FMO DATABASE

FMODB ID: N9Q5Q

Calculation Name: 1QMB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QMB

Chain ID: A

ChEMBL ID:

UniProt ID: P01009

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	326
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4900628.728405
FMO2-HF: Nuclear repulsion	4773417.153211
FMO2-HF: Total energy	-127211.575194
FMO2-MP2: Total energy	-127587.25804

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:25:LYS)

Summations of interaction energy for fragment #1(A:25: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.
-241.38	-238.193	16.954	-10.486	-9.656	-0.1

Interaction energy analysis for fragmet #1(A:25:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.873 / q_NPA : 0.919

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	27	THR	0	-0.016	-0.004	2.737	-0.239	3.356	0.088	-1.843	-1.841	0.003
4	A	28	PRO	0	0.005	0.004	3.380	1.841	2.206	0.006	-0.078	-0.293	0.000
5	A	29	ASN	0	0.006	-0.002	5.937	-1.176	-1.176	0.000	0.000	0.000	0.000
6	A	30	LEU	0	0.024	0.013	7.464	2.296	2.296	0.000	0.000	0.000	0.000
7	A	31	ALA	0	-0.038	-0.009	8.476	1.682	1.682	0.000	0.000	0.000	0.000
8	A	32	GLU	-1	-0.781	-0.920	10.283	-15.306	-15.306	0.000	0.000	0.000	0.000
9	A	33	PHE	0	0.027	0.046	11.710	1.252	1.252	0.000	0.000	0.000	0.000
10	A	34	ALA	0	-0.053	-0.037	13.031	1.159	1.159	0.000	0.000	0.000	0.000
11	A	35	PHE	0	-0.001	-0.013	13.305	1.028	1.028	0.000	0.000	0.000	0.000
12	A	36	SER	0	-0.021	-0.008	15.749	0.853	0.853	0.000	0.000	0.000	0.000
13	A	37	LEU	0	0.029	0.006	17.531	0.757	0.757	0.000	0.000	0.000	0.000
14	A	38	TYR	0	-0.076	-0.071	18.758	0.588	0.588	0.000	0.000	0.000	0.000
15	A	39	ARG	1	0.829	0.893	17.111	14.143	14.143	0.000	0.000	0.000	0.000
16	A	40	GLN	0	-0.003	0.010	22.244	0.873	0.873	0.000	0.000	0.000	0.000
17	A	41	LEU	0	-0.043	-0.022	22.260	0.504	0.504	0.000	0.000	0.000	0.000
18	A	42	ALA	0	-0.027	-0.017	24.775	0.391	0.391	0.000	0.000	0.000	0.000
19	A	43	HIS	0	-0.058	-0.014	26.541	0.299	0.299	0.000	0.000	0.000	0.000
20	A	44	GLN	0	-0.013	-0.009	28.138	0.131	0.131	0.000	0.000	0.000	0.000
21	A	45	SER	0	-0.042	-0.008	29.908	0.477	0.477	0.000	0.000	0.000	0.000
22	A	47	SER	0	0.009	-0.001	32.346	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	48	THR	0	-0.028	-0.021	31.206	0.211	0.211	0.000	0.000	0.000	0.000
24	A	49	ASN	0	0.005	0.012	29.223	-0.218	-0.218	0.000	0.000	0.000	0.000
25	A	50	ILE	0	0.018	0.014	23.414	-0.068	-0.068	0.000	0.000	0.000	0.000
26	A	51	PHE	0	-0.034	-0.023	21.491	-0.121	-0.121	0.000	0.000	0.000	0.000
27	A	52	PHE	0	0.015	0.000	17.387	0.145	0.145	0.000	0.000	0.000	0.000
28	A	53	SER	0	0.039	0.018	17.329	-0.458	-0.458	0.000	0.000	0.000	0.000
29	A	54	PRO	0	0.017	0.005	13.446	-0.295	-0.295	0.000	0.000	0.000	0.000
30	A	55	VAL	0	0.040	0.018	11.171	-0.467	-0.467	0.000	0.000	0.000	0.000
31	A	56	SER	0	-0.054	-0.021	13.428	-0.380	-0.380	0.000	0.000	0.000	0.000
32	A	57	ILE	0	0.059	0.017	16.899	-0.193	-0.193	0.000	0.000	0.000	0.000
33	A	58	ALA	0	0.011	0.009	12.227	-0.171	-0.171	0.000	0.000	0.000	0.000
34	A	59	THR	0	-0.030	-0.030	11.645	-0.438	-0.438	0.000	0.000	0.000	0.000
