FMO DATABASE

FMODB ID: 85M3Y

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	326
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4899459.21958
FMO2-HF: Nuclear repulsion	4772250.0494
FMO2-HF: Total energy	-127209.170181
FMO2-MP2: Total energy	-127584.994083

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.
-170.119	-164.141	0.255	-2.398	-3.834	0

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 : 0.971 / q_NPA : 0.978

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	-0.024	-0.007	2.886	-0.409	3.162	0.066	-1.846	-1.791	0.004
4	A	28	PRO	0	0.019	-0.002	3.531	1.900	2.275	0.004	-0.073	-0.306	0.000
5	A	29	ASN	0	0.009	-0.006	5.804	-1.436	-1.436	0.000	0.000	0.000	0.000
6	A	30	LEU	0	0.017	0.012	7.606	2.357	2.357	0.000	0.000	0.000	0.000
7	A	31	ALA	0	-0.032	-0.007	8.606	1.673	1.673	0.000	0.000	0.000	0.000
8	A	32	GLU	-1	-0.785	-0.928	10.404	-16.366	-16.366	0.000	0.000	0.000	0.000
9	A	33	PHE	0	0.058	0.060	11.844	1.348	1.348	0.000	0.000	0.000	0.000
10	A	34	ALA	0	-0.101	-0.060	13.170	1.204	1.204	0.000	0.000	0.000	0.000
11	A	35	PHE	0	0.000	-0.013	12.930	1.072	1.072	0.000	0.000	0.000	0.000
12	A	36	SER	0	-0.023	-0.016	15.768	0.899	0.899	0.000	0.000	0.000	0.000
13	A	37	LEU	0	0.027	0.003	17.667	0.774	0.774	0.000	0.000	0.000	0.000
14	A	38	TYR	0	-0.092	-0.092	18.892	0.584	0.584	0.000	0.000	0.000	0.000
15	A	39	ARG	1	0.856	0.921	17.741	14.175	14.175	0.000	0.000	0.000	0.000
16	A	40	GLN	0	0.004	0.010	22.327	0.918	0.918	0.000	0.000	0.000	0.000
17	A	41	LEU	0	-0.042	-0.020	22.403	0.499	0.499	0.000	0.000	0.000	0.000
18	A	42	ALA	0	-0.024	-0.017	24.906	0.396	0.396	0.000	0.000	0.000	0.000
19	A	43	HIS	0	-0.080	-0.024	26.670	0.366	0.366	0.000	0.000	0.000	0.000
20	A	44	GLN	0	0.002	-0.005	28.274	0.097	0.097	0.000	0.000	0.000	0.000
21	A	45	SER	0	-0.046	-0.006	30.063	0.432	0.432	0.000	0.000	0.000	0.000
22	A	47	SER	0	0.002	0.004	32.468	-0.116	-0.116	0.000	0.000	0.000	0.000
23	A	48	THR	0	-0.017	-0.023	31.288	0.247	0.247	0.000	0.000	0.000	0.000
24	A	49	ASN	0	-0.001	0.010	29.276	-0.230	-0.230	0.000	0.000	0.000	0.000
25	A	50	ILE	0	0.033	0.021	23.566	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	51	PHE	0	-0.036	-0.022	22.165	-0.136	-0.136	0.000	0.000	0.000	0.000
27	A	52	PHE	0	0.022	0.004	17.701	0.157	0.157	0.000	0.000	0.000	0.000
28	A	53	SER	0	0.030	0.016	17.486	-0.433	-0.433	0.000	0.000	0.000	0.000
29	A	54	PRO	0	0.015	0.003	13.739	-0.247	-0.247	0.000	0.000	0.000	0.000
30	A	55	VAL	0	0.041	0.016	11.367	-0.396	-0.396	0.000	0.000	0.000	0.000
31	A	56	SER	0	-0.049	-0.020	13.535	-0.307	-0.307	0.000	0.000	0.000	0.000
32	A	57	ILE	0	0.070	0.013	16.899	-0.125	-0.125	0.000	0.000	0.000	0.000
33	A	58	ALA	0	0.003	0.008	12.213	-0.137	-0.137	0.000	0.000	0.000	0.000
34	A	59	THR	0	-0.035	-0.018	12.026	-0.437	-0.437	0.000	0.000	0.000	0.000
35	A	60	ALA	0	0.034	0.023	13.627	-0.096	-0.096	0.000	0.000	0.000	0.000
36	A	61	PHE	0	0.018	0.002	16.489	0.449	0.449	0.000	0.000	0.000	0.000
37	A	62	ALA	0	-0.001	0.002	11.662	-0.204	-0.204	0.000	0.000	0.000	0.000
38	A	63	MET	0	-0.022	0.009	13.758	-0.701	-0.701	0.000	0.000	0.000	0.000
