FMO DATABASE

FMODB ID: L7N39

Calculation Name: 2Q43-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q43

Chain ID: A

ChEMBL ID:

UniProt ID: P54970

Base Structure: X-ray

Registration Date: 2023-09-27

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	375
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5997475.115117
FMO2-HF: Nuclear repulsion	5854048.296562
FMO2-HF: Total energy	-143426.818555
FMO2-MP2: Total energy	-143848.097275

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:16:LYS)

Summations of interaction energy for fragment #1(A:16: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.
-90.395	-83.349	0.446	-2.667	-4.825	-0.018

Interaction energy analysis for fragmet #1(A:16:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.991 / q_NPA : 0.984

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	18	LEU	0	0.021	0.008	2.906	3.128	5.100	0.064	-0.596	-1.440	0.001
4	A	19	GLU	-1	-0.914	-0.956	3.374	-40.374	-39.680	0.013	-0.145	-0.562	-0.001
5	A	20	PHE	0	-0.004	0.026	3.905	2.447	2.729	0.000	-0.032	-0.249	0.000
6	A	21	ALA	0	-0.005	-0.004	7.460	2.161	2.161	0.000	0.000	0.000	0.000
7	A	22	LYS	1	0.929	0.954	7.915	31.688	31.688	0.000	0.000	0.000	0.000
8	A	23	SER	0	-0.034	0.003	10.248	1.188	1.188	0.000	0.000	0.000	0.000
9	A	24	PRO	0	0.035	0.022	12.342	0.479	0.479	0.000	0.000	0.000	0.000
10	A	25	GLU	-1	-0.880	-0.923	15.757	-13.559	-13.559	0.000	0.000	0.000	0.000
11	A	26	VAL	0	-0.013	-0.018	12.378	0.735	0.735	0.000	0.000	0.000	0.000
12	A	27	PHE	0	-0.002	-0.011	13.669	0.407	0.407	0.000	0.000	0.000	0.000
13	A	28	ASP	-1	-0.844	-0.927	15.254	-13.997	-13.997	0.000	0.000	0.000	0.000
14	A	29	TRP	0	-0.118	-0.049	16.708	0.285	0.285	0.000	0.000	0.000	0.000
15	A	30	MET	0	-0.011	-0.004	12.792	0.384	0.384	0.000	0.000	0.000	0.000
16	A	31	VAL	0	-0.003	-0.006	17.867	0.615	0.615	0.000	0.000	0.000	0.000
17	A	32	LYS	1	0.883	0.951	20.136	12.566	12.566	0.000	0.000	0.000	0.000
18	A	33	ILE	0	0.011	-0.001	20.728	0.527	0.527	0.000	0.000	0.000	0.000
19	A	34	ARG	1	0.821	0.893	20.893	12.438	12.438	0.000	0.000	0.000	0.000
20	A	35	ARG	1	0.816	0.889	22.908	12.291	12.291	0.000	0.000	0.000	0.000
21	A	36	LYS	1	0.975	1.011	25.844	9.508	9.508	0.000	0.000	0.000	0.000
22	A	37	ILE	0	0.002	-0.011	24.324	0.345	0.345	0.000	0.000	0.000	0.000
23	A	38	HIS	0	-0.109	-0.067	26.418	0.015	0.015	0.000	0.000	0.000	0.000
24	A	39	GLU	-1	-0.855	-0.934	28.330	-9.205	-9.205	0.000	0.000	0.000	0.000
25	A	40	ASN	0	-0.079	-0.033	30.931	0.532	0.532	0.000	0.000	0.000	0.000
26	A	41	PRO	0	-0.007	0.009	31.451	-0.096	-0.096	0.000	0.000	0.000	0.000
27	A	42	GLU	-1	-0.766	-0.840	32.053	-8.522	-8.522	0.000	0.000	0.000	0.000
28	A	43	LEU	0	0.018	-0.002	32.896	-0.199	-0.199	0.000	0.000	0.000	0.000
29	A	44	GLY	0	0.054	0.012	33.863	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	45	TYR	0	-0.082	-0.057	34.120	0.205	0.205	0.000	0.000	0.000	0.000
31	A	46	GLU	-1	-0.973	-0.973	35.703	-7.320	-7.320	0.000	0.000	0.000	0.000
32	A	47	GLU	-1	-0.706	-0.859	31.147	-8.953	-8.953	0.000	0.000	0.000	0.000
33	A	48	LEU	0	0.006	-0.004	32.006	-0.219	-0.219	0.000	0.000	0.000	0.000
34	A	49	GLU	-1	-0.878	-0.942	32.709	-8.469	-8.469	0.000	0.000	0.000	0.000
35	A	50	THR	0	-0.045	-0.048	27.374	-0.336	-0.336	0.000	0.000	0.000	0.000
36	A	51	SER	0	-0.028	-0.022	27.891	-0.319	-0.319	0.000	0.000	0.000	0.000
37	A	52	LYS	1	0.826	0.894	28.844	8.113	8.113	0.000	0.000	0.000	0.000
38	A	53	LEU	0	0.001	0.016	25.546	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	54	ILE	0	0.031	0.008	23.481	-0.297	-0.297	0.000	0.000	0.000	0.000