35	A	60	ALA	0	0.025	0.022	13.623	-0.227	-0.227	0.000	0.000	0.000	0.000
36	A	61	PHE	0	0.022	0.006	16.508	0.441	0.441	0.000	0.000	0.000	0.000
37	A	62	ALA	0	-0.005	-0.002	11.527	-0.240	-0.240	0.000	0.000	0.000	0.000
38	A	63	MET	0	-0.020	0.014	13.603	-0.939	-0.939	0.000	0.000	0.000	0.000
39	A	64	LEU	0	0.017	0.007	15.601	0.281	0.281	0.000	0.000	0.000	0.000
40	A	65	SER	0	-0.038	-0.032	14.070	-0.145	-0.145	0.000	0.000	0.000	0.000
41	A	66	LEU	0	0.018	0.013	12.554	-0.137	-0.137	0.000	0.000	0.000	0.000
42	A	67	GLY	0	-0.020	-0.015	16.012	0.309	0.309	0.000	0.000	0.000	0.000
43	A	68	THR	0	-0.106	-0.035	18.325	1.095	1.095	0.000	0.000	0.000	0.000
44	A	69	LYS	1	0.934	0.970	18.537	12.988	12.988	0.000	0.000	0.000	0.000
45	A	70	ALA	0	0.027	0.005	20.263	0.411	0.411	0.000	0.000	0.000	0.000
46	A	71	ASP	-1	-0.715	-0.849	19.373	-13.333	-13.333	0.000	0.000	0.000	0.000
47	A	72	THR	0	-0.059	-0.030	19.890	-0.500	-0.500	0.000	0.000	0.000	0.000
48	A	73	HIS	0	-0.023	-0.023	13.200	-0.930	-0.930	0.000	0.000	0.000	0.000
49	A	74	ASP	-1	-0.836	-0.917	15.250	-19.166	-19.166	0.000	0.000	0.000	0.000
50	A	75	GLU	-1	-0.750	-0.877	16.028	-13.865	-13.865	0.000	0.000	0.000	0.000
51	A	76	ILE	0	-0.018	-0.008	15.279	0.027	0.027	0.000	0.000	0.000	0.000
52	A	77	LEU	0	-0.020	-0.027	10.237	-0.689	-0.689	0.000	0.000	0.000	0.000
53	A	78	GLU	-1	-0.921	-0.964	12.385	-19.702	-19.702	0.000	0.000	0.000	0.000
54	A	79	GLY	0	0.034	0.031	14.304	0.111	0.111	0.000	0.000	0.000	0.000
55	A	80	LEU	0	-0.139	-0.069	12.181	0.381	0.381	0.000	0.000	0.000	0.000
56	A	81	ASN	0	-0.034	-0.027	11.487	-0.908	-0.908	0.000	0.000	0.000	0.000
57	A	82	PHE	0	-0.006	-0.004	5.491	-3.219	-3.219	0.000	0.000	0.000	0.000
58	A	83	ASN	0	0.008	-0.003	9.380	2.586	2.586	0.000	0.000	0.000	0.000
59	A	84	LEU	0	0.030	0.017	9.970	-2.518	-2.518	0.000	0.000	0.000	0.000
60	A	85	THR	0	-0.071	-0.013	10.299	-1.418	-1.418	0.000	0.000	0.000	0.000
61	A	86	GLU	-1	-0.879	-0.944	8.683	-24.848	-24.848	0.000	0.000	0.000	0.000
62	A	87	ILE	0	-0.065	-0.024	2.835	-5.884	-5.097	0.227	-0.202	-0.813	-0.002
63	A	88	PRO	0	0.040	0.023	5.137	2.321	2.321	0.000	0.000	0.000	0.000
64	A	89	GLU	-1	-0.745	-0.885	5.820	-31.468	-31.468	0.000	0.000	0.000	0.000
65	A	90	ALA	0	-0.045	-0.021	7.253	-1.569	-1.569	0.000	0.000	0.000	0.000
66	A	91	ALA	0	0.016	-0.012	2.310	-4.305	-4.228	1.606	-0.546	-1.137	-0.005
67	A	92	ILE	0	-0.011	0.015	3.503	-8.200	-7.409	0.018	-0.390	-0.419	-0.003
68	A	93	HIS	1	0.816	0.885	5.494	29.164	29.164	0.000	0.000	0.000	0.000
69	A	94	GLU	-1	-0.859	-0.902	1.701	-124.572	-127.374	15.007	-7.359	-4.845	-0.093
70	A	95	GLY	0	0.013	0.010	3.908	-0.097	0.147	0.003	-0.057	-0.190	0.000
71	A	96	PHE	0	0.006	-0.026	4.394	6.328	6.458	-0.001	-0.011	-0.118	0.000
72	A	97	GLN	0	-0.003	0.021	7.737	1.037	1.037	0.000	0.000	0.000	0.000
73	A	98	GLU	-1	-0.780	-0.887	5.917	-27.480	-27.480	0.000	0.000	0.000	0.000
74	A	99	LEU	0	-0.042	0.001	6.312	3.196	3.196	0.000	0.000	0.000	0.000
75	A	100	LEU	0	0.015	-0.003	7.885	2.348	2.348	0.000	0.000	0.000	0.000
76	A	101	ARG	1	0.858	0.926	10.632	26.758	26.758	0.000	0.000	0.000	0.000
