FMO DATABASE

FMODB ID: KGZ43

Calculation Name: 2DQW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DQW

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLV2

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3256060.733485
FMO2-HF: Nuclear repulsion	3160632.595554
FMO2-HF: Total energy	-95428.137931
FMO2-MP2: Total energy	-95709.014276

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:14:VAL)

Summations of interaction energy for fragment #1(A:14:VAL)

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.
-11.29	-5.713	2.69	-3.361	-4.906	-0.03

Interaction energy analysis for fragmet #1(A:14:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.009

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	16	THR	0	0.041	0.018	2.820	-3.720	-0.829	0.377	-1.351	-1.917	-0.005
4	A	17	LEU	0	-0.019	-0.003	5.127	0.700	0.748	-0.001	-0.005	-0.042	0.000
5	A	18	TRP	0	-0.024	-0.020	8.858	-0.170	-0.170	0.000	0.000	0.000	0.000
6	A	19	LEU	0	-0.010	-0.023	11.400	0.127	0.127	0.000	0.000	0.000	0.000
7	A	20	ARG	1	0.848	0.945	14.100	0.283	0.283	0.000	0.000	0.000	0.000
8	A	21	ASP	-1	-0.835	-0.905	16.025	-0.484	-0.484	0.000	0.000	0.000	0.000
9	A	22	ARG	1	0.797	0.875	12.237	0.591	0.591	0.000	0.000	0.000	0.000
10	A	23	ALA	0	0.008	0.008	7.698	0.055	0.055	0.000	0.000	0.000	0.000
11	A	24	LEU	0	-0.035	-0.015	8.191	0.003	0.003	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.803	-0.915	2.593	-10.108	-8.043	2.310	-1.895	-2.481	-0.025
13	A	26	LEU	0	-0.035	-0.022	3.409	0.864	1.095	0.002	-0.046	-0.187	0.000
14	A	27	ASP	-1	-0.850	-0.906	3.804	-1.183	-0.886	0.003	-0.060	-0.240	0.000
15	A	28	ARG	1	0.791	0.897	4.905	1.103	1.148	-0.001	-0.004	-0.039	0.000
16	A	29	VAL	0	-0.022	-0.014	8.431	-0.108	-0.108	0.000	0.000	0.000	0.000
17	A	30	ARG	1	0.767	0.870	7.074	1.362	1.362	0.000	0.000	0.000	0.000
18	A	31	LEU	0	-0.029	-0.023	11.905	0.094	0.094	0.000	0.000	0.000	0.000
19	A	32	LEU	0	-0.005	0.001	14.896	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	33	GLY	0	0.036	0.002	17.831	0.040	0.040	0.000	0.000	0.000	0.000
21	A	34	VAL	0	-0.047	-0.026	21.025	0.003	0.003	0.000	0.000	0.000	0.000
22	A	35	LEU	0	-0.010	-0.002	24.009	0.011	0.011	0.000	0.000	0.000	0.000
23	A	36	ASN	0	0.004	0.016	26.662	0.007	0.007	0.000	0.000	0.000	0.000
24	A	37	LEU	0	0.007	0.007	29.345	0.001	0.001	0.000	0.000	0.000	0.000
25	A	38	THR	0	-0.053	-0.037	32.313	0.008	0.008	0.000	0.000	0.000	0.000
26	A	39	PRO	0	-0.018	-0.013	34.836	0.002	0.002	0.000	0.000	0.000	0.000
27	A	53	ARG	1	0.989	0.984	33.754	0.133	0.133	0.000	0.000	0.000	0.000
28	A	54	ALA	0	0.073	0.031	30.172	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	55	LEU	0	-0.008	-0.009	28.062	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	56	GLU	-1	-0.924	-0.955	29.152	-0.147	-0.147	0.000	0.000	0.000	0.000
31	A	57	ARG	1	0.855	0.892	26.307	0.168	0.168	0.000	0.000	0.000	0.000
32	A	58	ALA	0	-0.002	0.000	25.338	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	59	ARG	1	0.957	0.975	24.401	0.192	0.192	0.000	0.000	0.000	0.000
34	A	60	GLU	-1	-0.853	-0.903	25.200	-0.175	-0.175	0.000	0.000	0.000	0.000
35	A	61	MET	0	-0.026	-0.015	22.454	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	62	VAL	0	0.020	0.009	19.965	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	63	ALA	0	-0.023	-0.007	20.583	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	64	GLU	-1	-0.860	-0.918	22.561	-0.193	-0.193	0.000	0.000	0.000	0.000