40	A	55	ARG	1	0.904	0.941	24.511	8.728	8.728	0.000	0.000	0.000	0.000
41	A	56	SER	0	-0.011	0.000	26.731	0.089	0.089	0.000	0.000	0.000	0.000
42	A	57	GLU	-1	-0.806	-0.917	21.781	-11.930	-11.930	0.000	0.000	0.000	0.000
43	A	58	LEU	0	-0.074	-0.024	20.846	-0.433	-0.433	0.000	0.000	0.000	0.000
44	A	59	GLU	-1	-0.953	-0.976	22.859	-9.673	-9.673	0.000	0.000	0.000	0.000
45	A	60	LEU	0	-0.065	-0.025	23.532	0.001	0.001	0.000	0.000	0.000	0.000
46	A	61	ILE	0	-0.098	-0.018	17.672	-0.320	-0.320	0.000	0.000	0.000	0.000
47	A	62	GLY	0	0.032	0.022	20.180	-0.196	-0.196	0.000	0.000	0.000	0.000
48	A	63	ILE	0	-0.108	-0.056	17.846	-0.232	-0.232	0.000	0.000	0.000	0.000
49	A	64	LYS	1	0.997	0.996	22.082	10.352	10.352	0.000	0.000	0.000	0.000
50	A	65	TYR	0	0.030	-0.011	24.134	-0.264	-0.264	0.000	0.000	0.000	0.000
51	A	66	ARG	1	0.869	0.956	26.387	9.204	9.204	0.000	0.000	0.000	0.000
52	A	67	TYR	0	-0.015	0.007	29.028	-0.150	-0.150	0.000	0.000	0.000	0.000
53	A	68	PRO	0	-0.004	-0.011	31.600	0.132	0.132	0.000	0.000	0.000	0.000
54	A	69	VAL	0	-0.020	-0.027	29.985	0.087	0.087	0.000	0.000	0.000	0.000
55	A	70	ALA	0	0.017	0.005	31.931	-0.166	-0.166	0.000	0.000	0.000	0.000
56	A	71	ILE	0	-0.015	-0.003	34.160	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	72	THR	0	-0.026	-0.042	32.094	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	73	GLY	0	0.030	0.024	29.154	-0.247	-0.247	0.000	0.000	0.000	0.000
59	A	74	VAL	0	-0.037	-0.017	25.763	0.253	0.253	0.000	0.000	0.000	0.000
60	A	75	ILE	0	-0.010	-0.003	24.347	-0.318	-0.318	0.000	0.000	0.000	0.000
61	A	76	GLY	0	0.036	0.022	22.371	0.327	0.327	0.000	0.000	0.000	0.000
62	A	77	TYR	0	-0.055	-0.025	20.959	-0.109	-0.109	0.000	0.000	0.000	0.000
63	A	78	ILE	0	0.011	0.009	15.309	0.078	0.078	0.000	0.000	0.000	0.000
64	A	79	GLY	0	-0.007	-0.003	17.358	-0.453	-0.453	0.000	0.000	0.000	0.000
65	A	80	THR	0	-0.009	-0.011	18.184	0.337	0.337	0.000	0.000	0.000	0.000
66	A	81	GLY	0	-0.013	0.006	21.042	0.433	0.433	0.000	0.000	0.000	0.000
67	A	82	GLU	-1	-0.958	-0.977	22.867	-9.615	-9.615	0.000	0.000	0.000	0.000
68	A	83	PRO	0	-0.050	0.004	22.379	-0.483	-0.483	0.000	0.000	0.000	0.000
69	A	84	PRO	0	0.009	-0.016	19.382	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	85	PHE	0	0.028	0.013	20.409	-0.284	-0.284	0.000	0.000	0.000	0.000
71	A	86	VAL	0	-0.017	0.003	15.889	0.090	0.090	0.000	0.000	0.000	0.000
72	A	87	ALA	0	0.004	0.002	18.851	0.017	0.017	0.000	0.000	0.000	0.000
73	A	88	LEU	0	-0.017	-0.003	13.959	-0.508	-0.508	0.000	0.000	0.000	0.000
74	A	89	ARG	1	0.790	0.885	18.075	11.894	11.894	0.000	0.000	0.000	0.000
75	A	90	ALA	0	-0.031	-0.012	19.937	-0.559	-0.559	0.000	0.000	0.000	0.000
76	A	91	ASP	-1	-0.803	-0.893	21.772	-11.437	-11.437	0.000	0.000	0.000	0.000
77	A	92	MET	0	-0.045	-0.030	24.810	-0.298	-0.298	0.000	0.000	0.000	0.000
78	A	93	ASP	-1	-0.839	-0.910	27.367	-9.440	-9.440	0.000	0.000	0.000	0.000
79	A	94	ALA	0	-0.028	-0.007	29.704	-0.270	-0.270	0.000	0.000	0.000	0.000
80	A	95	LEU	0	0.019	-0.003	31.625	0.225	0.225	0.000	0.000	0.000	0.000
81	A	96	PRO	0	-0.051	-0.011	34.459	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	97	ILE	0	0.005	0.001	34.167	0.177	0.177	0.000	0.000	0.000	0.000
83	A	98	GLN	0	-0.016	-0.014	36.490	0.069	0.069	0.000	0.000	0.000	0.000
84	A	99	GLU	-1	-0.727	-0.877	30.953	-9.654	-9.654	0.000	0.000	0.000	0.000
85	A	100	GLY	0	-0.027	-0.035	34.964	0.226	0.226	0.000	0.000	0.000	0.000
86	A	101	VAL	0	-0.034	0.002	30.092	0.086	0.086	0.000	0.000	0.000	0.000
87	A	102	GLU	-1	-0.854	-0.917	33.431	-8.012	-8.012	0.000	0.000	0.000	0.000
88	A	103	TRP	0	-0.088	-0.059	25.798	-0.329	-0.329	0.000	0.000	0.000	0.000