77	A	102	THR	0	-0.036	-0.035	9.127	1.506	1.506	0.000	0.000	0.000	0.000
78	A	103	LEU	0	-0.069	-0.037	10.788	1.428	1.428	0.000	0.000	0.000	0.000
79	A	104	ASN	0	-0.034	-0.017	13.101	2.012	2.012	0.000	0.000	0.000	0.000
80	A	105	GLN	0	-0.034	-0.007	14.988	0.166	0.166	0.000	0.000	0.000	0.000
81	A	106	PRO	0	-0.008	0.009	16.415	-0.105	-0.105	0.000	0.000	0.000	0.000
82	A	107	ASP	-1	-0.816	-0.892	18.078	-12.579	-12.579	0.000	0.000	0.000	0.000
83	A	108	SER	0	-0.084	-0.034	19.567	0.799	0.799	0.000	0.000	0.000	0.000
84	A	109	GLN	0	-0.110	-0.078	22.681	0.701	0.701	0.000	0.000	0.000	0.000
85	A	110	LEU	0	-0.028	-0.011	17.668	0.294	0.294	0.000	0.000	0.000	0.000
86	A	111	GLN	0	-0.037	-0.014	21.471	0.017	0.017	0.000	0.000	0.000	0.000
87	A	112	LEU	0	-0.001	-0.011	14.708	0.140	0.140	0.000	0.000	0.000	0.000
88	A	113	THR	0	-0.007	-0.003	18.840	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	114	THR	0	0.005	-0.007	15.303	-0.187	-0.187	0.000	0.000	0.000	0.000
90	A	115	GLY	0	0.036	0.037	18.087	-0.345	-0.345	0.000	0.000	0.000	0.000
91	A	116	ASN	0	0.003	0.001	15.395	0.491	0.491	0.000	0.000	0.000	0.000
92	A	117	GLY	0	0.057	0.043	19.735	0.036	0.036	0.000	0.000	0.000	0.000
93	A	118	LEU	0	-0.026	-0.020	22.106	-0.083	-0.083	0.000	0.000	0.000	0.000
94	A	119	PHE	0	0.002	-0.008	24.393	0.291	0.291	0.000	0.000	0.000	0.000
95	A	120	LEU	0	0.024	-0.001	25.814	-0.091	-0.091	0.000	0.000	0.000	0.000
96	A	121	SER	0	0.033	0.014	29.604	0.279	0.279	0.000	0.000	0.000	0.000
97	A	122	GLU	-1	-0.882	-0.957	33.004	-8.405	-8.405	0.000	0.000	0.000	0.000
98	A	123	GLY	0	-0.048	-0.010	34.758	-0.064	-0.064	0.000	0.000	0.000	0.000
99	A	124	LEU	0	-0.019	-0.006	28.670	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	125	LYS	1	0.838	0.913	30.706	9.792	9.792	0.000	0.000	0.000	0.000
101	A	126	LEU	0	-0.003	0.004	24.434	-0.195	-0.195	0.000	0.000	0.000	0.000
102	A	127	VAL	0	0.046	0.038	22.813	0.267	0.267	0.000	0.000	0.000	0.000
103	A	128	ASP	-1	-0.917	-0.956	22.836	-12.821	-12.821	0.000	0.000	0.000	0.000
104	A	129	LYS	1	0.910	0.933	14.885	19.263	19.263	0.000	0.000	0.000	0.000
105	A	130	PHE	0	0.033	0.016	18.712	-0.848	-0.848	0.000	0.000	0.000	0.000
106	A	131	LEU	0	-0.003	-0.005	19.031	-0.625	-0.625	0.000	0.000	0.000	0.000
107	A	132	GLU	-1	-0.961	-0.996	18.410	-15.722	-15.722	0.000	0.000	0.000	0.000
108	A	133	ASP	-1	-0.802	-0.890	14.685	-21.870	-21.870	0.000	0.000	0.000	0.000
109	A	134	VAL	0	0.018	0.025	15.034	-1.118	-1.118	0.000	0.000	0.000	0.000
110	A	135	LYS	1	0.942	0.983	16.600	14.305	14.305	0.000	0.000	0.000	0.000
111	A	136	LYS	1	0.829	0.932	12.882	21.756	21.756	0.000	0.000	0.000	0.000
112	A	137	LEU	0	-0.063	-0.045	9.164	-0.636	-0.636	0.000	0.000	0.000	0.000
113	A	138	TYR	0	0.025	0.001	11.042	-1.853	-1.853	0.000	0.000	0.000	0.000
114	A	139	HIS	0	-0.062	-0.019	11.881	1.950	1.950	0.000	0.000	0.000	0.000
115	A	140	SER	0	-0.022	-0.008	16.673	0.858	0.858	0.000	0.000	0.000	0.000
116	A	141	GLU	-1	-0.900	-0.924	19.301	-12.495	-12.495	0.000	0.000	0.000	0.000
117	A	142	ALA	0	-0.014	-0.020	23.017	-0.174	-0.174	0.000	0.000	0.000	0.000
118	A	143	PHE	0	-0.032	-0.009	25.498	0.325	0.325	0.000	0.000	0.000	0.000
