102	-0.184	-0.184	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.059	0.045	26.584	0.229	0.229	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.003	-0.027	29.020	-0.300	-0.300	0.000	0.000	0.000	0.000
95	A	97	MET	0	-0.074	-0.054	28.605	0.045	0.045	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.037	-0.009	25.155	-0.346	-0.346	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.815	-0.914	25.146	-10.809	-10.809	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.778	-0.863	27.690	-9.728	-9.728	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.035	0.008	27.500	0.225	0.225	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.073	-0.051	27.936	-0.229	-0.229	0.000	0.000	0.000	0.000
101	A	103	ILE	0	0.009	-0.002	21.692	-0.205	-0.205	0.000	0.000	0.000	0.000
102	A	104	GLN	0	0.032	0.025	22.909	-0.165	-0.165	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.027	0.013	23.853	-0.281	-0.281	0.000	0.000	0.000	0.000
104	A	106	PHE	0	-0.045	-0.024	21.377	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.029	0.004	18.528	-0.194	-0.194	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.780	-0.858	20.961	-12.900	-12.900	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.071	-0.025	23.124	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.073	-0.046	19.758	0.081	0.081	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.765	0.877	19.970	13.735	13.735	0.000	0.000	0.000	0.000
110	A	112	MET	0	0.002	0.010	14.465	-0.469	-0.469	0.000	0.000	0.000	0.000
111	A	113	PRO	0	0.011	0.015	13.249	0.981	0.981	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.087	-0.070	15.484	-0.272	-0.272	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.005	-0.002	14.389	0.289	0.289	0.000	0.000	0.000	0.000
114	A	116	GLY	0	-0.014	-0.011	17.055	0.578	0.578	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.017	-0.003	20.589	-0.102	-0.102	0.000	0.000	0.000	0.000
116	A	118	ASN	0	0.029	0.022	23.874	0.249	0.249	0.000	0.000	0.000	0.000
117	A	119	ILE	0	0.008	0.019	25.396	0.314	0.314	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.012	0.008	28.238	0.276	0.276	0.000	0.000	0.000	0.000
119	A	121	SER	0	0.033	-0.008	27.877	0.146	0.146	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.015	-0.019	26.609	0.053	0.053	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.026	-0.011	29.031	0.300	0.300	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.028	-0.022	32.431	0.291	0.291	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.007	0.009	30.593	0.220	0.220	0.000	0.000	0.000	0.000
124	A	126	MET	0	-0.042	0.001	30.809	0.230	0.230	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.783	-0.822	33.362	-7.443	-7.443	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.847	0.890	37.027	7.785	7.785	0.000	0.000	0.000	0.000
127	A	129	ILE	0	-0.030	-0.015	38.771	0.113	0.113	0.000	0.000	0.000	0.000
128	A	130	THR	0	-0.051	-0.052	38.225	0.121	0.121	0.000	0.000	0.000	0.000