89	A	104	GLU	-1	-0.928	-0.970	30.458	-8.775	-8.775	0.000	0.000	0.000	0.000
90	A	105	HIS	0	-0.031	-0.012	27.715	-0.146	-0.146	0.000	0.000	0.000	0.000
91	A	106	LYS	1	0.823	0.920	30.317	8.015	8.015	0.000	0.000	0.000	0.000
92	A	107	SER	0	-0.024	-0.014	32.451	0.138	0.138	0.000	0.000	0.000	0.000
93	A	108	LYS	1	0.907	0.943	33.773	8.835	8.835	0.000	0.000	0.000	0.000
94	A	109	ILE	0	-0.041	-0.006	36.014	0.298	0.298	0.000	0.000	0.000	0.000
95	A	110	ALA	0	0.005	-0.011	37.721	-0.100	-0.100	0.000	0.000	0.000	0.000
96	A	111	GLY	0	-0.033	-0.021	39.779	0.087	0.087	0.000	0.000	0.000	0.000
97	A	112	LYS	1	0.928	0.980	35.634	7.759	7.759	0.000	0.000	0.000	0.000
98	A	113	MET	0	0.022	0.042	30.142	0.043	0.043	0.000	0.000	0.000	0.000
99	A	114	HIS	0	0.062	0.045	27.536	-0.066	-0.066	0.000	0.000	0.000	0.000
100	A	115	ALA	0	-0.063	-0.036	28.176	-0.340	-0.340	0.000	0.000	0.000	0.000
101	A	116	CYS	0	0.005	-0.022	27.522	0.039	0.039	0.000	0.000	0.000	0.000
102	A	117	GLY	0	0.001	0.005	23.451	-0.260	-0.260	0.000	0.000	0.000	0.000
103	A	118	HIS	1	0.959	0.970	22.617	10.376	10.376	0.000	0.000	0.000	0.000
104	A	119	ASP	-1	-0.739	-0.837	23.277	-12.177	-12.177	0.000	0.000	0.000	0.000
105	A	120	GLY	0	0.068	0.032	20.124	-0.361	-0.361	0.000	0.000	0.000	0.000
106	A	121	HIS	0	-0.062	-0.028	18.837	-1.094	-1.094	0.000	0.000	0.000	0.000
107	A	122	VAL	0	0.052	0.021	19.411	-0.430	-0.430	0.000	0.000	0.000	0.000
108	A	123	THR	0	-0.028	-0.038	17.830	-0.180	-0.180	0.000	0.000	0.000	0.000
109	A	124	MET	0	-0.083	-0.013	14.821	-0.860	-0.860	0.000	0.000	0.000	0.000
110	A	125	LEU	0	-0.016	0.005	15.012	-0.908	-0.908	0.000	0.000	0.000	0.000
111	A	126	LEU	0	0.008	0.009	17.099	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	127	GLY	0	0.030	0.008	14.708	-0.202	-0.202	0.000	0.000	0.000	0.000
113	A	128	ALA	0	-0.028	-0.014	12.172	-0.386	-0.386	0.000	0.000	0.000	0.000
114	A	129	ALA	0	-0.007	-0.001	13.242	-0.284	-0.284	0.000	0.000	0.000	0.000
115	A	130	LYS	1	0.994	0.974	14.716	15.680	15.680	0.000	0.000	0.000	0.000
116	A	131	ILE	0	-0.014	-0.016	8.694	-0.171	-0.171	0.000	0.000	0.000	0.000
117	A	132	LEU	0	-0.037	0.001	10.031	-0.066	-0.066	0.000	0.000	0.000	0.000
118	A	133	HIS	0	-0.033	-0.006	12.211	0.238	0.238	0.000	0.000	0.000	0.000
119	A	134	GLU	-1	-0.953	-0.977	11.017	-19.410	-19.410	0.000	0.000	0.000	0.000
120	A	135	HIS	0	-0.056	-0.028	8.075	0.587	0.587	0.000	0.000	0.000	0.000
121	A	136	ARG	1	0.967	0.972	12.108	13.671	13.671	0.000	0.000	0.000	0.000
122	A	137	HIS	0	-0.040	-0.019	15.205	0.344	0.344	0.000	0.000	0.000	0.000
123	A	138	HIS	0	-0.005	-0.002	11.002	0.731	0.731	0.000	0.000	0.000	0.000
124	A	139	LEU	0	-0.058	0.000	12.106	-0.570	-0.570	0.000	0.000	0.000	0.000
125	A	140	GLN	0	0.023	0.003	14.071	-0.295	-0.295	0.000	0.000	0.000	0.000
126	A	141	GLY	0	0.046	0.022	16.836	0.167	0.167	0.000	0.000	0.000	0.000
127	A	142	THR	0	-0.048	-0.015	18.485	-0.076	-0.076	0.000	0.000	0.000	0.000
128	A	143	VAL	0	0.018	-0.003	14.159	0.079	0.079	0.000	0.000	0.000	0.000
129	A	144	VAL	0	-0.020	-0.023	17.562	0.434	0.434	0.000	0.000	0.000	0.000
130	A	145	LEU	0	-0.036	-0.018	16.839	-0.397	-0.397	0.000	0.000	0.000	0.000
131	A	146	ILE	0	0.018	0.005	20.491	0.551	0.551	0.000	0.000	0.000	0.000
132	A	147	PHE	0	0.013	-0.001	20.498	-0.322	-0.322	0.000	0.000	0.000	0.000
133	A	148	GLN	0	0.027	-0.023	24.732	0.083	0.083	0.000	0.000	0.000	0.000
134	A	149	PRO	0	-0.001	-0.006	27.300	-0.165	-0.165	0.000	0.000	0.000	0.000
135	A	150	ALA	0	-0.002	-0.028	30.486	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	151	GLU	-1	-0.884	-0.947	27.562	-9.893	-9.893	0.000	0.000	0.000	0.000
