FMO DATABASE

FMODB ID: 8573Y

Calculation Name: 3Q7M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q7M

Chain ID: A

ChEMBL ID:

UniProt ID: P77774

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	352
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5315831.074893
FMO2-HF: Nuclear repulsion	5184791.19681
FMO2-HF: Total energy	-131039.878084
FMO2-MP2: Total energy	-131426.762973

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:30:VAL)

Summations of interaction energy for fragment #1(A:30: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.
-9.709	-5.293	4.355	-2.992	-5.78	-0.023

Interaction energy analysis for fragmet #1(A:30:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.016

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	32	MET	0	0.041	0.042	3.776	-1.955	0.647	-0.034	-1.231	-1.337	0.002
4	A	33	SER	0	-0.036	-0.016	5.687	0.570	0.570	0.000	0.000	0.000	0.000
5	A	34	PRO	0	-0.034	-0.031	8.027	-0.077	-0.077	0.000	0.000	0.000	0.000
6	A	35	LEU	0	0.015	0.024	11.589	-0.034	-0.034	0.000	0.000	0.000	0.000
7	A	36	PRO	0	0.009	0.010	13.353	0.052	0.052	0.000	0.000	0.000	0.000
8	A	37	THR	0	-0.013	-0.002	15.867	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	38	VAL	0	0.008	0.001	19.050	0.006	0.006	0.000	0.000	0.000	0.000
10	A	39	GLU	-1	-0.930	-0.953	21.686	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	40	ASN	0	-0.014	-0.007	24.323	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	41	GLN	0	-0.045	-0.028	26.384	0.011	0.011	0.000	0.000	0.000	0.000
13	A	42	PHE	0	-0.050	-0.028	26.326	0.005	0.005	0.000	0.000	0.000	0.000
14	A	43	THR	0	-0.003	-0.017	28.012	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	44	PRO	0	-0.045	0.008	25.426	0.004	0.004	0.000	0.000	0.000	0.000
16	A	45	THR	0	-0.006	-0.010	27.766	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	46	THR	0	0.033	0.018	27.160	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	47	ALA	0	-0.069	-0.032	29.433	0.008	0.008	0.000	0.000	0.000	0.000
19	A	48	TRP	0	-0.022	-0.004	31.508	0.004	0.004	0.000	0.000	0.000	0.000
20	A	49	SER	0	-0.007	-0.012	28.618	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	50	THR	0	-0.033	-0.024	30.067	0.009	0.009	0.000	0.000	0.000	0.000
22	A	51	SER	0	0.021	0.014	29.255	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	52	VAL	0	0.000	-0.003	28.659	0.011	0.011	0.000	0.000	0.000	0.000
24	A	53	GLY	0	-0.016	-0.005	28.525	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	54	SER	0	-0.086	-0.043	26.324	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	55	GLY	0	0.060	0.030	24.187	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	56	ILE	0	0.005	-0.003	18.764	0.012	0.012	0.000	0.000	0.000	0.000
28	A	57	GLY	0	0.016	0.015	20.756	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	58	ASN	0	-0.066	-0.052	16.515	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	59	PHE	0	-0.054	-0.022	16.812	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	60	TYR	0	0.013	0.003	14.671	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	61	SER	0	0.007	-0.010	17.513	0.049	0.049	0.000	0.000	0.000	0.000
33	A	62	ASN	0	0.046	0.021	19.142	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	63	LEU	0	-0.022	0.022	21.473	0.017	0.017	0.000	0.000	0.000	0.000
35	A	64	HIS	0	-0.029	-0.029	23.146	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	65	PRO	0	-0.009	-0.007	25.021	0.014	0.014	0.000	0.000	0.000	0.000
37	A	66	ALA	0	0.014	0.020	28.237	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	67	LEU	0	-0.039	-0.031	31.113	0.003	0.003	0.000	0.000	0.000	0.000
39	A	68	ALA	0	0.023	0.013	33.781	0.001	0.001	0.000	0.000	0.000	0.000
40	A	69	ASP	-1	-0.907	-0.952	37.385	-0.084	-0.084	0.000	0.000	0.000	0.000
41	A	70	ASN	0	-0.061	-0.052	38.304	0.000	0.000	0.000	0.000	0.000	0.000
42	A	71	VAL	0	-0.023	-0.003	37.495	0.001	0.001	0.000	0.000	0.000	0.000
43	A	72	VAL	0	0.001	-0.006	31.273	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	73	TYR	0	0.016	-0.002	33.153	0.005	0.005	0.000	0.000	0.000	0.000
45	A	74	ALA	0	0.023	0.012	29.122	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	75	ALA	0	0.022	0.002	28.842	0.011	0.011	0.000	0.000	0.000	0.000
47	A	76	ASP	-1	-0.777	-0.879	27.015	-0.189	-0.189	0.000	0.000	0.000	0.000
48	A	77	ARG	1	0.880	0.930	23.578	0.263	0.263	0.000	0.000	0.000	0.000
49	A	78	ALA	0	-0.021	-0.010	26.937	0.008	0.008	0.000	0.000	0.000	0.000
50	A	79	GLY	0	0.038	0.002	29.846	0.011	0.011	0.000	0.000	0.000	0.000