39	A	64	LEU	0	0.023	0.011	15.710	0.262	0.262	0.000	0.000	0.000	0.000
40	A	65	SER	0	-0.036	-0.035	14.777	-0.124	-0.124	0.000	0.000	0.000	0.000
41	A	66	LEU	0	-0.006	-0.003	13.593	-0.157	-0.157	0.000	0.000	0.000	0.000
42	A	67	GLY	0	-0.006	-0.005	16.908	0.245	0.245	0.000	0.000	0.000	0.000
43	A	68	THR	0	-0.096	-0.032	19.218	0.974	0.974	0.000	0.000	0.000	0.000
44	A	69	LYS	1	0.968	0.986	19.405	13.278	13.278	0.000	0.000	0.000	0.000
45	A	70	ALA	0	0.019	0.013	20.833	0.373	0.373	0.000	0.000	0.000	0.000
46	A	71	ASP	-1	-0.811	-0.910	19.807	-13.984	-13.984	0.000	0.000	0.000	0.000
47	A	72	THR	0	-0.094	-0.052	20.289	-0.345	-0.345	0.000	0.000	0.000	0.000
48	A	73	HIS	0	-0.033	-0.023	13.934	-0.654	-0.654	0.000	0.000	0.000	0.000
49	A	74	ASP	-1	-0.807	-0.910	15.602	-18.869	-18.869	0.000	0.000	0.000	0.000
50	A	75	GLU	-1	-0.752	-0.879	16.076	-13.676	-13.676	0.000	0.000	0.000	0.000
51	A	76	ILE	0	-0.062	-0.025	15.525	0.004	0.004	0.000	0.000	0.000	0.000
52	A	77	LEU	0	-0.013	-0.023	11.059	-0.582	-0.582	0.000	0.000	0.000	0.000
53	A	78	GLU	-1	-0.898	-0.962	12.364	-19.835	-19.835	0.000	0.000	0.000	0.000
54	A	79	GLY	0	0.023	0.029	14.230	0.012	0.012	0.000	0.000	0.000	0.000
55	A	80	LEU	0	-0.146	-0.072	12.062	0.406	0.406	0.000	0.000	0.000	0.000
56	A	81	ASN	0	-0.016	-0.003	11.448	-0.748	-0.748	0.000	0.000	0.000	0.000
57	A	82	PHE	0	-0.016	-0.002	5.712	-3.185	-3.185	0.000	0.000	0.000	0.000
58	A	83	ASN	0	0.042	0.020	9.176	2.237	2.237	0.000	0.000	0.000	0.000
59	A	84	LEU	0	0.050	0.026	9.455	-2.880	-2.880	0.000	0.000	0.000	0.000
60	A	85	THR	0	-0.078	-0.016	9.954	-1.414	-1.414	0.000	0.000	0.000	0.000
61	A	86	GLU	-1	-0.918	-0.972	7.891	-27.839	-27.839	0.000	0.000	0.000	0.000
62	A	87	ILE	0	-0.084	-0.032	3.037	-8.072	-7.229	0.127	-0.209	-0.760	-0.002
63	A	88	PRO	0	0.043	0.023	4.705	3.317	3.385	-0.001	-0.003	-0.063	0.000
64	A	89	GLU	-1	-0.782	-0.922	6.325	-28.519	-28.519	0.000	0.000	0.000	0.000
65	A	90	ALA	0	-0.058	-0.028	7.972	-0.671	-0.671	0.000	0.000	0.000	0.000
66	A	91	ALA	0	0.018	-0.008	2.909	-2.639	-2.063	0.062	-0.193	-0.445	-0.002
67	A	92	ILE	0	-0.022	0.017	4.252	-4.370	-4.174	-0.001	-0.031	-0.164	0.000
68	A	93	HIS	1	0.842	0.898	6.396	26.638	26.638	0.000	0.000	0.000	0.000
69	A	94	GLU	-1	-0.930	-0.949	4.851	-49.239	-49.133	-0.001	-0.006	-0.099	0.000
70	A	95	GLY	0	0.010	0.009	4.052	0.136	0.292	0.000	-0.034	-0.122	0.000
71	A	96	PHE	0	0.001	-0.027	4.741	4.449	4.536	-0.001	-0.003	-0.084	0.000
72	A	97	GLN	0	0.024	0.033	7.771	0.380	0.380	0.000	0.000	0.000	0.000
73	A	98	GLU	-1	-0.846	-0.936	6.051	-24.658	-24.658	0.000	0.000	0.000	0.000
74	A	99	LEU	0	-0.038	-0.001	6.587	2.251	2.251	0.000	0.000	0.000	0.000
75	A	100	LEU	0	0.011	-0.003	8.095	1.889	1.889	0.000	0.000	0.000	0.000
76	A	101	ARG	1	0.916	0.980	11.104	23.384	23.384	0.000	0.000	0.000	0.000
77	A	102	THR	0	-0.016	-0.023	9.023	1.203	1.203	0.000	0.000	0.000	0.000
78	A	103	LEU	0	-0.081	-0.041	10.780	1.199	1.199	0.000	0.000	0.000	0.000
79	A	104	ASN	0	-0.034	-0.030	13.016	1.800	1.800	0.000	0.000	0.000	0.000
80	A	105	GLN	0	-0.058	-0.015	14.940	0.149	0.149	0.000	0.000	0.000	0.000