137	A	152	GLU	-1	-0.765	-0.881	30.363	-9.525	-9.525	0.000	0.000	0.000	0.000
138	A	153	GLY	0	-0.105	-0.043	32.967	0.197	0.197	0.000	0.000	0.000	0.000
139	A	154	LEU	0	-0.111	-0.073	32.463	0.249	0.249	0.000	0.000	0.000	0.000
140	A	155	SER	0	0.003	0.004	34.228	0.144	0.144	0.000	0.000	0.000	0.000
141	A	156	GLY	0	0.065	0.045	31.979	0.115	0.115	0.000	0.000	0.000	0.000
142	A	157	ALA	0	-0.012	-0.005	28.956	0.001	0.001	0.000	0.000	0.000	0.000
143	A	158	LYS	1	0.827	0.893	30.345	7.909	7.909	0.000	0.000	0.000	0.000
144	A	159	LYS	1	0.873	0.954	33.529	7.737	7.737	0.000	0.000	0.000	0.000
145	A	160	MET	0	-0.003	0.013	27.759	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	161	ARG	1	0.850	0.942	31.247	8.765	8.765	0.000	0.000	0.000	0.000
147	A	162	GLU	-1	-0.925	-0.956	32.042	-7.464	-7.464	0.000	0.000	0.000	0.000
148	A	163	GLU	-1	-0.834	-0.911	33.781	-8.023	-8.023	0.000	0.000	0.000	0.000
149	A	164	GLY	0	0.011	-0.006	32.691	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	165	ALA	0	-0.042	-0.022	27.849	-0.176	-0.176	0.000	0.000	0.000	0.000
151	A	166	LEU	0	-0.003	0.000	26.305	-0.299	-0.299	0.000	0.000	0.000	0.000
152	A	167	LYS	1	0.969	0.995	28.305	8.411	8.411	0.000	0.000	0.000	0.000
153	A	168	ASN	0	-0.042	-0.032	27.326	0.022	0.022	0.000	0.000	0.000	0.000
154	A	169	VAL	0	-0.006	0.008	22.501	-0.318	-0.318	0.000	0.000	0.000	0.000
155	A	170	GLU	-1	-0.919	-0.961	22.752	-11.235	-11.235	0.000	0.000	0.000	0.000
156	A	171	ALA	0	-0.023	-0.012	19.498	-0.082	-0.082	0.000	0.000	0.000	0.000
157	A	172	ILE	0	-0.004	0.018	19.969	-0.313	-0.313	0.000	0.000	0.000	0.000
158	A	173	PHE	0	-0.009	-0.019	15.463	-0.276	-0.276	0.000	0.000	0.000	0.000
159	A	174	GLY	0	0.035	0.015	18.105	0.245	0.245	0.000	0.000	0.000	0.000
160	A	175	ILE	0	-0.055	-0.029	13.535	-0.558	-0.558	0.000	0.000	0.000	0.000
161	A	176	HIS	0	0.013	0.014	18.094	0.785	0.785	0.000	0.000	0.000	0.000
162	A	177	LEU	0	0.021	0.005	17.339	-0.523	-0.523	0.000	0.000	0.000	0.000
163	A	178	SER	0	0.007	-0.005	20.137	0.901	0.901	0.000	0.000	0.000	0.000
164	A	179	ALA	0	0.035	0.026	21.472	-0.494	-0.494	0.000	0.000	0.000	0.000
165	A	180	ARG	1	0.938	0.954	23.956	11.970	11.970	0.000	0.000	0.000	0.000
166	A	181	ILE	0	-0.046	-0.007	18.051	0.066	0.066	0.000	0.000	0.000	0.000
167	A	182	PRO	0	0.035	0.011	17.414	0.032	0.032	0.000	0.000	0.000	0.000
168	A	183	PHE	0	-0.009	-0.002	14.217	-0.662	-0.662	0.000	0.000	0.000	0.000
169	A	184	GLY	0	-0.007	0.000	13.347	-0.888	-0.888	0.000	0.000	0.000	0.000
170	A	185	LYS	1	0.937	0.979	12.220	18.007	18.007	0.000	0.000	0.000	0.000
171	A	186	ALA	0	0.030	0.019	13.179	1.254	1.254	0.000	0.000	0.000	0.000
172	A	187	ALA	0	-0.026	-0.018	14.886	-0.302	-0.302	0.000	0.000	0.000	0.000
173	A	188	SER	0	-0.002	-0.008	17.383	0.569	0.569	0.000	0.000	0.000	0.000
174	A	189	ARG	1	0.879	0.944	19.610	12.094	12.094	0.000	0.000	0.000	0.000
175	A	190	ALA	0	-0.026	-0.027	21.710	-0.041	-0.041	0.000	0.000	0.000	0.000
176	A	191	GLY	0	0.005	-0.008	23.118	0.413	0.413	0.000	0.000	0.000	0.000
177	A	192	SER	0	-0.015	-0.001	26.071	-0.196	-0.196	0.000	0.000	0.000	0.000
178	A	193	PHE	0	0.019	0.000	22.085	-0.199	-0.199	0.000	0.000	0.000	0.000
179	A	194	LEU	0	0.020	0.015	25.082	0.119	0.119	0.000	0.000	0.000	0.000
180	A	195	ALA	0	0.017	0.015	28.705	0.182	0.182	0.000	0.000	0.000	0.000
181	A	196	GLY	0	0.053	0.052	32.489	-0.064	-0.064	0.000	0.000	0.000	0.000
182	A	197	ALA	0	-0.057	-0.040	34.480	0.091	0.091	0.000	0.000	0.000	0.000
183	A	198	GLY	0	0.038	0.022	37.469	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	199	VAL	0	-0.018	-0.014	40.833	0.017	0.017	0.000	0.000	0.000	0.000