119	A	144	THR	0	-0.002	0.011	29.239	-0.206	-0.206	0.000	0.000	0.000	0.000
120	A	145	VAL	0	0.019	0.027	32.042	0.297	0.297	0.000	0.000	0.000	0.000
121	A	146	ASN	0	0.021	-0.007	34.339	-0.041	-0.041	0.000	0.000	0.000	0.000
122	A	147	PHE	0	0.007	-0.019	30.615	0.127	0.127	0.000	0.000	0.000	0.000
123	A	148	GLY	0	0.042	0.029	36.804	0.095	0.095	0.000	0.000	0.000	0.000
124	A	149	ASP	-1	-0.890	-0.937	39.932	-7.352	-7.352	0.000	0.000	0.000	0.000
125	A	150	THR	0	-0.052	-0.051	37.696	-0.121	-0.121	0.000	0.000	0.000	0.000
126	A	151	GLU	-1	-0.826	-0.903	38.098	-7.841	-7.841	0.000	0.000	0.000	0.000
127	A	152	GLU	-1	-0.748	-0.841	38.226	-8.249	-8.249	0.000	0.000	0.000	0.000
128	A	153	ALA	0	-0.049	-0.026	34.639	-0.225	-0.225	0.000	0.000	0.000	0.000
129	A	154	LYS	1	0.824	0.903	33.832	7.700	7.700	0.000	0.000	0.000	0.000
130	A	155	LYS	1	0.817	0.902	34.104	7.927	7.927	0.000	0.000	0.000	0.000
131	A	156	GLN	0	-0.047	-0.034	32.786	-0.352	-0.352	0.000	0.000	0.000	0.000
132	A	157	ILE	0	-0.026	-0.002	28.479	-0.291	-0.291	0.000	0.000	0.000	0.000
133	A	158	ASN	0	0.000	-0.014	29.733	-0.514	-0.514	0.000	0.000	0.000	0.000
134	A	159	ASP	-1	-0.850	-0.911	31.289	-8.824	-8.824	0.000	0.000	0.000	0.000
135	A	160	TYR	0	-0.144	-0.093	23.112	-0.189	-0.189	0.000	0.000	0.000	0.000
136	A	161	VAL	0	0.008	-0.011	25.815	-0.328	-0.328	0.000	0.000	0.000	0.000
137	A	162	GLU	-1	-0.900	-0.926	27.431	-8.913	-8.913	0.000	0.000	0.000	0.000
138	A	163	LYS	1	0.942	0.959	29.262	9.799	9.799	0.000	0.000	0.000	0.000
139	A	164	GLY	0	0.022	0.010	25.179	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	165	THR	0	-0.118	-0.079	24.193	-0.145	-0.145	0.000	0.000	0.000	0.000
141	A	166	GLN	0	-0.029	-0.026	25.711	0.523	0.523	0.000	0.000	0.000	0.000
142	A	167	GLY	0	0.045	0.028	29.089	0.254	0.254	0.000	0.000	0.000	0.000
143	A	168	LYS	1	0.778	0.874	27.301	9.707	9.707	0.000	0.000	0.000	0.000
144	A	169	ILE	0	-0.112	-0.058	25.183	0.183	0.183	0.000	0.000	0.000	0.000
145	A	170	VAL	0	0.039	0.023	29.334	-0.095	-0.095	0.000	0.000	0.000	0.000
146	A	171	ASP	-1	-0.833	-0.909	31.782	-8.469	-8.469	0.000	0.000	0.000	0.000
147	A	172	LEU	0	-0.044	-0.021	26.235	0.080	0.080	0.000	0.000	0.000	0.000
148	A	173	VAL	0	-0.012	0.002	30.081	0.019	0.019	0.000	0.000	0.000	0.000
149	A	174	LYS	1	0.852	0.920	32.343	8.470	8.470	0.000	0.000	0.000	0.000
150	A	175	GLU	-1	-0.830	-0.895	34.910	-7.815	-7.815	0.000	0.000	0.000	0.000
151	A	176	LEU	0	-0.050	-0.018	32.272	-0.344	-0.344	0.000	0.000	0.000	0.000
152	A	177	ASP	-1	-0.864	-0.941	34.567	-8.409	-8.409	0.000	0.000	0.000	0.000
153	A	178	ARG	1	0.844	0.902	36.220	7.859	7.859	0.000	0.000	0.000	0.000
154	A	179	ASP	-1	-0.922	-0.951	37.211	-8.105	-8.105	0.000	0.000	0.000	0.000
155	A	180	THR	0	-0.118	-0.067	31.327	-0.305	-0.305	0.000	0.000	0.000	0.000
156	A	181	VAL	0	0.032	0.023	30.072	0.031	0.031	0.000	0.000	0.000	0.000
157	A	182	PHE	0	-0.010	-0.023	23.689	-0.139	-0.139	0.000	0.000	0.000	0.000
158	A	183	ALA	0	-0.011	0.009	27.250	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	184	LEU	0	-0.024	-0.014	19.397	-0.080	-0.080	0.000	0.000	0.000	0.000