39	A	65	GLY	0	0.022	0.012	18.461	0.003	0.003	0.000	0.000	0.000	0.000
40	A	66	ALA	0	-0.049	-0.028	16.883	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	67	ASP	-1	-0.780	-0.868	12.378	-0.710	-0.710	0.000	0.000	0.000	0.000
42	A	68	ILE	0	-0.014	-0.004	12.793	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	69	LEU	0	-0.002	0.013	16.669	0.046	0.046	0.000	0.000	0.000	0.000
44	A	70	ASP	-1	-0.763	-0.849	20.147	-0.228	-0.228	0.000	0.000	0.000	0.000
45	A	71	LEU	0	0.012	0.020	21.849	0.024	0.024	0.000	0.000	0.000	0.000
46	A	72	GLY	0	0.047	0.022	25.388	0.003	0.003	0.000	0.000	0.000	0.000
47	A	73	ALA	0	0.008	0.008	28.039	0.003	0.003	0.000	0.000	0.000	0.000
48	A	74	GLU	-1	-0.865	-0.906	29.300	-0.073	-0.073	0.000	0.000	0.000	0.000
49	A	86	GLU	-1	-0.788	-0.904	37.080	-0.068	-0.068	0.000	0.000	0.000	0.000
50	A	87	GLU	-1	-0.787	-0.857	38.329	-0.085	-0.085	0.000	0.000	0.000	0.000
51	A	88	GLU	-1	-0.777	-0.872	32.207	-0.097	-0.097	0.000	0.000	0.000	0.000
52	A	89	LYS	1	0.822	0.895	34.117	0.087	0.087	0.000	0.000	0.000	0.000
53	A	90	ARG	1	0.877	0.915	34.742	0.077	0.077	0.000	0.000	0.000	0.000
54	A	91	ARG	1	0.818	0.908	34.945	0.082	0.082	0.000	0.000	0.000	0.000
55	A	92	LEU	0	0.032	0.007	27.855	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	93	LEU	0	0.011	0.013	30.282	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	94	PRO	0	0.025	0.008	31.502	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	95	VAL	0	-0.049	-0.010	29.081	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	96	LEU	0	0.004	0.004	24.741	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	97	GLU	-1	-0.910	-0.953	27.222	-0.168	-0.168	0.000	0.000	0.000	0.000
61	A	98	ALA	0	-0.007	-0.002	28.867	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	99	VAL	0	-0.034	-0.014	24.217	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	100	LEU	0	0.019	0.012	22.593	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	101	SER	0	-0.079	-0.041	24.224	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	102	LEU	0	-0.034	-0.021	23.198	0.000	0.000	0.000	0.000	0.000	0.000
66	A	103	GLY	0	0.007	0.020	21.314	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	104	VAL	0	-0.025	-0.013	17.294	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	105	PRO	0	-0.004	0.005	14.280	0.036	0.036	0.000	0.000	0.000	0.000
69	A	106	VAL	0	0.008	-0.002	17.537	0.019	0.019	0.000	0.000	0.000	0.000
70	A	107	SER	0	-0.021	-0.015	18.254	0.005	0.005	0.000	0.000	0.000	0.000
71	A	108	VAL	0	-0.010	-0.006	20.054	0.019	0.019	0.000	0.000	0.000	0.000
72	A	109	ASH	0	-0.067	-0.069	22.787	0.010	0.010	0.000	0.000	0.000	0.000
73	A	110	THR	0	-0.015	-0.040	25.490	0.010	0.010	0.000	0.000	0.000	0.000
74	A	111	ARG	1	0.798	0.863	27.893	0.070	0.070	0.000	0.000	0.000	0.000
75	A	112	LYS	1	0.835	0.910	30.616	0.081	0.081	0.000	0.000	0.000	0.000
76	A	113	PRO	0	0.057	0.025	30.087	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	114	GLU	-1	-0.811	-0.891	31.168	-0.076	-0.076	0.000	0.000	0.000	0.000
78	A	115	VAL	0	-0.050	-0.022	30.313	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	116	ALA	0	0.027	0.006	26.843	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	117	GLU	-1	-0.786	-0.874	27.397	-0.117	-0.117	0.000	0.000	0.000	0.000