185	A	200	PHE	0	-0.024	-0.009	44.257	0.028	0.028	0.000	0.000	0.000	0.000
186	A	201	GLU	-1	-0.956	-0.981	47.795	-5.946	-5.946	0.000	0.000	0.000	0.000
187	A	202	ALA	0	0.014	0.001	51.218	0.033	0.033	0.000	0.000	0.000	0.000
188	A	203	VAL	0	0.009	0.005	54.538	0.020	0.020	0.000	0.000	0.000	0.000
189	A	204	ILE	0	-0.008	-0.002	57.781	0.037	0.037	0.000	0.000	0.000	0.000
190	A	205	THR	0	0.062	0.022	60.781	0.065	0.065	0.000	0.000	0.000	0.000
191	A	206	GLY	0	0.054	0.039	64.300	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	207	LYS	1	0.861	0.970	66.400	4.776	4.776	0.000	0.000	0.000	0.000
193	A	217	THR	0	0.027	-0.003	71.445	0.009	0.009	0.000	0.000	0.000	0.000
194	A	218	ILE	0	0.053	0.018	69.381	-0.046	-0.046	0.000	0.000	0.000	0.000
195	A	219	ASP	-1	-0.891	-0.939	67.517	-4.671	-4.671	0.000	0.000	0.000	0.000
196	A	220	PRO	0	0.024	0.009	64.474	-0.089	-0.089	0.000	0.000	0.000	0.000
197	A	221	VAL	0	0.029	0.006	63.024	-0.103	-0.103	0.000	0.000	0.000	0.000
198	A	222	VAL	0	-0.031	-0.005	62.972	-0.082	-0.082	0.000	0.000	0.000	0.000
199	A	223	ALA	0	0.003	-0.012	61.871	-0.073	-0.073	0.000	0.000	0.000	0.000
200	A	224	ALA	0	-0.022	-0.014	59.062	-0.107	-0.107	0.000	0.000	0.000	0.000
201	A	225	SER	0	-0.016	-0.008	57.978	-0.119	-0.119	0.000	0.000	0.000	0.000
202	A	226	SER	0	0.050	0.036	58.355	-0.104	-0.104	0.000	0.000	0.000	0.000
203	A	227	ILE	0	0.001	-0.003	54.776	-0.120	-0.120	0.000	0.000	0.000	0.000
204	A	228	VAL	0	-0.021	-0.006	53.522	-0.134	-0.134	0.000	0.000	0.000	0.000
205	A	229	LEU	0	0.021	0.021	53.213	-0.140	-0.140	0.000	0.000	0.000	0.000
206	A	230	SER	0	-0.019	-0.025	53.563	-0.079	-0.079	0.000	0.000	0.000	0.000
207	A	231	LEU	0	-0.088	-0.044	49.847	-0.112	-0.112	0.000	0.000	0.000	0.000
208	A	232	GLN	0	-0.034	-0.033	49.045	-0.085	-0.085	0.000	0.000	0.000	0.000
209	A	233	GLN	0	-0.011	0.011	48.725	-0.063	-0.063	0.000	0.000	0.000	0.000
210	A	234	LEU	0	-0.063	-0.040	46.613	-0.101	-0.101	0.000	0.000	0.000	0.000
211	A	235	VAL	0	-0.069	0.009	43.113	-0.194	-0.194	0.000	0.000	0.000	0.000
212	A	236	SER	0	-0.009	-0.004	42.811	0.167	0.167	0.000	0.000	0.000	0.000
213	A	237	ARG	1	0.935	0.965	39.042	7.614	7.614	0.000	0.000	0.000	0.000
214	A	238	GLU	-1	-0.833	-0.931	38.760	-7.772	-7.772	0.000	0.000	0.000	0.000
215	A	239	THR	0	-0.020	-0.022	37.033	-0.032	-0.032	0.000	0.000	0.000	0.000
216	A	240	ASP	-1	-0.833	-0.887	32.708	-10.014	-10.014	0.000	0.000	0.000	0.000
217	A	241	PRO	0	-0.043	-0.034	30.566	0.152	0.152	0.000	0.000	0.000	0.000
218	A	242	LEU	0	-0.062	-0.043	29.446	-0.060	-0.060	0.000	0.000	0.000	0.000
219	A	243	ASP	-1	-0.946	-0.966	33.386	-8.467	-8.467	0.000	0.000	0.000	0.000
220	A	244	SER	0	-0.031	-0.008	36.148	0.219	0.219	0.000	0.000	0.000	0.000
221	A	245	LYS	1	0.858	0.931	37.866	7.994	7.994	0.000	0.000	0.000	0.000
222	A	246	VAL	0	0.048	0.005	40.136	0.117	0.117	0.000	0.000	0.000	0.000
223	A	247	VAL	0	-0.004	-0.009	42.274	-0.043	-0.043	0.000	0.000	0.000	0.000
224	A	248	THR	0	-0.007	0.004	43.601	0.045	0.045	0.000	0.000	0.000	0.000
225	A	249	VAL	0	-0.008	-0.001	46.058	0.003	0.003	0.000	0.000	0.000	0.000
226	A	250	SER	0	-0.031	-0.018	47.130	0.011	0.011	0.000	0.000	0.000	0.000
227	A	251	LYS	1	0.946	0.986	49.254	6.010	6.010	0.000	0.000	0.000	0.000
228	A	252	VAL	0	0.076	0.023	52.065	0.003	0.003	0.000	0.000	0.000	0.000
229	A	253	ASN	0	-0.013	0.036	55.676	0.088	0.088	0.000	0.000	0.000	0.000
230	A	262	PRO	0	-0.047	-0.030	65.689	0.007	0.007	0.000	0.000	0.000	0.000
231	A	263	ASP	-1	-0.847	-0.920	67.335	-4.577	-4.577	0.000	0.000	0.000	0.000