129	A	131	THR	0	0.041	0.007	35.863	-0.052	-0.052	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.012	-0.005	38.025	-0.141	-0.141	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.010	-0.008	41.296	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.015	-0.004	37.346	0.088	0.088	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.003	0.002	36.190	0.043	0.043	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.836	-0.879	40.262	-6.741	-6.741	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.075	-0.023	43.164	0.152	0.152	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.058	-0.037	39.773	0.072	0.072	0.000	0.000	0.000	0.000
137	A	139	THR	0	-0.076	-0.053	38.093	-0.132	-0.132	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.004	-0.014	41.473	0.140	0.140	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.022	0.005	36.951	0.079	0.079	0.000	0.000	0.000	0.000
140	A	142	PRO	0	-0.022	0.007	41.247	0.071	0.071	0.000	0.000	0.000	0.000
141	A	143	GLN	0	0.033	0.025	39.537	-0.263	-0.263	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.033	0.020	41.654	0.178	0.178	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.008	0.004	43.978	0.005	0.005	0.000	0.000	0.000	0.000
144	A	146	TYR	0	-0.062	-0.072	45.212	-0.047	-0.047	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.023	-0.007	47.362	0.103	0.103	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.014	0.016	46.540	-0.088	-0.088	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.001	-0.001	48.020	0.164	0.164	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.027	-0.010	47.251	-0.162	-0.162	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.913	-0.977	49.817	-5.883	-5.883	0.000	0.000	0.000	0.000
150	A	152	GLY	0	-0.047	-0.021	51.846	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.846	-0.924	52.046	-5.863	-5.863	0.000	0.000	0.000	0.000
152	A	154	PRO	0	-0.025	-0.012	55.754	0.028	0.028	0.000	0.000	0.000	0.000
153	A	155	LEU	0	0.050	0.010	55.940	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.959	-0.981	58.358	-4.851	-4.851	0.000	0.000	0.000	0.000
155	A	157	SER	0	0.039	0.004	58.907	0.031	0.031	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.806	0.927	51.980	5.893	5.893	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.026	-0.016	55.814	-0.043	-0.043	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.010	0.000	57.590	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.783	-0.873	53.231	-5.863	-5.863	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.020	-0.026	52.246	-0.054	-0.054	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.812	-0.876	54.622	-5.180	-5.180	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.990	-0.975	57.449	-5.200	-5.200	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.810	0.882	51.444	5.931	5.931	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.069	-0.018	49.691	-0.092	-0.092	0.000	0.000	0.000	0.000
165	A	167	ILE	0	-0.017	-0.008	52.644	0.140	0.140	0.000	0.000	0.000	0.000
166	A	168	TYR	0	-0.120	-0.057	52.671	-0.113	-0.113	0.000	0.000	0.000	0.000
167	A	169	PRO	0	0.041	0.008	50.275	0.039	0.039	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.014	-0.002	49.250	-0.070	-0.070	0.000	0.000	0.000	0.000