160	A	185	VAL	0	-0.012	0.004	22.793	-0.099	-0.099	0.000	0.000	0.000	0.000
161	A	186	ASN	0	0.019	0.006	16.722	-0.039	-0.039	0.000	0.000	0.000	0.000
162	A	187	TYR	0	0.001	0.044	20.421	0.523	0.523	0.000	0.000	0.000	0.000
163	A	188	ILE	0	-0.023	-0.007	15.837	-0.644	-0.644	0.000	0.000	0.000	0.000
164	A	189	PHE	0	-0.012	-0.009	19.807	0.561	0.561	0.000	0.000	0.000	0.000
165	A	190	PHE	0	-0.007	0.001	18.051	-0.470	-0.470	0.000	0.000	0.000	0.000
166	A	191	LYS	1	0.895	0.941	21.264	9.975	9.975	0.000	0.000	0.000	0.000
167	A	192	GLY	0	0.042	0.027	22.752	-0.225	-0.225	0.000	0.000	0.000	0.000
168	A	193	LYS	1	0.958	0.976	23.680	9.797	9.797	0.000	0.000	0.000	0.000
169	A	194	TRP	0	0.022	0.007	22.864	-0.431	-0.431	0.000	0.000	0.000	0.000
170	A	195	GLU	-1	-0.840	-0.916	23.392	-10.307	-10.307	0.000	0.000	0.000	0.000
171	A	196	ARG	1	0.768	0.854	25.832	9.751	9.751	0.000	0.000	0.000	0.000
172	A	197	PRO	0	-0.003	0.001	29.260	0.025	0.025	0.000	0.000	0.000	0.000
173	A	198	PHE	0	-0.004	0.007	29.090	0.111	0.111	0.000	0.000	0.000	0.000
174	A	199	GLU	-1	-0.831	-0.902	33.822	-6.938	-6.938	0.000	0.000	0.000	0.000
175	A	200	VAL	0	-0.015	-0.034	37.252	0.016	0.016	0.000	0.000	0.000	0.000
176	A	201	LYS	1	0.781	0.893	38.831	6.761	6.761	0.000	0.000	0.000	0.000
177	A	202	ASP	-1	-0.859	-0.938	38.664	-6.787	-6.787	0.000	0.000	0.000	0.000
178	A	203	THR	0	-0.105	-0.051	36.949	-0.044	-0.044	0.000	0.000	0.000	0.000
179	A	204	GLU	-1	-0.857	-0.894	39.227	-6.245	-6.245	0.000	0.000	0.000	0.000
180	A	205	GLU	-1	-0.964	-0.988	40.215	-6.575	-6.575	0.000	0.000	0.000	0.000
181	A	206	GLU	-1	-0.853	-0.922	39.404	-6.461	-6.461	0.000	0.000	0.000	0.000
182	A	207	ASP	-1	-0.846	-0.894	40.862	-6.446	-6.446	0.000	0.000	0.000	0.000
183	A	208	PHE	0	-0.035	-0.009	32.276	-0.192	-0.192	0.000	0.000	0.000	0.000
184	A	209	HIS	0	0.013	-0.007	37.515	0.096	0.096	0.000	0.000	0.000	0.000
185	A	210	VAL	0	-0.017	0.007	36.056	-0.190	-0.190	0.000	0.000	0.000	0.000
186	A	211	ASP	-1	-0.841	-0.897	36.690	-7.303	-7.303	0.000	0.000	0.000	0.000
187	A	212	GLN	0	-0.079	-0.038	39.375	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	213	VAL	0	-0.061	-0.056	41.358	0.164	0.164	0.000	0.000	0.000	0.000
189	A	214	THR	0	-0.033	-0.025	40.988	0.169	0.169	0.000	0.000	0.000	0.000
190	A	215	THR	0	-0.050	-0.029	40.801	-0.222	-0.222	0.000	0.000	0.000	0.000
191	A	216	VAL	0	-0.001	-0.007	39.467	0.127	0.127	0.000	0.000	0.000	0.000
192	A	217	LYS	1	0.884	0.941	40.386	6.264	6.264	0.000	0.000	0.000	0.000
193	A	218	VAL	0	-0.015	-0.022	35.448	-0.097	-0.097	0.000	0.000	0.000	0.000
194	A	219	PRO	0	-0.013	-0.006	37.028	0.046	0.046	0.000	0.000	0.000	0.000
195	A	220	MET	0	0.008	0.010	35.383	-0.335	-0.335	0.000	0.000	0.000	0.000
196	A	221	MET	0	-0.020	0.006	30.108	0.145	0.145	0.000	0.000	0.000	0.000
197	A	222	LYS	1	0.805	0.877	34.817	6.636	6.636	0.000	0.000	0.000	0.000
198	A	223	ARG	1	0.906	0.965	29.486	8.420	8.420	0.000	0.000	0.000	0.000
199	A	224	LEU	0	0.018	0.023	34.488	-0.105	-0.105	0.000	0.000	0.000	0.000
200	A	225	GLY	0	-0.013	-0.024	33.801	0.015	0.015	0.000	0.000	0.000	0.000
201	A	226	MET	0	-0.031	-0.005	30.308	0.006	0.006	0.000	0.000	0.000	0.000