81	A	118	GLU	-1	-0.786	-0.872	28.939	-0.119	-0.119	0.000	0.000	0.000	0.000
82	A	119	ALA	0	0.022	0.002	26.159	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	120	LEU	0	-0.026	0.000	22.580	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	121	LYS	1	0.813	0.885	25.546	0.103	0.103	0.000	0.000	0.000	0.000
85	A	122	LEU	0	-0.035	-0.011	27.835	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	123	GLY	0	0.006	-0.008	24.149	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	124	ALA	0	-0.042	-0.008	21.975	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	125	HIS	0	0.023	-0.001	16.699	0.019	0.019	0.000	0.000	0.000	0.000
89	A	126	LEU	0	-0.017	-0.007	15.259	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	127	LEU	0	0.025	0.016	18.247	0.022	0.022	0.000	0.000	0.000	0.000
91	A	128	ASN	0	0.039	0.028	20.463	0.003	0.003	0.000	0.000	0.000	0.000
92	A	129	ASP	-1	-0.706	-0.834	21.621	-0.059	-0.059	0.000	0.000	0.000	0.000
93	A	130	VAL	0	-0.024	-0.018	24.442	0.002	0.002	0.000	0.000	0.000	0.000
94	A	131	THR	0	-0.066	-0.065	27.247	0.012	0.012	0.000	0.000	0.000	0.000
95	A	132	GLY	0	0.036	0.020	25.454	0.013	0.013	0.000	0.000	0.000	0.000
96	A	133	LEU	0	-0.030	-0.019	21.944	0.013	0.013	0.000	0.000	0.000	0.000
97	A	134	ARG	1	0.822	0.904	25.804	0.010	0.010	0.000	0.000	0.000	0.000
98	A	135	ASP	-1	-0.765	-0.865	29.352	-0.040	-0.040	0.000	0.000	0.000	0.000
99	A	136	GLU	-1	-0.740	-0.870	27.448	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	137	ARG	1	0.794	0.868	28.631	0.048	0.048	0.000	0.000	0.000	0.000
101	A	138	MET	0	-0.023	-0.001	25.990	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	139	VAL	0	0.012	0.020	23.496	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	140	ALA	0	0.045	0.011	24.194	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	141	LEU	0	-0.085	-0.031	26.086	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	142	ALA	0	0.022	-0.002	20.827	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	143	ALA	0	0.017	0.021	21.207	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	144	ARG	1	0.812	0.897	22.228	0.089	0.089	0.000	0.000	0.000	0.000
108	A	145	HIS	0	-0.030	-0.023	23.303	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	146	GLY	0	0.032	0.039	19.479	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	147	VAL	0	-0.044	-0.019	17.551	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	148	ALA	0	0.043	0.025	14.300	0.038	0.038	0.000	0.000	0.000	0.000
112	A	149	ALA	0	0.023	-0.001	16.444	0.010	0.010	0.000	0.000	0.000	0.000
113	A	150	VAL	0	-0.020	-0.006	17.169	0.011	0.011	0.000	0.000	0.000	0.000
114	A	151	VAL	0	-0.016	-0.004	19.128	0.012	0.012	0.000	0.000	0.000	0.000
115	A	152	MET	0	-0.007	-0.002	20.929	0.013	0.013	0.000	0.000	0.000	0.000
116	A	153	HIS	0	0.002	0.001	23.020	0.000	0.000	0.000	0.000	0.000	0.000
117	A	154	MET	0	0.019	0.025	25.290	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	155	PRO	0	-0.014	0.021	28.988	0.003	0.003	0.000	0.000	0.000	0.000
119	A	156	VAL	0	-0.002	-0.001	31.991	0.004	0.004	0.000	0.000	0.000	0.000
120	A	157	PRO	0	0.000	-0.012	31.623	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	158	ASP	-1	-0.769	-0.851	32.645	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	159	PRO	0	-0.003	-0.018	33.788	0.004	0.004	0.000	0.000	0.000	0.000