169	A	171	PHE	0	-0.005	-0.020	45.112	0.043	0.043	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.011	-0.008	46.756	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.882	0.921	40.450	7.194	7.194	0.000	0.000	0.000	0.000
172	A	174	PRO	0	0.002	0.007	41.975	0.076	0.076	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.033	-0.023	40.887	-0.124	-0.124	0.000	0.000	0.000	0.000
174	A	176	ASN	0	0.019	0.005	35.850	-0.358	-0.358	0.000	0.000	0.000	0.000
175	A	177	MET	0	-0.030	-0.009	38.009	0.160	0.160	0.000	0.000	0.000	0.000
176	A	178	GLY	0	-0.040	-0.024	38.278	-0.076	-0.076	0.000	0.000	0.000	0.000
177	A	179	SER	0	-0.045	-0.024	35.149	-0.037	-0.037	0.000	0.000	0.000	0.000
178	A	180	SER	0	0.003	-0.028	33.469	0.221	0.221	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.050	-0.010	36.382	0.133	0.133	0.000	0.000	0.000	0.000
180	A	182	GLY	0	-0.001	-0.001	38.866	0.151	0.151	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.022	0.004	39.502	0.018	0.018	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.048	-0.031	43.884	0.082	0.082	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.866	0.929	47.568	5.938	5.938	0.000	0.000	0.000	0.000
184	A	186	ALA	0	-0.055	-0.028	49.307	0.098	0.098	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.800	-0.901	52.709	-5.769	-5.769	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.056	-0.026	55.251	0.140	0.140	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.975	0.955	56.941	4.945	4.945	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.098	-0.061	58.262	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.733	-0.844	54.387	-5.497	-5.497	0.000	0.000	0.000	0.000
190	A	192	LEU	0	0.027	0.020	52.581	-0.095	-0.095	0.000	0.000	0.000	0.000
191	A	193	LYS	1	0.905	0.953	53.890	5.002	5.002	0.000	0.000	0.000	0.000
192	A	194	GLN	0	-0.048	-0.029	55.180	-0.068	-0.068	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.034	0.019	50.169	-0.061	-0.061	0.000	0.000	0.000	0.000
194	A	196	ILE	0	-0.002	-0.002	50.164	-0.111	-0.111	0.000	0.000	0.000	0.000
195	A	197	ALA	0	-0.025	-0.003	51.173	-0.051	-0.051	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.031	-0.016	48.117	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	199	ALA	0	0.030	0.011	46.777	-0.093	-0.093	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.055	0.010	46.865	-0.108	-0.108	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.844	0.937	48.914	5.807	5.807	0.000	0.000	0.000	0.000
200	A	202	TYR	0	-0.058	-0.023	42.821	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.789	-0.898	41.891	-7.349	-7.349	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.004	0.015	44.919	0.139	0.139	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.780	0.870	40.670	7.503	7.503	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.016	-0.001	44.589	-0.121	-0.121	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.032	0.027	41.879	0.076	0.076	0.000	0.000	0.000	0.000