202	A	227	PHE	0	-0.011	-0.011	27.739	-0.239	-0.239	0.000	0.000	0.000	0.000
203	A	228	ASN	0	0.033	0.007	21.710	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	229	ILE	0	0.015	0.017	24.068	-0.298	-0.298	0.000	0.000	0.000	0.000
205	A	230	GLN	0	0.012	0.023	20.771	0.166	0.166	0.000	0.000	0.000	0.000
206	A	231	HIS	1	0.865	0.916	25.547	8.883	8.883	0.000	0.000	0.000	0.000
207	A	232	CYS	0	-0.042	0.033	21.300	0.007	0.007	0.000	0.000	0.000	0.000
208	A	233	LYS	1	0.980	0.971	24.365	8.827	8.827	0.000	0.000	0.000	0.000
209	A	234	LYS	1	0.934	0.952	19.213	12.307	12.307	0.000	0.000	0.000	0.000
210	A	235	LEU	0	0.093	0.040	19.704	0.045	0.045	0.000	0.000	0.000	0.000
211	A	236	SER	0	-0.057	-0.007	23.999	0.300	0.300	0.000	0.000	0.000	0.000
212	A	237	SER	0	0.063	0.027	24.820	0.186	0.186	0.000	0.000	0.000	0.000
213	A	238	TRP	0	-0.057	-0.032	26.144	-0.199	-0.199	0.000	0.000	0.000	0.000
214	A	239	VAL	0	-0.019	-0.010	20.194	-0.054	-0.054	0.000	0.000	0.000	0.000
215	A	240	LEU	0	0.013	0.005	23.604	0.131	0.131	0.000	0.000	0.000	0.000
216	A	241	LEU	0	-0.010	-0.009	18.061	-0.263	-0.263	0.000	0.000	0.000	0.000
217	A	242	MET	0	-0.051	-0.007	21.744	0.360	0.360	0.000	0.000	0.000	0.000
218	A	243	LYS	1	0.998	1.007	18.983	11.548	11.548	0.000	0.000	0.000	0.000
219	A	244	TYR	0	0.005	-0.025	19.415	0.328	0.328	0.000	0.000	0.000	0.000
220	A	245	LEU	0	-0.060	-0.029	21.216	-0.230	-0.230	0.000	0.000	0.000	0.000
221	A	246	GLY	0	0.034	0.018	20.486	0.024	0.024	0.000	0.000	0.000	0.000
222	A	247	ASN	0	0.030	0.010	14.019	0.576	0.576	0.000	0.000	0.000	0.000
223	A	248	ALA	0	0.031	0.022	15.015	-0.700	-0.700	0.000	0.000	0.000	0.000
224	A	249	THR	0	-0.059	-0.050	16.149	0.563	0.563	0.000	0.000	0.000	0.000
225	A	250	ALA	0	0.013	0.031	17.133	-0.394	-0.394	0.000	0.000	0.000	0.000
226	A	251	ILE	0	-0.010	-0.019	15.405	0.240	0.240	0.000	0.000	0.000	0.000
227	A	252	PHE	0	0.007	0.009	19.760	-0.032	-0.032	0.000	0.000	0.000	0.000
228	A	253	PHE	0	0.025	-0.003	17.573	0.110	0.110	0.000	0.000	0.000	0.000
229	A	254	LEU	0	0.043	0.023	23.830	0.097	0.097	0.000	0.000	0.000	0.000
230	A	255	PRO	0	0.009	0.008	26.997	0.050	0.050	0.000	0.000	0.000	0.000
231	A	256	ASP	-1	-0.848	-0.900	28.648	-8.466	-8.466	0.000	0.000	0.000	0.000
232	A	257	GLU	-1	-0.886	-0.960	31.716	-7.209	-7.209	0.000	0.000	0.000	0.000
233	A	258	GLY	0	0.008	0.012	34.288	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	259	LYS	1	0.865	0.920	29.414	8.805	8.805	0.000	0.000	0.000	0.000
235	A	260	LEU	0	0.026	0.024	26.823	-0.269	-0.269	0.000	0.000	0.000	0.000
236	A	261	GLN	0	0.055	0.033	26.878	-0.339	-0.339	0.000	0.000	0.000	0.000
237	A	262	HIS	0	-0.041	-0.021	25.947	0.057	0.057	0.000	0.000	0.000	0.000
238	A	263	LEU	0	0.011	-0.002	22.287	-0.381	-0.381	0.000	0.000	0.000	0.000
239	A	264	GLU	-1	-0.819	-0.900	22.397	-10.576	-10.576	0.000	0.000	0.000	0.000
240	A	265	ASN	0	-0.069	-0.051	21.471	-0.718	-0.718	0.000	0.000	0.000	0.000
241	A	266	GLU	-1	-0.879	-0.912	21.408	-11.346	-11.346	0.000	0.000	0.000	0.000
242	A	267	LEU	0	-0.048	-0.006	17.341	-0.312	-0.312	0.000	0.000	0.000	0.000
243	A	268	THR	0	0.018	0.009	13.597	-0.160	-0.160	0.000	0.000	0.000	0.000