81	A	106	PRO	0	-0.030	-0.003	16.354	-0.134	-0.134	0.000	0.000	0.000	0.000
82	A	107	ASP	-1	-0.842	-0.903	18.074	-12.933	-12.933	0.000	0.000	0.000	0.000
83	A	108	SER	0	-0.116	-0.052	19.533	0.777	0.777	0.000	0.000	0.000	0.000
84	A	109	GLN	0	-0.066	-0.063	22.887	0.605	0.605	0.000	0.000	0.000	0.000
85	A	110	LEU	0	-0.032	-0.006	17.649	0.279	0.279	0.000	0.000	0.000	0.000
86	A	111	GLN	0	-0.043	-0.017	21.426	0.118	0.118	0.000	0.000	0.000	0.000
87	A	112	LEU	0	0.008	-0.009	14.779	0.100	0.100	0.000	0.000	0.000	0.000
88	A	113	THR	0	0.008	0.007	18.777	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	114	THR	0	-0.025	-0.021	15.448	-0.187	-0.187	0.000	0.000	0.000	0.000
90	A	115	GLY	0	0.041	0.042	18.242	-0.265	-0.265	0.000	0.000	0.000	0.000
91	A	116	ASN	0	0.020	0.015	15.405	0.440	0.440	0.000	0.000	0.000	0.000
92	A	117	GLY	0	0.047	0.036	19.805	0.077	0.077	0.000	0.000	0.000	0.000
93	A	118	LEU	0	-0.016	-0.014	22.799	-0.081	-0.081	0.000	0.000	0.000	0.000
94	A	119	PHE	0	-0.012	-0.015	24.510	0.283	0.283	0.000	0.000	0.000	0.000
95	A	120	LEU	0	0.034	0.000	26.495	-0.116	-0.116	0.000	0.000	0.000	0.000
96	A	121	SER	0	0.017	0.011	30.059	0.260	0.260	0.000	0.000	0.000	0.000
97	A	122	GLU	-1	-0.882	-0.964	33.670	-8.066	-8.066	0.000	0.000	0.000	0.000
98	A	123	GLY	0	-0.049	-0.009	35.710	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	124	LEU	0	-0.010	-0.003	29.627	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	125	LYS	1	0.843	0.924	31.875	9.480	9.480	0.000	0.000	0.000	0.000
101	A	126	LEU	0	-0.015	-0.009	25.691	-0.192	-0.192	0.000	0.000	0.000	0.000
102	A	127	VAL	0	0.040	0.035	24.047	0.258	0.258	0.000	0.000	0.000	0.000
103	A	128	ASP	-1	-0.912	-0.958	24.199	-12.094	-12.094	0.000	0.000	0.000	0.000
104	A	129	LYS	1	0.924	0.967	16.113	17.603	17.603	0.000	0.000	0.000	0.000
105	A	130	PHE	0	0.028	0.022	19.359	-0.673	-0.673	0.000	0.000	0.000	0.000
106	A	131	LEU	0	-0.007	-0.012	20.166	-0.496	-0.496	0.000	0.000	0.000	0.000
107	A	132	GLU	-1	-0.928	-0.986	20.133	-14.490	-14.490	0.000	0.000	0.000	0.000
108	A	133	ASP	-1	-0.867	-0.952	16.033	-19.297	-19.297	0.000	0.000	0.000	0.000
109	A	134	VAL	0	0.006	0.017	16.184	-0.921	-0.921	0.000	0.000	0.000	0.000
110	A	135	LYS	1	0.940	0.986	17.303	12.961	12.961	0.000	0.000	0.000	0.000
111	A	136	LYS	1	0.902	0.964	14.216	20.077	20.077	0.000	0.000	0.000	0.000
112	A	137	LEU	0	-0.100	-0.060	11.036	-0.535	-0.535	0.000	0.000	0.000	0.000
113	A	138	TYR	0	0.017	0.020	11.070	-1.480	-1.480	0.000	0.000	0.000	0.000
114	A	139	HIS	0	-0.041	-0.003	12.304	1.523	1.523	0.000	0.000	0.000	0.000
115	A	140	SER	0	-0.015	-0.012	16.991	0.718	0.718	0.000	0.000	0.000	0.000
116	A	141	GLU	-1	-0.925	-0.938	19.542	-11.660	-11.660	0.000	0.000	0.000	0.000
117	A	142	ALA	0	-0.006	-0.013	23.261	-0.170	-0.170	0.000	0.000	0.000	0.000
118	A	143	PHE	0	-0.027	-0.010	25.946	0.309	0.309	0.000	0.000	0.000	0.000
119	A	144	THR	0	0.003	0.015	29.532	-0.264	-0.264	0.000	0.000	0.000	0.000
120	A	145	VAL	0	0.020	0.028	32.261	0.278	0.278	0.000	0.000	0.000	0.000