232	A	264	SER	0	-0.079	-0.056	62.407	-0.051	-0.051	0.000	0.000	0.000	0.000
233	A	265	ILE	0	-0.010	-0.004	58.666	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	266	THR	0	-0.011	-0.003	54.590	-0.043	-0.043	0.000	0.000	0.000	0.000
235	A	267	ILE	0	-0.015	-0.021	52.678	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	268	GLY	0	-0.014	-0.014	50.434	-0.040	-0.040	0.000	0.000	0.000	0.000
237	A	269	GLY	0	0.040	0.002	47.856	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	270	THR	0	-0.003	0.000	42.326	-0.033	-0.033	0.000	0.000	0.000	0.000
239	A	271	LEU	0	0.010	0.007	41.722	0.105	0.105	0.000	0.000	0.000	0.000
240	A	272	ARG	1	0.823	0.867	33.245	8.749	8.749	0.000	0.000	0.000	0.000
241	A	273	ALA	0	0.033	0.013	37.024	0.144	0.144	0.000	0.000	0.000	0.000
242	A	274	PHE	0	0.054	0.039	30.475	-0.104	-0.104	0.000	0.000	0.000	0.000
243	A	275	THR	0	0.050	0.019	33.221	-0.085	-0.085	0.000	0.000	0.000	0.000
244	A	276	GLY	0	0.008	-0.008	35.715	0.200	0.200	0.000	0.000	0.000	0.000
245	A	277	PHE	0	0.041	0.022	37.419	0.209	0.209	0.000	0.000	0.000	0.000
246	A	278	THR	0	0.034	0.015	39.410	0.145	0.145	0.000	0.000	0.000	0.000
247	A	279	GLN	0	0.038	0.006	40.312	0.163	0.163	0.000	0.000	0.000	0.000
248	A	280	LEU	0	-0.002	0.015	41.451	0.181	0.181	0.000	0.000	0.000	0.000
249	A	281	GLN	0	0.043	0.008	42.594	0.126	0.126	0.000	0.000	0.000	0.000
250	A	282	GLN	0	0.010	-0.004	45.138	0.125	0.125	0.000	0.000	0.000	0.000
251	A	283	ARG	1	0.956	0.997	46.382	6.824	6.824	0.000	0.000	0.000	0.000
252	A	284	VAL	0	0.046	0.030	46.245	0.141	0.141	0.000	0.000	0.000	0.000
253	A	285	LYS	1	0.959	0.980	49.244	6.271	6.271	0.000	0.000	0.000	0.000
254	A	286	GLU	-1	-0.857	-0.923	51.461	-5.831	-5.831	0.000	0.000	0.000	0.000
255	A	287	VAL	0	-0.002	0.001	51.943	0.150	0.150	0.000	0.000	0.000	0.000
256	A	288	ILE	0	0.019	0.010	51.529	0.131	0.131	0.000	0.000	0.000	0.000
257	A	289	THR	0	-0.020	-0.016	55.274	0.127	0.127	0.000	0.000	0.000	0.000
258	A	290	LYS	1	0.850	0.901	56.113	5.749	5.749	0.000	0.000	0.000	0.000
259	A	291	GLN	0	0.003	0.000	56.851	0.123	0.123	0.000	0.000	0.000	0.000
260	A	292	ALA	0	0.051	0.044	59.613	0.071	0.071	0.000	0.000	0.000	0.000
261	A	293	ALA	0	-0.006	-0.011	61.286	0.104	0.104	0.000	0.000	0.000	0.000
262	A	294	VAL	0	-0.072	-0.034	62.675	0.099	0.099	0.000	0.000	0.000	0.000
263	A	295	HIS	0	-0.021	-0.009	62.620	0.081	0.081	0.000	0.000	0.000	0.000
264	A	296	ARG	1	0.948	0.977	65.969	4.433	4.433	0.000	0.000	0.000	0.000
265	A	297	CYS	0	-0.011	-0.017	63.750	0.050	0.050	0.000	0.000	0.000	0.000
266	A	298	ASN	0	-0.033	-0.019	63.336	-0.024	-0.024	0.000	0.000	0.000	0.000
267	A	299	ALA	0	0.019	-0.005	58.261	-0.039	-0.039	0.000	0.000	0.000	0.000
268	A	300	SER	0	-0.021	0.013	56.588	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	301	VAL	0	0.016	0.011	51.247	-0.051	-0.051	0.000	0.000	0.000	0.000
270	A	302	ASN	0	-0.016	-0.019	49.615	-0.103	-0.103	0.000	0.000	0.000	0.000
271	A	303	LEU	0	0.007	-0.009	45.793	-0.019	-0.019	0.000	0.000	0.000	0.000
272	A	304	THR	0	0.033	0.020	44.129	-0.146	-0.146	0.000	0.000	0.000	0.000
273	A	305	PRO	0	-0.041	0.005	46.052	0.084	0.084	0.000	0.000	0.000	0.000
274	A	306	ASN	0	-0.005	-0.021	46.883	-0.026	-0.026	0.000	0.000	0.000	0.000
275	A	307	GLY	0	0.064	0.042	45.540	-0.052	-0.052	0.000	0.000	0.000	0.000
276	A	308	ARG	1	0.896	0.958	41.281	6.970	6.970	0.000	0.000	0.000	0.000
277	A	309	GLU	-1	-0.853	-0.924	40.141	-7.402	-7.402	0.000	0.000	0.000	0.000
278	A	310	PRO	0	-0.003	0.004	39.157	-0.103	-0.103	0.000	0.000	0.000	0.000
279	A	311	MET	0	-0.004	0.036	32.148	-0.038	-0.038	0.000	0.000	0.000	0.000