244	A	269	HIS	0	0.075	0.032	6.800	-0.047	-0.047	0.000	0.000	0.000	0.000
245	A	270	ASP	-1	-0.772	-0.886	11.483	-15.331	-15.331	0.000	0.000	0.000	0.000
246	A	271	ILE	0	-0.065	-0.026	12.272	0.653	0.653	0.000	0.000	0.000	0.000
247	A	272	ILE	0	0.013	-0.008	12.131	0.681	0.681	0.000	0.000	0.000	0.000
248	A	273	THR	0	-0.042	-0.020	9.930	-0.378	-0.378	0.000	0.000	0.000	0.000
249	A	274	LYS	1	0.836	0.909	12.290	15.383	15.383	0.000	0.000	0.000	0.000
250	A	275	PHE	0	0.008	-0.006	15.715	0.427	0.427	0.000	0.000	0.000	0.000
251	A	276	LEU	0	0.005	-0.016	12.473	0.595	0.595	0.000	0.000	0.000	0.000
252	A	277	GLU	-1	-0.943	-0.950	13.259	-15.588	-15.588	0.000	0.000	0.000	0.000
253	A	278	ASN	0	-0.084	-0.030	16.917	0.586	0.586	0.000	0.000	0.000	0.000
254	A	280	ASP	-1	-0.802	-0.881	23.350	-9.381	-9.381	0.000	0.000	0.000	0.000
255	A	281	ARG	1	0.799	0.884	23.534	9.887	9.887	0.000	0.000	0.000	0.000
256	A	282	ARG	1	0.831	0.896	27.330	9.223	9.223	0.000	0.000	0.000	0.000
257	A	283	SER	0	0.014	0.008	30.883	-0.097	-0.097	0.000	0.000	0.000	0.000
258	A	284	ALA	0	-0.004	0.000	32.181	0.041	0.041	0.000	0.000	0.000	0.000
259	A	285	SER	0	0.038	0.006	34.279	-0.055	-0.055	0.000	0.000	0.000	0.000
260	A	286	LEU	0	-0.021	-0.001	29.055	0.014	0.014	0.000	0.000	0.000	0.000
261	A	287	HIS	0	0.010	0.000	33.246	0.235	0.235	0.000	0.000	0.000	0.000
262	A	288	LEU	0	-0.018	-0.006	27.475	-0.142	-0.142	0.000	0.000	0.000	0.000
263	A	289	PRO	0	0.060	0.032	30.989	0.099	0.099	0.000	0.000	0.000	0.000
264	A	290	LYS	1	0.836	0.915	31.091	7.441	7.441	0.000	0.000	0.000	0.000
265	A	291	LEU	0	-0.014	-0.010	27.758	0.099	0.099	0.000	0.000	0.000	0.000
266	A	292	SER	0	-0.014	-0.021	30.677	-0.050	-0.050	0.000	0.000	0.000	0.000
267	A	293	ILE	0	-0.012	0.013	26.743	0.212	0.212	0.000	0.000	0.000	0.000
268	A	294	THR	0	0.006	-0.015	27.998	-0.312	-0.312	0.000	0.000	0.000	0.000
269	A	295	GLY	0	0.032	0.049	26.715	0.243	0.243	0.000	0.000	0.000	0.000
270	A	296	THR	0	-0.055	-0.051	27.092	-0.133	-0.133	0.000	0.000	0.000	0.000
271	A	297	TYR	0	0.020	-0.001	24.951	0.080	0.080	0.000	0.000	0.000	0.000
272	A	298	ASP	-1	-0.837	-0.910	27.532	-10.387	-10.387	0.000	0.000	0.000	0.000
273	A	299	LEU	0	-0.009	-0.038	21.579	0.113	0.113	0.000	0.000	0.000	0.000
274	A	300	LYS	1	0.958	1.005	24.662	9.908	9.908	0.000	0.000	0.000	0.000
275	A	301	SER	0	-0.013	-0.017	26.398	-0.169	-0.169	0.000	0.000	0.000	0.000
276	A	302	VAL	0	0.018	0.009	23.556	-0.068	-0.068	0.000	0.000	0.000	0.000
277	A	303	LEU	0	0.011	0.002	19.359	-0.258	-0.258	0.000	0.000	0.000	0.000
278	A	304	GLY	0	0.053	0.034	22.143	-0.360	-0.360	0.000	0.000	0.000	0.000
279	A	305	GLN	0	-0.070	-0.023	24.303	-0.064	-0.064	0.000	0.000	0.000	0.000
280	A	306	LEU	0	-0.086	-0.050	17.949	0.027	0.027	0.000	0.000	0.000	0.000
281	A	307	GLY	0	-0.001	0.004	19.657	-0.753	-0.753	0.000	0.000	0.000	0.000
282	A	308	ILE	0	-0.011	0.004	17.552	0.122	0.122	0.000	0.000	0.000	0.000
283	A	309	THR	0	-0.072	-0.028	21.589	0.772	0.772	0.000	0.000	0.000	0.000
284	A	310	LYS	1	0.832	0.896	23.418	12.443	12.443	0.000	0.000	0.000	0.000