121	A	146	ASN	0	0.032	-0.003	34.468	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	147	PHE	0	-0.023	-0.026	30.683	0.118	0.118	0.000	0.000	0.000	0.000
123	A	148	GLY	0	0.034	0.023	36.787	0.080	0.080	0.000	0.000	0.000	0.000
124	A	149	ASP	-1	-0.893	-0.936	39.971	-7.111	-7.111	0.000	0.000	0.000	0.000
125	A	150	THR	0	-0.037	-0.045	37.790	-0.163	-0.163	0.000	0.000	0.000	0.000
126	A	151	GLU	-1	-0.910	-0.957	38.115	-7.565	-7.565	0.000	0.000	0.000	0.000
127	A	152	GLU	-1	-0.804	-0.905	37.991	-7.887	-7.887	0.000	0.000	0.000	0.000
128	A	153	ALA	0	-0.053	-0.027	34.606	-0.212	-0.212	0.000	0.000	0.000	0.000
129	A	154	LYS	1	0.867	0.941	33.868	7.540	7.540	0.000	0.000	0.000	0.000
130	A	155	LYS	1	0.880	0.951	34.160	7.559	7.559	0.000	0.000	0.000	0.000
131	A	156	GLN	0	-0.023	-0.007	32.761	-0.296	-0.296	0.000	0.000	0.000	0.000
132	A	157	ILE	0	-0.024	-0.001	28.496	-0.269	-0.269	0.000	0.000	0.000	0.000
133	A	158	ASN	0	0.011	-0.013	29.811	-0.493	-0.493	0.000	0.000	0.000	0.000
134	A	159	ASP	-1	-0.845	-0.906	31.390	-8.518	-8.518	0.000	0.000	0.000	0.000
135	A	160	TYR	0	-0.131	-0.076	23.323	-0.234	-0.234	0.000	0.000	0.000	0.000
136	A	161	VAL	0	-0.003	-0.016	25.958	-0.307	-0.307	0.000	0.000	0.000	0.000
137	A	162	GLU	-1	-0.917	-0.936	27.539	-8.633	-8.633	0.000	0.000	0.000	0.000
138	A	163	LYS	1	0.939	0.956	29.321	9.447	9.447	0.000	0.000	0.000	0.000
139	A	164	GLY	0	0.004	0.007	25.319	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	165	THR	0	-0.118	-0.068	24.245	-0.133	-0.133	0.000	0.000	0.000	0.000
141	A	166	GLN	0	-0.015	-0.020	26.178	0.430	0.430	0.000	0.000	0.000	0.000
142	A	167	GLY	0	0.046	0.030	29.089	0.231	0.231	0.000	0.000	0.000	0.000
143	A	168	LYS	1	0.793	0.894	27.376	9.436	9.436	0.000	0.000	0.000	0.000
144	A	169	ILE	0	-0.122	-0.062	25.359	0.171	0.171	0.000	0.000	0.000	0.000
145	A	170	VAL	0	0.051	0.027	29.399	-0.094	-0.094	0.000	0.000	0.000	0.000
146	A	171	ASP	-1	-0.886	-0.943	31.865	-8.278	-8.278	0.000	0.000	0.000	0.000
147	A	172	LEU	0	-0.048	-0.024	26.282	0.065	0.065	0.000	0.000	0.000	0.000
148	A	173	VAL	0	-0.014	-0.002	30.085	0.005	0.005	0.000	0.000	0.000	0.000
149	A	174	LYS	1	0.918	0.963	32.377	8.358	8.358	0.000	0.000	0.000	0.000
150	A	175	GLU	-1	-0.865	-0.925	34.920	-7.574	-7.574	0.000	0.000	0.000	0.000
151	A	176	LEU	0	-0.022	-0.014	31.955	-0.323	-0.323	0.000	0.000	0.000	0.000
152	A	177	ASP	-1	-0.876	-0.936	34.525	-8.205	-8.205	0.000	0.000	0.000	0.000
153	A	178	ARG	1	0.861	0.905	36.183	7.657	7.657	0.000	0.000	0.000	0.000
154	A	179	ASP	-1	-0.931	-0.959	37.320	-7.865	-7.865	0.000	0.000	0.000	0.000
155	A	180	THR	0	-0.107	-0.050	31.299	-0.301	-0.301	0.000	0.000	0.000	0.000
156	A	181	VAL	0	0.035	0.029	30.835	0.047	0.047	0.000	0.000	0.000	0.000
157	A	182	PHE	0	-0.003	-0.025	24.054	-0.106	-0.106	0.000	0.000	0.000	0.000
158	A	183	ALA	0	-0.008	0.012	27.232	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	184	LEU	0	-0.021	-0.012	19.382	-0.049	-0.049	0.000	0.000	0.000	0.000
160	A	185	VAL	0	-0.024	0.000	22.788	-0.111	-0.111	0.000	0.000	0.000	0.000
161	A	186	ASN	0	0.014	-0.009	16.965	-0.082	-0.082	0.000	0.000	0.000	0.000
162	A	187	TYR	0	0.002	0.036	20.517	0.421	0.421	0.000	0.000	0.000	0.000