123	A	160	ALA	0	-0.014	-0.002	35.257	0.002	0.002	0.000	0.000	0.000	0.000
124	A	161	THR	0	-0.017	-0.036	38.242	0.005	0.005	0.000	0.000	0.000	0.000
125	A	162	MET	0	-0.036	0.012	31.180	0.005	0.005	0.000	0.000	0.000	0.000
126	A	163	MET	0	0.004	0.008	34.810	0.005	0.005	0.000	0.000	0.000	0.000
127	A	164	ALA	0	0.001	0.017	36.846	0.004	0.004	0.000	0.000	0.000	0.000
128	A	165	HIS	0	-0.025	-0.034	36.012	0.006	0.006	0.000	0.000	0.000	0.000
129	A	166	ALA	0	-0.010	0.018	34.543	0.005	0.005	0.000	0.000	0.000	0.000
130	A	167	ARG	1	0.814	0.881	35.557	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	168	TYR	0	-0.031	-0.023	31.253	0.002	0.002	0.000	0.000	0.000	0.000
132	A	169	ARG	1	0.907	0.955	34.101	-0.060	-0.060	0.000	0.000	0.000	0.000
133	A	170	ASP	-1	-0.784	-0.889	28.978	0.119	0.119	0.000	0.000	0.000	0.000
134	A	171	VAL	0	-0.005	0.002	28.330	0.004	0.004	0.000	0.000	0.000	0.000
135	A	172	VAL	0	0.010	0.007	23.933	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	173	ALA	0	0.019	0.018	24.987	0.010	0.010	0.000	0.000	0.000	0.000
137	A	174	GLU	-1	-0.788	-0.909	26.344	0.072	0.072	0.000	0.000	0.000	0.000
138	A	175	VAL	0	-0.042	-0.019	23.218	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	176	LYS	1	0.876	0.920	20.712	-0.230	-0.230	0.000	0.000	0.000	0.000
140	A	177	ALA	0	-0.007	0.004	22.673	0.007	0.007	0.000	0.000	0.000	0.000
141	A	178	PHE	0	-0.029	-0.016	25.068	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	179	LEU	0	-0.013	-0.013	20.101	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	180	GLU	-1	-0.759	-0.858	18.761	0.221	0.221	0.000	0.000	0.000	0.000
144	A	181	ALA	0	-0.063	-0.028	21.199	0.002	0.002	0.000	0.000	0.000	0.000
145	A	182	GLN	0	-0.011	-0.015	23.668	0.001	0.001	0.000	0.000	0.000	0.000
146	A	183	ALA	0	0.009	0.012	18.052	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	184	ARG	1	0.915	0.938	19.804	-0.179	-0.179	0.000	0.000	0.000	0.000
148	A	185	ARG	1	0.725	0.858	20.957	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	186	ALA	0	0.030	0.003	20.493	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	187	LEU	0	-0.006	-0.007	15.273	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	188	SER	0	-0.065	-0.043	19.062	0.001	0.001	0.000	0.000	0.000	0.000
152	A	189	ALA	0	-0.041	-0.013	22.134	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	190	GLY	0	0.001	0.005	20.405	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	191	VAL	0	-0.061	-0.032	17.908	-0.031	-0.031	0.000	0.000	0.000	0.000
155	A	192	PRO	0	-0.018	0.001	14.643	0.028	0.028	0.000	0.000	0.000	0.000
156	A	193	GLN	0	0.002	-0.008	8.892	-0.078	-0.078	0.000	0.000	0.000	0.000
157	A	194	VAL	0	0.000	0.008	14.160	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	195	VAL	0	0.008	0.004	12.994	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	196	LEU	0	-0.022	-0.005	15.159	0.024	0.024	0.000	0.000	0.000	0.000
160	A	197	ASP	-1	-0.744	-0.872	16.851	-0.106	-0.106	0.000	0.000	0.000	0.000
161	A	198	PRO	0	0.004	0.000	19.343	0.013	0.013	0.000	0.000	0.000	0.000
162	A	199	GLY	0	0.050	0.023	22.282	0.006	0.006	0.000	0.000	0.000	0.000
163	A	200	PHE	0	-0.017	-0.020	21.163	0.006	0.006	0.000	0.000	0.000	0.000