280	A	312	PRO	0	-0.002	0.001	32.487	0.043	0.043	0.000	0.000	0.000	0.000
281	A	313	PRO	0	0.013	-0.014	31.734	-0.133	-0.133	0.000	0.000	0.000	0.000
282	A	314	THR	0	0.042	0.022	25.244	0.120	0.120	0.000	0.000	0.000	0.000
283	A	315	VAL	0	-0.047	-0.025	26.602	-0.168	-0.168	0.000	0.000	0.000	0.000
284	A	316	ASN	0	0.012	0.023	21.063	0.238	0.238	0.000	0.000	0.000	0.000
285	A	317	ASN	0	0.029	0.005	21.810	-0.243	-0.243	0.000	0.000	0.000	0.000
286	A	318	LYS	1	0.987	0.986	21.108	13.200	13.200	0.000	0.000	0.000	0.000
287	A	319	ASP	-1	-0.844	-0.917	20.055	-14.135	-14.135	0.000	0.000	0.000	0.000
288	A	320	LEU	0	-0.004	0.016	17.351	-0.944	-0.944	0.000	0.000	0.000	0.000
289	A	321	TYR	0	-0.049	-0.053	16.228	-1.150	-1.150	0.000	0.000	0.000	0.000
290	A	322	LYS	1	0.824	0.904	16.322	14.298	14.298	0.000	0.000	0.000	0.000
291	A	323	GLN	0	0.036	0.012	13.741	-1.592	-1.592	0.000	0.000	0.000	0.000
292	A	324	PHE	0	0.036	0.003	12.140	-2.039	-2.039	0.000	0.000	0.000	0.000
293	A	325	LYS	1	0.852	0.925	11.655	16.100	16.100	0.000	0.000	0.000	0.000
294	A	326	LYS	1	0.925	0.981	8.829	26.482	26.482	0.000	0.000	0.000	0.000
295	A	327	VAL	0	0.049	0.029	7.055	-3.862	-3.862	0.000	0.000	0.000	0.000
296	A	328	VAL	0	0.003	0.002	6.746	-3.802	-3.802	0.000	0.000	0.000	0.000
297	A	329	ARG	1	0.847	0.931	7.362	21.332	21.332	0.000	0.000	0.000	0.000
298	A	330	ASP	-1	-0.887	-0.949	4.490	-45.868	-45.704	-0.001	-0.013	-0.150	0.000
299	A	331	LEU	0	-0.111	-0.050	2.649	-28.750	-25.238	0.370	-1.742	-2.141	-0.017
300	A	332	LEU	0	-0.036	-0.010	3.855	-7.621	-7.199	0.000	-0.139	-0.283	-0.001
301	A	333	GLY	0	0.066	0.029	6.072	-1.682	-1.682	0.000	0.000	0.000	0.000
302	A	334	GLN	0	-0.069	-0.042	6.862	3.210	3.210	0.000	0.000	0.000	0.000
303	A	335	GLU	-1	-0.912	-0.961	9.478	-20.281	-20.281	0.000	0.000	0.000	0.000
304	A	336	ALA	0	-0.031	-0.009	9.790	2.006	2.006	0.000	0.000	0.000	0.000
305	A	337	PHE	0	-0.013	-0.021	11.609	1.391	1.391	0.000	0.000	0.000	0.000
306	A	338	VAL	0	0.027	0.032	13.361	0.914	0.914	0.000	0.000	0.000	0.000
307	A	339	GLU	-1	-0.767	-0.871	16.971	-14.902	-14.902	0.000	0.000	0.000	0.000
308	A	340	ALA	0	0.023	0.010	19.672	0.536	0.536	0.000	0.000	0.000	0.000
309	A	341	ALA	0	0.007	0.020	22.148	0.286	0.286	0.000	0.000	0.000	0.000
310	A	342	PRO	0	0.014	0.003	25.884	-0.148	-0.148	0.000	0.000	0.000	0.000
311	A	343	VAL	0	0.009	0.006	26.947	0.158	0.158	0.000	0.000	0.000	0.000
312	A	344	MET	0	-0.037	-0.022	29.664	0.132	0.132	0.000	0.000	0.000	0.000
313	A	345	GLY	0	0.020	0.011	30.523	0.200	0.200	0.000	0.000	0.000	0.000
314	A	346	SER	0	-0.072	-0.029	31.196	0.199	0.199	0.000	0.000	0.000	0.000
315	A	347	GLU	-1	-0.690	-0.822	25.659	-11.328	-11.328	0.000	0.000	0.000	0.000
316	A	348	ASP	-1	-0.740	-0.873	29.082	-9.775	-9.775	0.000	0.000	0.000	0.000
317	A	349	PHE	0	0.036	-0.004	21.462	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	350	SER	0	-0.062	-0.022	26.833	-0.085	-0.085	0.000	0.000	0.000	0.000
319	A	351	TYR	0	-0.033	-0.030	28.749	0.164	0.164	0.000	0.000	0.000	0.000
320	A	352	PHE	0	-0.016	-0.015	25.511	0.175	0.175	0.000	0.000	0.000	0.000
321	A	353	ALA	0	-0.022	-0.013	24.675	-0.032	-0.032	0.000	0.000	0.000	0.000
322	A	354	GLU	-1	-0.924	-0.937	26.229	-8.968	-8.968	0.000	0.000	0.000	0.000
323	A	355	THR	0	-0.051	-0.036	29.409	0.243	0.243	0.000	0.000	0.000	0.000
324	A	356	ILE	0	-0.014	0.005	24.121	0.102	0.102	0.000	0.000	0.000	0.000
325	A	357	PRO	0	-0.027	-0.004	22.746	-0.132	-0.132	0.000	0.000	0.000	0.000
326	A	358	GLY	0	0.075	0.023	22.006	-0.244	-0.244	0.000	0.000	0.000	0.000
327	A	359	HIS	0	-0.064	-0.028	16.276	0.507	0.507	0.000	0.000	0.000	0.000