163	A	188	ILE	0	-0.029	-0.009	16.013	-0.568	-0.568	0.000	0.000	0.000	0.000
164	A	189	PHE	0	-0.010	-0.010	19.807	0.476	0.476	0.000	0.000	0.000	0.000
165	A	190	PHE	0	-0.005	-0.002	18.072	-0.429	-0.429	0.000	0.000	0.000	0.000
166	A	191	LYS	1	0.972	0.998	21.356	9.666	9.666	0.000	0.000	0.000	0.000
167	A	192	GLY	0	0.041	0.025	22.814	-0.204	-0.204	0.000	0.000	0.000	0.000
168	A	193	LYS	1	0.950	0.967	23.743	9.464	9.464	0.000	0.000	0.000	0.000
169	A	194	TRP	0	0.012	0.015	23.189	-0.455	-0.455	0.000	0.000	0.000	0.000
170	A	195	GLU	-1	-0.849	-0.922	23.407	-10.502	-10.502	0.000	0.000	0.000	0.000
171	A	196	ARG	1	0.749	0.844	25.326	9.797	9.797	0.000	0.000	0.000	0.000
172	A	197	PRO	0	-0.016	-0.004	29.288	0.017	0.017	0.000	0.000	0.000	0.000
173	A	198	PHE	0	-0.001	0.020	29.255	0.075	0.075	0.000	0.000	0.000	0.000
174	A	199	GLU	-1	-0.920	-0.966	33.873	-6.958	-6.958	0.000	0.000	0.000	0.000
175	A	200	VAL	0	-0.001	-0.025	37.389	0.023	0.023	0.000	0.000	0.000	0.000
176	A	201	LYS	1	0.868	0.943	38.894	6.556	6.556	0.000	0.000	0.000	0.000
177	A	202	ASP	-1	-0.873	-0.938	38.712	-6.758	-6.758	0.000	0.000	0.000	0.000
178	A	203	THR	0	-0.113	-0.073	36.892	-0.022	-0.022	0.000	0.000	0.000	0.000
179	A	204	GLU	-1	-0.871	-0.906	39.297	-6.227	-6.227	0.000	0.000	0.000	0.000
180	A	205	GLU	-1	-1.000	-1.000	40.296	-6.555	-6.555	0.000	0.000	0.000	0.000
181	A	206	GLU	-1	-0.852	-0.928	39.464	-6.461	-6.461	0.000	0.000	0.000	0.000
182	A	207	ASP	-1	-0.939	-0.966	40.954	-6.434	-6.434	0.000	0.000	0.000	0.000
183	A	208	PHE	0	-0.035	-0.016	32.336	-0.196	-0.196	0.000	0.000	0.000	0.000
184	A	209	HIS	0	-0.004	-0.015	37.634	0.094	0.094	0.000	0.000	0.000	0.000
185	A	210	VAL	0	-0.010	0.008	36.064	-0.191	-0.191	0.000	0.000	0.000	0.000
186	A	211	ASP	-1	-0.842	-0.898	36.797	-7.299	-7.299	0.000	0.000	0.000	0.000
187	A	212	GLN	0	-0.056	-0.031	39.481	0.021	0.021	0.000	0.000	0.000	0.000
188	A	213	VAL	0	-0.057	-0.056	41.456	0.159	0.159	0.000	0.000	0.000	0.000
189	A	214	THR	0	-0.032	-0.018	41.146	0.174	0.174	0.000	0.000	0.000	0.000
190	A	215	THR	0	-0.025	0.004	40.906	-0.221	-0.221	0.000	0.000	0.000	0.000
191	A	216	VAL	0	0.014	-0.003	39.613	0.136	0.136	0.000	0.000	0.000	0.000
192	A	217	LYS	1	0.959	0.983	40.487	6.183	6.183	0.000	0.000	0.000	0.000
193	A	218	VAL	0	-0.002	-0.017	35.630	-0.084	-0.084	0.000	0.000	0.000	0.000
194	A	219	PRO	0	-0.028	-0.004	36.818	0.046	0.046	0.000	0.000	0.000	0.000
195	A	220	MET	0	0.027	0.009	35.555	-0.334	-0.334	0.000	0.000	0.000	0.000
196	A	221	MET	0	-0.016	0.010	30.043	0.135	0.135	0.000	0.000	0.000	0.000
197	A	222	LYS	1	0.828	0.902	34.884	6.645	6.645	0.000	0.000	0.000	0.000
198	A	223	ARG	1	0.948	0.985	29.697	8.373	8.373	0.000	0.000	0.000	0.000
199	A	224	LEU	0	0.018	0.023	34.528	-0.116	-0.116	0.000	0.000	0.000	0.000
200	A	225	GLY	0	-0.020	-0.025	33.820	0.029	0.029	0.000	0.000	0.000	0.000
201	A	226	MET	0	-0.021	-0.003	30.171	0.014	0.014	0.000	0.000	0.000	0.000
202	A	227	PHE	0	-0.024	-0.020	27.756	-0.244	-0.244	0.000	0.000	0.000	0.000
203	A	228	ASN	0	0.000	-0.023	21.949	-0.050	-0.050	0.000	0.000	0.000	0.000