164	A	201	GLY	0	-0.032	-0.019	26.013	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	202	PHE	0	0.003	-0.003	26.226	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	203	GLY	0	0.049	0.012	29.900	0.007	0.007	0.000	0.000	0.000	0.000
167	A	204	LYS	1	0.769	0.880	26.542	0.004	0.004	0.000	0.000	0.000	0.000
168	A	205	LEU	0	0.068	0.037	32.089	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	206	LEU	0	0.029	0.026	32.037	0.002	0.002	0.000	0.000	0.000	0.000
170	A	207	GLU	-1	-0.845	-0.940	31.843	0.027	0.027	0.000	0.000	0.000	0.000
171	A	208	HIS	0	0.020	0.007	30.514	0.004	0.004	0.000	0.000	0.000	0.000
172	A	209	ASN	0	0.023	0.002	27.696	0.002	0.002	0.000	0.000	0.000	0.000
173	A	210	LEU	0	0.032	0.012	26.929	0.004	0.004	0.000	0.000	0.000	0.000
174	A	211	ALA	0	-0.039	-0.019	27.570	0.009	0.009	0.000	0.000	0.000	0.000
175	A	212	LEU	0	-0.006	-0.007	24.169	0.014	0.014	0.000	0.000	0.000	0.000
176	A	213	LEU	0	-0.001	0.002	22.478	0.009	0.009	0.000	0.000	0.000	0.000
177	A	214	ARG	1	0.938	0.960	22.802	-0.047	-0.047	0.000	0.000	0.000	0.000
178	A	215	ARG	1	0.786	0.867	22.800	-0.129	-0.129	0.000	0.000	0.000	0.000
179	A	216	LEU	0	0.026	0.032	18.003	0.015	0.015	0.000	0.000	0.000	0.000
180	A	217	ASP	-1	-0.717	-0.857	16.763	0.226	0.226	0.000	0.000	0.000	0.000
181	A	218	GLU	-1	-0.823	-0.883	16.918	0.249	0.249	0.000	0.000	0.000	0.000
182	A	219	ILE	0	-0.036	-0.026	17.591	0.008	0.008	0.000	0.000	0.000	0.000
183	A	220	VAL	0	0.009	0.001	12.018	0.010	0.010	0.000	0.000	0.000	0.000
184	A	221	ALA	0	-0.045	-0.020	13.008	0.101	0.101	0.000	0.000	0.000	0.000
185	A	222	LEU	0	-0.040	-0.018	15.064	0.039	0.039	0.000	0.000	0.000	0.000
186	A	223	GLY	0	-0.035	0.003	11.151	0.005	0.005	0.000	0.000	0.000	0.000
187	A	224	HIS	0	-0.028	-0.030	10.341	0.026	0.026	0.000	0.000	0.000	0.000
188	A	225	PRO	0	-0.011	0.001	9.051	0.034	0.034	0.000	0.000	0.000	0.000
189	A	226	VAL	0	-0.002	0.009	11.071	0.014	0.014	0.000	0.000	0.000	0.000
190	A	227	LEU	0	-0.013	0.001	13.029	-0.064	-0.064	0.000	0.000	0.000	0.000
191	A	228	VAL	0	-0.007	-0.010	15.624	0.052	0.052	0.000	0.000	0.000	0.000
192	A	229	GLY	0	0.083	0.036	18.830	-0.034	-0.034	0.000	0.000	0.000	0.000
193	A	230	LEU	0	-0.037	-0.011	21.587	0.011	0.011	0.000	0.000	0.000	0.000
194	A	231	SER	0	0.056	0.020	23.518	0.003	0.003	0.000	0.000	0.000	0.000
195	A	232	ARG	1	0.793	0.886	25.251	0.107	0.107	0.000	0.000	0.000	0.000
196	A	233	LYS	1	0.883	0.957	25.623	0.086	0.086	0.000	0.000	0.000	0.000
197	A	234	ARG	1	0.873	0.913	29.622	0.020	0.020	0.000	0.000	0.000	0.000
198	A	235	THR	0	0.044	0.024	28.904	0.001	0.001	0.000	0.000	0.000	0.000
199	A	236	ILE	0	-0.022	0.009	26.002	0.005	0.005	0.000	0.000	0.000	0.000
200	A	237	GLY	0	0.020	0.039	30.102	0.001	0.001	0.000	0.000	0.000	0.000
201	A	238	GLU	-1	-0.827	-0.924	33.789	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	239	LEU	0	-0.046	-0.023	29.546	0.005	0.005	0.000	0.000	0.000	0.000
203	A	240	SER	0	-0.065	-0.057	32.190	0.000	0.000	0.000	0.000	0.000	0.000
204	A	241	GLY	0	0.042	0.034	34.241	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	242	VAL	0	-0.052	-0.010	34.160	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	243	GLU	-1	-0.899	-0.951	35.805	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	244	ASP	-1	-0.773	-0.884	37.031	-0.062	-0.062	0.000	0.000	0.000	0.000