206	A	208	ILE	0	-0.050	-0.030	45.503	0.043	0.043	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.782	-0.874	41.946	-7.290	-7.290	0.000	0.000	0.000	0.000
208	A	210	GLN	0	0.034	0.010	46.330	0.163	0.163	0.000	0.000	0.000	0.000
209	A	211	GLY	0	-0.015	-0.010	46.006	-0.152	-0.152	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.040	-0.018	44.142	0.142	0.142	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.937	-0.951	44.787	-6.532	-6.532	0.000	0.000	0.000	0.000
212	A	214	ALA	0	-0.034	-0.028	43.808	0.115	0.115	0.000	0.000	0.000	0.000
213	A	215	ARG	1	0.772	0.851	40.587	7.131	7.131	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.879	-0.934	36.913	-7.825	-7.825	0.000	0.000	0.000	0.000
215	A	217	ILE	0	-0.050	-0.033	35.321	-0.114	-0.114	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.795	-0.899	30.480	-9.409	-9.409	0.000	0.000	0.000	0.000
217	A	219	VAL	0	-0.024	-0.016	29.570	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.040	0.021	25.797	-0.091	-0.091	0.000	0.000	0.000	0.000
219	A	221	ILE	0	-0.024	-0.026	25.361	0.188	0.188	0.000	0.000	0.000	0.000
220	A	222	LEU	0	0.027	0.026	18.232	-0.261	-0.261	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.052	0.029	20.523	0.291	0.291	0.000	0.000	0.000	0.000
222	A	224	ASN	0	-0.037	-0.035	18.578	0.649	0.649	0.000	0.000	0.000	0.000
223	A	225	THR	0	0.013	0.009	22.449	0.613	0.613	0.000	0.000	0.000	0.000
224	A	226	ASP	-1	-0.897	-0.944	22.893	-11.586	-11.586	0.000	0.000	0.000	0.000
225	A	227	VAL	0	-0.009	0.008	23.672	-0.318	-0.318	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.820	0.910	23.083	12.417	12.417	0.000	0.000	0.000	0.000
227	A	229	THR	0	0.033	0.005	25.711	-0.078	-0.078	0.000	0.000	0.000	0.000
228	A	230	THR	0	0.031	0.024	25.295	-0.044	-0.044	0.000	0.000	0.000	0.000
229	A	231	LEU	0	-0.072	-0.062	27.890	0.334	0.334	0.000	0.000	0.000	0.000
230	A	232	PRO	0	0.021	0.005	30.236	-0.229	-0.229	0.000	0.000	0.000	0.000
231	A	233	GLY	0	0.041	0.030	31.583	0.039	0.039	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.847	-0.891	32.527	-7.477	-7.477	0.000	0.000	0.000	0.000
233	A	235	ILE	0	0.055	0.046	32.129	-0.155	-0.155	0.000	0.000	0.000	0.000
234	A	236	VAL	0	-0.062	-0.048	35.715	0.372	0.372	0.000	0.000	0.000	0.000
235	A	254	THR	0	-0.041	-0.033	35.089	-0.127	-0.127	0.000	0.000	0.000	0.000
236	A	255	MET	0	0.015	0.027	29.557	-0.076	-0.076	0.000	0.000	0.000	0.000
237	A	256	ALA	0	-0.019	0.010	33.709	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	257	ILE	0	-0.003	0.021	28.279	-0.052	-0.052	0.000	0.000	0.000	0.000
239	A	258	PRO	0	-0.025	-0.028	31.773	-0.102	-0.102	0.000	0.000	0.000	0.000
240	A	259	ALA	0	-0.003	-0.009	33.004	0.187	0.187	0.000	0.000	0.000	0.000
241	A	260	GLU	-1	-0.964	-0.973	36.125	-7.155	-7.155	0.000	0.000	0.000	0.000
242	A	261	ILE	0	-0.021	-0.029	36.956	0.182	0.182	0.000	0.000	0.000	0.000
243	A	262	ASP	-1	-0.843	-0.924	40.543	-6.951	-6.951	0.000	0.000	0.000	0.000
244	A	263	PRO	0	0.026	-0.001	39.811	-0.141	-0.141	0.000	0.000	0.000	0.000
245	A	264	VAL	0	-0.015	-0.004	39.965	-0.159	-0.159	0.000	0.000	0.000	0.000