204	A	229	ILE	0	-0.002	0.022	24.084	-0.329	-0.329	0.000	0.000	0.000	0.000
205	A	230	GLN	0	-0.010	-0.002	20.898	0.170	0.170	0.000	0.000	0.000	0.000
206	A	231	HIS	1	0.864	0.922	25.578	9.114	9.114	0.000	0.000	0.000	0.000
207	A	232	CYS	0	-0.035	0.033	21.273	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	233	LYS	1	0.971	0.972	24.393	9.075	9.075	0.000	0.000	0.000	0.000
209	A	234	LYS	1	0.928	0.949	19.211	12.623	12.623	0.000	0.000	0.000	0.000
210	A	235	LEU	0	0.095	0.037	19.805	0.042	0.042	0.000	0.000	0.000	0.000
211	A	236	SER	0	-0.060	-0.007	24.055	0.309	0.309	0.000	0.000	0.000	0.000
212	A	237	SER	0	0.079	0.041	24.956	0.207	0.207	0.000	0.000	0.000	0.000
213	A	238	TRP	0	-0.062	-0.029	26.190	-0.225	-0.225	0.000	0.000	0.000	0.000
214	A	239	VAL	0	-0.005	-0.004	20.279	-0.034	-0.034	0.000	0.000	0.000	0.000
215	A	240	LEU	0	0.008	0.005	23.651	0.117	0.117	0.000	0.000	0.000	0.000
216	A	241	LEU	0	0.008	-0.005	18.331	-0.241	-0.241	0.000	0.000	0.000	0.000
217	A	242	MET	0	-0.063	-0.014	21.785	0.362	0.362	0.000	0.000	0.000	0.000
218	A	243	LYS	1	0.996	1.003	19.243	11.429	11.429	0.000	0.000	0.000	0.000
219	A	244	TYR	0	0.007	-0.019	19.442	0.358	0.358	0.000	0.000	0.000	0.000
220	A	245	LEU	0	-0.048	-0.026	21.242	-0.225	-0.225	0.000	0.000	0.000	0.000
221	A	246	GLY	0	0.033	0.012	20.505	0.056	0.056	0.000	0.000	0.000	0.000
222	A	247	ASN	0	0.076	0.046	14.233	0.633	0.633	0.000	0.000	0.000	0.000
223	A	248	ALA	0	0.034	0.019	15.050	-0.672	-0.672	0.000	0.000	0.000	0.000
224	A	249	THR	0	-0.054	-0.047	16.180	0.538	0.538	0.000	0.000	0.000	0.000
225	A	250	ALA	0	0.000	0.023	17.199	-0.378	-0.378	0.000	0.000	0.000	0.000
226	A	251	ILE	0	-0.003	-0.013	15.494	0.220	0.220	0.000	0.000	0.000	0.000
227	A	252	PHE	0	0.009	0.009	19.828	-0.025	-0.025	0.000	0.000	0.000	0.000
228	A	253	PHE	0	0.017	-0.008	17.739	0.080	0.080	0.000	0.000	0.000	0.000
229	A	254	LEU	0	0.035	0.019	23.904	0.102	0.102	0.000	0.000	0.000	0.000
230	A	255	PRO	0	0.018	0.007	27.122	0.030	0.030	0.000	0.000	0.000	0.000
231	A	256	ASP	-1	-0.848	-0.914	28.723	-8.601	-8.601	0.000	0.000	0.000	0.000
232	A	257	GLU	-1	-0.921	-0.976	31.782	-7.297	-7.297	0.000	0.000	0.000	0.000
233	A	258	GLY	0	0.002	0.008	34.375	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	259	LYS	1	0.933	0.957	29.578	8.742	8.742	0.000	0.000	0.000	0.000
235	A	260	LEU	0	0.048	0.036	26.871	-0.271	-0.271	0.000	0.000	0.000	0.000
236	A	261	GLN	0	0.079	0.051	26.973	-0.484	-0.484	0.000	0.000	0.000	0.000
237	A	262	HIS	0	-0.079	-0.033	26.404	-0.099	-0.099	0.000	0.000	0.000	0.000
238	A	263	LEU	0	0.025	0.007	22.195	-0.381	-0.381	0.000	0.000	0.000	0.000
239	A	264	GLU	-1	-0.849	-0.893	22.483	-10.769	-10.769	0.000	0.000	0.000	0.000
240	A	265	ASN	0	-0.075	-0.064	21.571	-0.676	-0.676	0.000	0.000	0.000	0.000
241	A	266	GLU	-1	-0.908	-0.948	21.496	-11.812	-11.812	0.000	0.000	0.000	0.000
242	A	267	LEU	0	-0.071	-0.024	17.471	-0.381	-0.381	0.000	0.000	0.000	0.000
243	A	268	THR	0	0.025	0.010	13.570	-0.098	-0.098	0.000	0.000	0.000	0.000
244	A	269	HIS	0	0.067	0.039	6.152	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	270	ASP	-1	-0.797	-0.913	11.505	-16.596	-16.596	0.000	0.000	0.000	0.000