208	A	245	PRO	0	-0.025	-0.038	33.192	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	246	ALA	0	-0.029	-0.024	32.248	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	247	GLN	0	-0.011	-0.010	32.477	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	248	ARG	1	0.772	0.899	30.158	0.049	0.049	0.000	0.000	0.000	0.000
212	A	249	VAL	0	0.056	0.050	26.654	0.001	0.001	0.000	0.000	0.000	0.000
213	A	250	HIS	0	0.057	0.021	26.787	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	251	GLY	0	0.055	0.024	27.157	0.003	0.003	0.000	0.000	0.000	0.000
215	A	252	SER	0	-0.047	-0.046	24.838	0.005	0.005	0.000	0.000	0.000	0.000
216	A	253	VAL	0	0.033	0.026	22.277	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	254	ALA	0	0.008	0.007	22.278	0.002	0.002	0.000	0.000	0.000	0.000
218	A	255	ALA	0	0.001	-0.004	23.251	0.012	0.012	0.000	0.000	0.000	0.000
219	A	256	HIS	0	-0.002	-0.021	19.054	0.019	0.019	0.000	0.000	0.000	0.000
220	A	257	LEU	0	0.018	0.019	18.379	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	258	PHE	0	-0.015	0.001	18.804	0.024	0.024	0.000	0.000	0.000	0.000
222	A	259	ALA	0	-0.001	-0.012	17.774	0.028	0.028	0.000	0.000	0.000	0.000
223	A	260	VAL	0	0.002	0.004	13.676	0.026	0.026	0.000	0.000	0.000	0.000
224	A	261	MET	0	-0.052	-0.006	14.411	0.036	0.036	0.000	0.000	0.000	0.000
225	A	262	LYS	1	0.761	0.875	16.319	-0.124	-0.124	0.000	0.000	0.000	0.000
226	A	263	GLY	0	0.015	0.016	12.747	0.056	0.056	0.000	0.000	0.000	0.000
227	A	264	VAL	0	-0.043	-0.019	11.563	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	265	ARG	1	0.888	0.932	7.973	0.061	0.061	0.000	0.000	0.000	0.000
229	A	266	LEU	0	0.020	0.029	10.582	-0.135	-0.135	0.000	0.000	0.000	0.000
230	A	267	LEU	0	-0.005	-0.002	12.873	0.086	0.086	0.000	0.000	0.000	0.000
231	A	268	ARG	1	0.793	0.873	16.503	0.137	0.137	0.000	0.000	0.000	0.000
232	A	269	VAL	0	-0.016	-0.022	19.517	0.032	0.032	0.000	0.000	0.000	0.000
233	A	270	HIS	0	0.037	0.016	21.950	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	271	ASP	-1	-0.799	-0.881	24.972	-0.129	-0.129	0.000	0.000	0.000	0.000
235	A	272	VAL	0	0.022	0.014	19.693	0.001	0.001	0.000	0.000	0.000	0.000
236	A	273	ARG	1	0.878	0.918	21.073	0.152	0.152	0.000	0.000	0.000	0.000
237	A	274	ALA	0	0.028	0.027	22.578	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	275	HIS	0	-0.024	-0.021	19.109	0.023	0.023	0.000	0.000	0.000	0.000
239	A	276	ARG	1	0.796	0.872	12.780	0.488	0.488	0.000	0.000	0.000	0.000
240	A	277	GLU	-1	-0.833	-0.890	19.117	-0.164	-0.164	0.000	0.000	0.000	0.000
241	A	278	ALA	0	-0.009	-0.005	21.196	0.008	0.008	0.000	0.000	0.000	0.000
242	A	279	LEU	0	-0.038	-0.025	14.800	0.019	0.019	0.000	0.000	0.000	0.000
243	A	280	GLY	0	0.012	0.015	16.775	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	281	VAL	0	-0.024	-0.004	18.444	0.010	0.010	0.000	0.000	0.000	0.000
245	A	282	TRP	0	0.009	-0.010	15.878	0.013	0.013	0.000	0.000	0.000	0.000
246	A	283	GLU	-1	-0.795	-0.902	12.404	-0.403	-0.403	0.000	0.000	0.000	0.000
247	A	284	ALA	0	0.001	0.012	14.052	0.011	0.011	0.000	0.000	0.000	0.000
248	A	285	LEU	0	-0.046	-0.012	16.479	0.026	0.026	0.000	0.000	0.000	0.000
249	A	286	TYR	0	-0.053	-0.030	14.235	0.032	0.032	0.000	0.000	0.000	0.000
250	A	287	GLY	0	-0.013	0.000	12.699	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:VAL)