246	A	265	ILE	0	0.009	-0.005	39.766	-0.058	-0.058	0.000	0.000	0.000	0.000
247	A	266	VAL	0	-0.003	0.001	35.077	-0.191	-0.191	0.000	0.000	0.000	0.000
248	A	267	GLU	-1	-0.952	-0.980	36.116	-7.965	-7.965	0.000	0.000	0.000	0.000
249	A	268	LYS	1	0.955	0.977	37.090	6.822	6.822	0.000	0.000	0.000	0.000
250	A	269	MET	0	-0.016	0.009	35.437	-0.125	-0.125	0.000	0.000	0.000	0.000
251	A	270	ARG	1	0.894	0.954	29.294	9.530	9.530	0.000	0.000	0.000	0.000
252	A	271	ASP	-1	-0.904	-0.963	33.012	-8.659	-8.659	0.000	0.000	0.000	0.000
253	A	272	TYR	0	-0.015	-0.018	35.027	0.002	0.002	0.000	0.000	0.000	0.000
254	A	273	ALA	0	0.054	0.033	30.977	-0.064	-0.064	0.000	0.000	0.000	0.000
255	A	274	ALA	0	0.010	0.003	30.347	-0.225	-0.225	0.000	0.000	0.000	0.000
256	A	275	THR	0	-0.031	-0.020	31.371	-0.188	-0.188	0.000	0.000	0.000	0.000
257	A	276	ALA	0	-0.002	0.019	33.265	0.000	0.000	0.000	0.000	0.000	0.000
258	A	277	PHE	0	0.032	0.008	24.080	0.075	0.075	0.000	0.000	0.000	0.000
259	A	278	ARG	1	0.898	0.930	29.839	9.252	9.252	0.000	0.000	0.000	0.000
260	A	279	THR	0	-0.062	-0.034	31.101	0.085	0.085	0.000	0.000	0.000	0.000
261	A	280	LEU	0	-0.016	-0.007	31.551	0.112	0.112	0.000	0.000	0.000	0.000
262	A	281	GLY	0	-0.005	0.006	29.665	-0.108	-0.108	0.000	0.000	0.000	0.000
263	A	282	CYS	0	-0.063	-0.013	26.706	-0.201	-0.201	0.000	0.000	0.000	0.000
264	A	283	CYS	0	-0.054	-0.015	22.348	0.053	0.053	0.000	0.000	0.000	0.000
265	A	284	GLY	0	0.045	0.019	19.905	0.018	0.018	0.000	0.000	0.000	0.000
266	A	285	LEU	0	0.021	0.012	19.580	-0.199	-0.199	0.000	0.000	0.000	0.000
267	A	286	SER	0	-0.023	-0.029	22.398	0.433	0.433	0.000	0.000	0.000	0.000
268	A	287	ARG	1	0.725	0.844	25.684	9.364	9.364	0.000	0.000	0.000	0.000
269	A	288	CYS	0	-0.046	0.004	27.920	0.185	0.185	0.000	0.000	0.000	0.000
270	A	289	ASP	-1	-0.744	-0.837	31.557	-9.295	-9.295	0.000	0.000	0.000	0.000
271	A	290	PHE	0	0.028	-0.020	33.805	0.183	0.183	0.000	0.000	0.000	0.000
272	A	291	PHE	0	0.039	0.019	37.344	0.011	0.011	0.000	0.000	0.000	0.000
273	A	292	LEU	0	-0.031	-0.016	40.735	0.018	0.018	0.000	0.000	0.000	0.000
274	A	293	THR	0	0.014	-0.021	42.680	0.011	0.011	0.000	0.000	0.000	0.000
275	A	294	GLU	-1	-0.906	-0.957	46.430	-6.025	-6.025	0.000	0.000	0.000	0.000
276	A	295	ASP	-1	-0.875	-0.903	48.968	-5.999	-5.999	0.000	0.000	0.000	0.000
277	A	296	GLY	0	-0.027	-0.015	46.109	0.025	0.025	0.000	0.000	0.000	0.000
278	A	297	LYS	1	0.773	0.883	46.102	5.941	5.941	0.000	0.000	0.000	0.000
279	A	298	VAL	0	0.021	0.006	39.758	-0.042	-0.042	0.000	0.000	0.000	0.000
280	A	299	TYR	0	-0.051	-0.026	41.824	0.134	0.134	0.000	0.000	0.000	0.000
281	A	300	LEU	0	0.001	-0.009	35.004	-0.139	-0.139	0.000	0.000	0.000	0.000
282	A	301	ASN	0	-0.032	-0.018	37.317	0.255	0.255	0.000	0.000	0.000	0.000
283	A	302	GLU	-1	-0.839	-0.938	34.093	-8.182	-8.182	0.000	0.000	0.000	0.000
284	A	303	LEU	0	-0.030	-0.005	29.858	-0.142	-0.142	0.000	0.000	0.000	0.000
285	A	304	ASN	0	0.041	0.025	28.248	-0.292	-0.292	0.000	0.000	0.000	0.000
286	A	305	THR	0	0.060	0.012	25.792	-0.207	-0.207	0.000	0.000	0.000	0.000
287	A	306	MET	0	-0.052	-0.010	19.834	-0.736	-0.736	0.000	0.000	0.000	0.000