285	A	311	VAL	0	0.061	0.045	21.305	0.548	0.548	0.000	0.000	0.000	0.000
286	A	312	PHE	0	-0.020	-0.006	23.587	0.392	0.392	0.000	0.000	0.000	0.000
287	A	313	SER	0	-0.062	-0.046	27.349	0.621	0.621	0.000	0.000	0.000	0.000
288	A	314	ASN	0	-0.026	-0.023	29.618	-0.221	-0.221	0.000	0.000	0.000	0.000
289	A	315	GLY	0	0.023	-0.003	29.664	0.275	0.275	0.000	0.000	0.000	0.000
290	A	316	ALA	0	-0.074	-0.004	25.818	-0.367	-0.367	0.000	0.000	0.000	0.000
291	A	317	ASP	-1	-0.776	-0.874	23.887	-12.463	-12.463	0.000	0.000	0.000	0.000
292	A	318	LEU	0	-0.005	-0.016	22.585	-0.625	-0.625	0.000	0.000	0.000	0.000
293	A	319	SER	0	-0.002	-0.040	24.272	0.131	0.131	0.000	0.000	0.000	0.000
294	A	320	GLY	0	-0.069	-0.019	21.155	0.004	0.004	0.000	0.000	0.000	0.000
295	A	321	VAL	0	-0.043	-0.011	22.178	-0.273	-0.273	0.000	0.000	0.000	0.000
296	A	322	THR	0	-0.030	-0.059	24.081	0.376	0.376	0.000	0.000	0.000	0.000
297	A	323	GLU	-1	-0.900	-0.954	26.865	-12.026	-12.026	0.000	0.000	0.000	0.000
298	A	324	GLU	-1	-0.907	-0.929	29.468	-9.181	-9.181	0.000	0.000	0.000	0.000
299	A	325	ALA	0	0.004	0.018	32.564	0.193	0.193	0.000	0.000	0.000	0.000
300	A	326	PRO	0	0.013	0.005	30.222	-0.308	-0.308	0.000	0.000	0.000	0.000
301	A	327	LEU	0	-0.002	-0.012	27.905	0.211	0.211	0.000	0.000	0.000	0.000
302	A	328	LYS	1	0.916	0.949	27.292	9.449	9.449	0.000	0.000	0.000	0.000
303	A	329	LEU	0	0.018	0.016	23.396	0.187	0.187	0.000	0.000	0.000	0.000
304	A	330	SER	0	-0.025	-0.016	27.602	0.105	0.105	0.000	0.000	0.000	0.000
305	A	331	LYS	1	0.893	0.937	28.748	9.854	9.854	0.000	0.000	0.000	0.000
306	A	332	ALA	0	0.011	0.018	23.858	-0.311	-0.311	0.000	0.000	0.000	0.000
307	A	333	VAL	0	0.007	0.013	25.927	0.066	0.066	0.000	0.000	0.000	0.000
308	A	334	HIS	0	0.053	0.016	20.567	-0.354	-0.354	0.000	0.000	0.000	0.000
309	A	335	LYS	1	0.958	0.986	24.846	9.818	9.818	0.000	0.000	0.000	0.000
310	A	336	ALA	0	-0.021	0.008	22.725	-0.367	-0.367	0.000	0.000	0.000	0.000
311	A	337	VAL	0	-0.026	-0.026	24.586	0.431	0.431	0.000	0.000	0.000	0.000
312	A	338	LEU	0	-0.003	0.007	23.439	-0.261	-0.261	0.000	0.000	0.000	0.000
313	A	339	THR	0	-0.014	-0.019	26.323	0.358	0.358	0.000	0.000	0.000	0.000
314	A	340	ILE	0	-0.026	-0.007	24.847	-0.277	-0.277	0.000	0.000	0.000	0.000
315	A	341	ASP	-1	-0.771	-0.890	28.561	-8.459	-8.459	0.000	0.000	0.000	0.000
316	A	342	GLU	-1	-0.739	-0.880	30.227	-7.915	-7.915	0.000	0.000	0.000	0.000
317	A	343	LYS	1	0.891	0.945	30.945	7.736	7.736	0.000	0.000	0.000	0.000
318	A	344	GLY	0	0.037	0.004	27.048	-0.190	-0.190	0.000	0.000	0.000	0.000
319	A	345	THR	0	-0.067	-0.003	23.307	0.069	0.069	0.000	0.000	0.000	0.000
320	A	346	GLU	-1	-0.775	-0.861	24.656	-9.755	-9.755	0.000	0.000	0.000	0.000
321	A	347	ALA	0	-0.030	-0.031	21.772	0.202	0.202	0.000	0.000	0.000	0.000
322	A	348	ALA	0	0.020	0.022	22.615	-0.309	-0.309	0.000	0.000	0.000	0.000
323	A	349	GLY	0	0.020	-0.002	21.210	0.212	0.212	0.000	0.000	0.000	0.000
324	A	350	ALA	0	0.015	0.001	22.106	-0.274	-0.274	0.000	0.000	0.000	0.000
325	A	351	MET	0	-0.032	0.001	20.410	0.215	0.215	0.000	0.000	0.000	0.000
326	A	352	PHE	0	0.078	0.023	22.760	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:LYS)