246	A	271	ILE	0	-0.104	-0.058	12.295	0.713	0.713	0.000	0.000	0.000	0.000
247	A	272	ILE	0	0.006	-0.009	12.300	0.771	0.771	0.000	0.000	0.000	0.000
248	A	273	THR	0	-0.023	-0.006	10.184	-0.337	-0.337	0.000	0.000	0.000	0.000
249	A	274	LYS	1	0.869	0.947	12.299	15.903	15.903	0.000	0.000	0.000	0.000
250	A	275	PHE	0	-0.014	-0.016	15.707	0.513	0.513	0.000	0.000	0.000	0.000
251	A	276	LEU	0	-0.015	-0.022	12.505	0.636	0.636	0.000	0.000	0.000	0.000
252	A	277	GLU	-1	-0.926	-0.943	13.261	-16.086	-16.086	0.000	0.000	0.000	0.000
253	A	278	ASN	0	-0.070	-0.023	16.882	0.601	0.601	0.000	0.000	0.000	0.000
254	A	280	ASP	-1	-0.864	-0.935	23.385	-9.530	-9.530	0.000	0.000	0.000	0.000
255	A	281	ARG	1	0.809	0.893	24.026	9.765	9.765	0.000	0.000	0.000	0.000
256	A	282	ARG	1	0.966	0.995	27.602	9.101	9.101	0.000	0.000	0.000	0.000
257	A	283	SER	0	-0.031	-0.002	30.883	-0.076	-0.076	0.000	0.000	0.000	0.000
258	A	284	ALA	0	0.028	0.002	32.176	0.025	0.025	0.000	0.000	0.000	0.000
259	A	285	SER	0	0.026	0.006	34.303	-0.047	-0.047	0.000	0.000	0.000	0.000
260	A	286	LEU	0	-0.014	0.001	29.153	0.007	0.007	0.000	0.000	0.000	0.000
261	A	287	HIS	0	0.006	0.000	33.296	0.245	0.245	0.000	0.000	0.000	0.000
262	A	288	LEU	0	-0.016	-0.007	27.316	-0.144	-0.144	0.000	0.000	0.000	0.000
263	A	289	PRO	0	0.063	0.036	31.022	0.113	0.113	0.000	0.000	0.000	0.000
264	A	290	LYS	1	0.901	0.972	31.179	7.336	7.336	0.000	0.000	0.000	0.000
265	A	291	LEU	0	-0.018	-0.016	27.703	0.093	0.093	0.000	0.000	0.000	0.000
266	A	292	SER	0	-0.008	-0.015	30.781	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	293	ILE	0	-0.012	0.014	26.871	0.201	0.201	0.000	0.000	0.000	0.000
268	A	294	THR	0	-0.027	-0.024	28.132	-0.258	-0.258	0.000	0.000	0.000	0.000
269	A	295	GLY	0	0.039	0.046	26.851	0.227	0.227	0.000	0.000	0.000	0.000
270	A	296	THR	0	-0.010	-0.027	27.232	-0.149	-0.149	0.000	0.000	0.000	0.000
271	A	297	TYR	0	-0.010	-0.017	24.821	0.057	0.057	0.000	0.000	0.000	0.000
272	A	298	ASP	-1	-0.858	-0.915	27.634	-9.998	-9.998	0.000	0.000	0.000	0.000
273	A	299	LEU	0	-0.004	-0.034	21.555	0.077	0.077	0.000	0.000	0.000	0.000
274	A	300	LYS	1	0.962	1.004	24.711	9.582	9.582	0.000	0.000	0.000	0.000
275	A	301	SER	0	-0.019	-0.025	26.422	-0.175	-0.175	0.000	0.000	0.000	0.000
276	A	302	VAL	0	0.035	0.022	23.082	-0.092	-0.092	0.000	0.000	0.000	0.000
277	A	303	LEU	0	0.013	0.002	19.472	-0.282	-0.282	0.000	0.000	0.000	0.000
278	A	304	GLY	0	0.049	0.029	22.124	-0.367	-0.367	0.000	0.000	0.000	0.000
279	A	305	GLN	0	-0.061	-0.020	24.247	-0.097	-0.097	0.000	0.000	0.000	0.000
280	A	306	LEU	0	-0.104	-0.054	17.980	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	307	GLY	0	0.013	0.008	19.577	-0.763	-0.763	0.000	0.000	0.000	0.000
282	A	308	ILE	0	-0.001	0.010	17.700	0.158	0.158	0.000	0.000	0.000	0.000
283	A	309	THR	0	-0.064	-0.030	21.585	0.724	0.724	0.000	0.000	0.000	0.000
284	A	310	LYS	1	0.935	0.980	23.447	11.906	11.906	0.000	0.000	0.000	0.000
285	A	311	VAL	0	0.076	0.044	21.544	0.539	0.539	0.000	0.000	0.000	0.000