328	A	360	PHE	0	0.029	0.019	19.226	-0.425	-0.425	0.000	0.000	0.000	0.000
329	A	361	SER	0	-0.051	-0.026	16.394	-0.448	-0.448	0.000	0.000	0.000	0.000
330	A	362	LEU	0	0.016	-0.004	18.618	0.443	0.443	0.000	0.000	0.000	0.000
331	A	363	LEU	0	-0.012	-0.004	13.566	-1.157	-1.157	0.000	0.000	0.000	0.000
332	A	364	GLY	0	-0.016	-0.002	16.554	0.922	0.922	0.000	0.000	0.000	0.000
333	A	365	MET	0	-0.025	0.033	17.063	-0.692	-0.692	0.000	0.000	0.000	0.000
334	A	366	GLN	0	-0.002	0.008	19.630	0.071	0.071	0.000	0.000	0.000	0.000
335	A	367	ASP	-1	-0.821	-0.917	20.702	-13.422	-13.422	0.000	0.000	0.000	0.000
336	A	368	GLU	-1	-0.884	-0.958	21.565	-14.409	-14.409	0.000	0.000	0.000	0.000
337	A	369	THR	0	-0.070	-0.035	23.993	0.382	0.382	0.000	0.000	0.000	0.000
338	A	370	ASN	0	-0.102	-0.053	26.139	0.444	0.444	0.000	0.000	0.000	0.000
339	A	371	GLY	0	0.037	0.030	27.074	0.398	0.398	0.000	0.000	0.000	0.000
340	A	372	TYR	0	-0.088	-0.042	22.075	0.198	0.198	0.000	0.000	0.000	0.000
341	A	373	ALA	0	0.037	0.037	26.584	0.048	0.048	0.000	0.000	0.000	0.000
342	A	374	SER	0	-0.009	-0.017	27.683	-0.305	-0.305	0.000	0.000	0.000	0.000
343	A	375	SER	0	-0.011	-0.018	26.852	0.051	0.051	0.000	0.000	0.000	0.000
344	A	376	HIS	0	-0.019	-0.012	28.704	0.117	0.117	0.000	0.000	0.000	0.000
345	A	377	SER	0	0.000	0.012	31.557	0.363	0.363	0.000	0.000	0.000	0.000
346	A	378	PRO	0	0.073	0.018	32.489	-0.212	-0.212	0.000	0.000	0.000	0.000
347	A	379	LEU	0	0.008	-0.010	32.270	-0.021	-0.021	0.000	0.000	0.000	0.000
348	A	380	TYR	0	-0.020	0.019	23.405	-0.359	-0.359	0.000	0.000	0.000	0.000
349	A	381	ARG	1	0.956	0.974	24.704	11.820	11.820	0.000	0.000	0.000	0.000
350	A	382	ILE	0	0.048	0.002	19.887	-0.376	-0.376	0.000	0.000	0.000	0.000
351	A	383	ASN	0	-0.007	0.018	18.902	0.416	0.416	0.000	0.000	0.000	0.000
352	A	384	GLU	-1	-0.744	-0.896	18.513	-13.172	-13.172	0.000	0.000	0.000	0.000
353	A	385	ASP	-1	-0.852	-0.922	15.386	-17.038	-17.038	0.000	0.000	0.000	0.000
354	A	386	VAL	0	-0.051	-0.032	14.048	-1.498	-1.498	0.000	0.000	0.000	0.000
355	A	387	LEU	0	-0.004	-0.014	13.620	-0.820	-0.820	0.000	0.000	0.000	0.000
356	A	388	PRO	0	0.040	0.008	10.164	-0.524	-0.524	0.000	0.000	0.000	0.000
357	A	389	TYR	0	0.001	0.003	9.111	-1.994	-1.994	0.000	0.000	0.000	0.000
358	A	390	GLY	0	0.068	0.004	9.802	-0.972	-0.972	0.000	0.000	0.000	0.000
359	A	391	ALA	0	0.014	0.034	11.106	0.182	0.182	0.000	0.000	0.000	0.000
360	A	392	ALA	0	0.007	0.001	6.019	-0.056	-0.056	0.000	0.000	0.000	0.000
361	A	393	ILE	0	-0.020	-0.012	7.640	-0.237	-0.237	0.000	0.000	0.000	0.000
362	A	394	HIS	0	0.016	-0.003	9.295	0.022	0.022	0.000	0.000	0.000	0.000
363	A	395	ALA	0	0.000	-0.019	8.597	0.371	0.371	0.000	0.000	0.000	0.000
364	A	396	SER	0	-0.018	-0.021	5.491	-0.374	-0.374	0.000	0.000	0.000	0.000
365	A	397	MET	0	-0.036	0.005	7.489	-0.338	-0.338	0.000	0.000	0.000	0.000
366	A	398	ALA	0	0.024	0.016	10.596	0.809	0.809	0.000	0.000	0.000	0.000
367	A	399	VAL	0	0.008	0.006	8.132	0.718	0.718	0.000	0.000	0.000	0.000
368	A	400	GLN	0	-0.039	-0.029	7.134	0.259	0.259	0.000	0.000	0.000	0.000
369	A	401	TYR	0	0.069	0.046	10.326	0.939	0.939	0.000	0.000	0.000	0.000
370	A	402	LEU	0	0.015	0.021	13.843	0.626	0.626	0.000	0.000	0.000	0.000
371	A	403	LYS	1	0.862	0.938	8.210	23.883	23.883	0.000	0.000	0.000	0.000
372	A	404	GLU	-1	-0.931	-0.964	13.311	-19.300	-19.300	0.000	0.000	0.000	0.000
373	A	405	LYS	1	0.889	0.966	15.263	13.310	13.310	0.000	0.000	0.000	0.000
374	A	406	ALA	0	-0.040	-0.021	17.165	0.664	0.664	0.000	0.000	0.000	0.000
375	A	407	SER	0	-0.083	-0.056	16.599	0.577	0.577	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:LYS)