288	A	307	PRO	0	0.036	0.039	23.046	0.263	0.263	0.000	0.000	0.000	0.000
289	A	308	GLY	0	-0.020	-0.018	23.350	-0.406	-0.406	0.000	0.000	0.000	0.000
290	A	309	PHE	0	0.021	-0.015	18.257	-0.175	-0.175	0.000	0.000	0.000	0.000
291	A	310	THR	0	0.024	0.013	21.449	-0.195	-0.195	0.000	0.000	0.000	0.000
292	A	311	GLN	0	-0.006	-0.018	23.352	-0.281	-0.281	0.000	0.000	0.000	0.000
293	A	312	TRP	0	0.009	-0.003	25.056	-0.041	-0.041	0.000	0.000	0.000	0.000
294	A	313	SER	0	-0.031	0.005	24.873	0.243	0.243	0.000	0.000	0.000	0.000
295	A	314	MET	0	0.085	0.018	25.301	-0.377	-0.377	0.000	0.000	0.000	0.000
296	A	315	TYR	0	-0.029	-0.006	20.075	-0.187	-0.187	0.000	0.000	0.000	0.000
297	A	316	PRO	0	0.021	0.001	19.991	-0.110	-0.110	0.000	0.000	0.000	0.000
298	A	317	LEU	0	0.032	0.023	21.710	-0.132	-0.132	0.000	0.000	0.000	0.000
299	A	318	LEU	0	-0.017	0.000	24.533	0.147	0.147	0.000	0.000	0.000	0.000
300	A	319	TRP	0	-0.006	-0.015	20.947	0.190	0.190	0.000	0.000	0.000	0.000
301	A	320	GLU	-1	-0.842	-0.920	20.031	-13.921	-13.921	0.000	0.000	0.000	0.000
302	A	321	ASN	0	-0.037	-0.012	22.780	0.247	0.247	0.000	0.000	0.000	0.000
303	A	322	MET	0	-0.097	-0.018	24.109	0.469	0.469	0.000	0.000	0.000	0.000
304	A	323	GLY	0	-0.021	-0.005	23.034	-0.065	-0.065	0.000	0.000	0.000	0.000
305	A	324	LEU	0	-0.089	-0.039	16.803	-0.529	-0.529	0.000	0.000	0.000	0.000
306	A	325	SER	0	0.041	0.022	15.989	-0.056	-0.056	0.000	0.000	0.000	0.000
307	A	326	TYR	0	0.043	-0.002	16.418	-0.737	-0.737	0.000	0.000	0.000	0.000
308	A	327	SER	0	0.034	0.013	11.354	0.042	0.042	0.000	0.000	0.000	0.000
309	A	328	VAL	0	0.000	-0.002	11.679	-1.168	-1.168	0.000	0.000	0.000	0.000
310	A	329	LEU	0	-0.064	-0.024	13.379	-0.119	-0.119	0.000	0.000	0.000	0.000
311	A	330	ILE	0	-0.005	-0.006	10.569	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	331	GLU	-1	-0.852	-0.925	8.129	-26.444	-26.444	0.000	0.000	0.000	0.000
313	A	332	GLU	-1	-0.891	-0.948	10.654	-18.546	-18.546	0.000	0.000	0.000	0.000
314	A	333	LEU	0	-0.039	-0.015	13.931	0.483	0.483	0.000	0.000	0.000	0.000
315	A	334	VAL	0	0.020	0.007	8.704	0.453	0.453	0.000	0.000	0.000	0.000
316	A	335	SER	0	-0.034	-0.018	11.322	-0.831	-0.831	0.000	0.000	0.000	0.000
317	A	336	LEU	0	-0.030	-0.019	12.341	0.775	0.775	0.000	0.000	0.000	0.000
318	A	337	ALA	0	0.013	0.014	13.984	0.744	0.744	0.000	0.000	0.000	0.000
319	A	338	LYS	1	0.855	0.900	7.794	31.715	31.715	0.000	0.000	0.000	0.000
320	A	339	GLU	-1	-0.830	-0.881	14.144	-14.512	-14.512	0.000	0.000	0.000	0.000
321	A	340	MET	0	-0.057	-0.053	16.703	1.273	1.273	0.000	0.000	0.000	0.000
322	A	341	PHE	0	-0.028	-0.013	15.888	0.899	0.899	0.000	0.000	0.000	0.000
323	A	342	ASP	-1	-0.840	-0.923	15.250	-19.157	-19.157	0.000	0.000	0.000	0.000
324	A	343	LYS	1	0.892	0.968	18.305	13.407	13.407	0.000	0.000	0.000	0.000
325	A	344	ARG	1	0.779	0.881	20.584	14.438	14.438	0.000	0.000	0.000	0.000
326	A	345	GLU	-1	-0.808	-0.866	19.306	-13.927	-13.927	0.000	0.000	0.000	0.000
327	A	346	SER	0	-0.176	-0.094	21.600	1.077	1.077	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)