286	A	312	PHE	0	0.000	0.002	23.557	0.397	0.397	0.000	0.000	0.000	0.000
287	A	313	SER	0	-0.080	-0.055	27.429	0.579	0.579	0.000	0.000	0.000	0.000
288	A	314	ASN	0	-0.037	-0.037	29.904	-0.139	-0.139	0.000	0.000	0.000	0.000
289	A	315	GLY	0	0.007	-0.012	30.115	0.254	0.254	0.000	0.000	0.000	0.000
290	A	316	ALA	0	-0.066	-0.015	26.128	-0.366	-0.366	0.000	0.000	0.000	0.000
291	A	317	ASP	-1	-0.805	-0.896	24.484	-12.087	-12.087	0.000	0.000	0.000	0.000
292	A	318	LEU	0	-0.002	-0.011	23.562	-0.577	-0.577	0.000	0.000	0.000	0.000
293	A	319	SER	0	0.018	-0.010	25.017	0.184	0.184	0.000	0.000	0.000	0.000
294	A	320	GLY	0	-0.056	-0.018	22.203	0.021	0.021	0.000	0.000	0.000	0.000
295	A	321	VAL	0	-0.039	-0.012	23.161	-0.208	-0.208	0.000	0.000	0.000	0.000
296	A	322	THR	0	-0.031	-0.052	24.946	0.367	0.367	0.000	0.000	0.000	0.000
297	A	323	GLU	-1	-0.908	-0.957	27.997	-11.414	-11.414	0.000	0.000	0.000	0.000
298	A	324	GLU	-1	-0.905	-0.932	30.529	-8.908	-8.908	0.000	0.000	0.000	0.000
299	A	325	ALA	0	-0.002	0.012	33.457	0.177	0.177	0.000	0.000	0.000	0.000
300	A	326	PRO	0	-0.002	0.001	31.170	-0.296	-0.296	0.000	0.000	0.000	0.000
301	A	327	LEU	0	0.015	-0.005	28.493	0.203	0.203	0.000	0.000	0.000	0.000
302	A	328	LYS	1	0.913	0.955	27.705	9.279	9.279	0.000	0.000	0.000	0.000
303	A	329	LEU	0	0.009	0.013	23.367	0.187	0.187	0.000	0.000	0.000	0.000
304	A	330	SER	0	-0.029	-0.017	27.748	0.104	0.104	0.000	0.000	0.000	0.000
305	A	331	LYS	1	0.907	0.951	28.879	9.623	9.623	0.000	0.000	0.000	0.000
306	A	332	ALA	0	0.027	0.022	23.840	-0.266	-0.266	0.000	0.000	0.000	0.000
307	A	333	VAL	0	0.005	0.013	25.877	0.049	0.049	0.000	0.000	0.000	0.000
308	A	334	HIS	0	0.034	0.014	20.890	-0.342	-0.342	0.000	0.000	0.000	0.000
309	A	335	LYS	1	0.969	0.989	24.919	9.595	9.595	0.000	0.000	0.000	0.000
310	A	336	ALA	0	-0.010	0.013	22.867	-0.337	-0.337	0.000	0.000	0.000	0.000
311	A	337	VAL	0	-0.027	-0.031	24.721	0.410	0.410	0.000	0.000	0.000	0.000
312	A	338	LEU	0	0.010	0.009	23.704	-0.250	-0.250	0.000	0.000	0.000	0.000
313	A	339	THR	0	-0.045	-0.033	26.438	0.392	0.392	0.000	0.000	0.000	0.000
314	A	340	ILE	0	-0.024	-0.006	25.057	-0.265	-0.265	0.000	0.000	0.000	0.000
315	A	341	ASP	-1	-0.789	-0.899	28.653	-8.362	-8.362	0.000	0.000	0.000	0.000
316	A	342	GLU	-1	-0.748	-0.899	30.302	-7.841	-7.841	0.000	0.000	0.000	0.000
317	A	343	LYS	1	0.863	0.937	31.026	7.651	7.651	0.000	0.000	0.000	0.000
318	A	344	GLY	0	0.041	-0.002	27.124	-0.180	-0.180	0.000	0.000	0.000	0.000
319	A	345	THR	0	-0.051	0.002	23.377	0.054	0.054	0.000	0.000	0.000	0.000
320	A	346	GLU	-1	-0.850	-0.919	24.739	-9.529	-9.529	0.000	0.000	0.000	0.000
321	A	347	ALA	0	-0.027	-0.032	21.903	0.176	0.176	0.000	0.000	0.000	0.000
322	A	348	ALA	0	0.017	0.021	22.724	-0.273	-0.273	0.000	0.000	0.000	0.000
323	A	349	GLY	0	0.003	-0.007	21.342	0.172	0.172	0.000	0.000	0.000	0.000
324	A	350	ALA	0	0.025	0.007	22.120	-0.222	-0.222	0.000	0.000	0.000	0.000
325	A	351	MET	0	-0.019	0.004	20.284	0.126	0.126	0.000	0.000	0.000	0.000
326	A	352	PHE	0	0.088	0.022	22.793	0.012	0.012	0.000	0.000	0.000	0.000

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