51	A	80	LEU	0	-0.089	-0.019	31.814	0.011	0.011	0.000	0.000	0.000	0.000
52	A	81	VAL	0	0.030	0.014	31.919	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	82	LYS	1	0.843	0.908	33.546	0.131	0.131	0.000	0.000	0.000	0.000
54	A	83	ALA	0	0.036	0.038	34.683	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	84	LEU	0	-0.013	-0.011	32.621	0.004	0.004	0.000	0.000	0.000	0.000
56	A	85	ASN	0	0.037	0.007	36.846	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	86	ALA	0	0.032	0.022	35.681	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	87	ASP	-1	-0.853	-0.896	35.932	-0.087	-0.087	0.000	0.000	0.000	0.000
59	A	88	ASP	-1	-0.856	-0.925	37.329	-0.083	-0.083	0.000	0.000	0.000	0.000
60	A	89	GLY	0	0.050	0.037	34.863	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	90	LYS	1	0.823	0.905	35.648	0.074	0.074	0.000	0.000	0.000	0.000
62	A	91	GLU	-1	-0.830	-0.896	37.440	-0.106	-0.106	0.000	0.000	0.000	0.000
63	A	92	ILE	0	-0.061	-0.024	38.876	0.006	0.006	0.000	0.000	0.000	0.000
64	A	93	TRP	0	-0.023	-0.013	37.469	0.002	0.002	0.000	0.000	0.000	0.000
65	A	94	SER	0	-0.045	-0.051	37.515	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	95	VAL	0	0.016	0.018	37.541	0.006	0.006	0.000	0.000	0.000	0.000
67	A	96	SER	0	-0.048	-0.025	36.002	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	97	LEU	0	0.030	-0.002	34.563	0.006	0.006	0.000	0.000	0.000	0.000
69	A	98	ALA	0	-0.011	0.020	34.670	0.000	0.000	0.000	0.000	0.000	0.000
70	A	99	GLU	-1	-0.815	-0.902	36.194	-0.117	-0.117	0.000	0.000	0.000	0.000
71	A	100	LYS	1	0.770	0.882	38.334	0.087	0.087	0.000	0.000	0.000	0.000
72	A	101	ASP	-1	-0.718	-0.848	36.767	-0.114	-0.114	0.000	0.000	0.000	0.000
73	A	102	GLY	0	0.018	0.013	38.194	0.006	0.006	0.000	0.000	0.000	0.000
74	A	103	TRP	0	-0.135	-0.080	39.686	0.007	0.007	0.000	0.000	0.000	0.000
75	A	104	PHE	0	0.008	0.006	37.728	0.005	0.005	0.000	0.000	0.000	0.000
76	A	105	SER	0	-0.013	-0.026	40.557	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	106	LYS	1	0.821	0.898	36.793	0.110	0.110	0.000	0.000	0.000	0.000
78	A	107	GLU	-1	-0.889	-0.939	32.611	-0.146	-0.146	0.000	0.000	0.000	0.000
79	A	108	PRO	0	-0.004	0.005	30.337	0.002	0.002	0.000	0.000	0.000	0.000
80	A	109	ALA	0	0.041	0.027	32.358	0.001	0.001	0.000	0.000	0.000	0.000
81	A	110	LEU	0	-0.043	-0.018	27.129	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	111	LEU	0	-0.023	-0.007	28.313	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	112	SER	0	-0.037	-0.059	24.429	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	113	GLY	0	0.038	0.051	25.010	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	114	GLY	0	0.020	0.011	26.671	0.018	0.018	0.000	0.000	0.000	0.000
86	A	115	VAL	0	-0.013	-0.004	26.611	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	116	THR	0	0.025	-0.013	30.096	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	117	VAL	0	-0.048	-0.019	32.422	0.005	0.005	0.000	0.000	0.000	0.000
89	A	118	SER	0	0.016	0.002	35.828	0.001	0.001	0.000	0.000	0.000	0.000
90	A	119	GLY	0	0.033	0.021	38.761	0.001	0.001	0.000	0.000	0.000	0.000
91	A	120	GLY	0	-0.010	0.001	41.894	0.003	0.003	0.000	0.000	0.000	0.000
92	A	121	HIS	0	0.007	0.020	39.866	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	122	VAL	0	-0.012	-0.011	34.835	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	123	TYR	0	0.001	-0.017	34.541	0.001	0.001	0.000	0.000	0.000	0.000
95	A	124	ILE	0	-0.014	-0.018	30.094	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	125	GLY	0	0.032	0.021	30.350	0.010	0.010	0.000	0.000	0.000	0.000
97	A	126	SER	0	0.038	0.012	29.230	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	127	GLU	-1	-0.754	-0.851	24.501	-0.248	-0.248	0.000	0.000	0.000	0.000
99	A	128	LYS	1	0.798	0.895	28.426	0.142	0.142	0.000	0.000	0.000	0.000
100	A	129	ALA	0	-0.056	-0.026	31.319	0.011	0.011	0.000	0.000	0.000	0.000
101	A	130	GLN	0	-0.028	0.013	33.042	0.015	0.015	0.000	0.000	0.000	0.000
102	A	131	VAL	0	0.012	0.002	33.417	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	132	TYR	0	-0.019	-0.016	33.711	0.006	0.006	0.000	0.000	0.000	0.000
104	A	133	ALA	0	0.055	0.039	36.527	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	134	LEU	0	-0.027	-0.015	36.836	0.004	0.004	0.000	0.000	0.000	0.000
106	A	135	ASN	0	0.018	0.006	40.159	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	136	THR	0	0.030	0.002	39.385	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	137	SER	0	-0.049	-0.023	41.621	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	138	ASP	-1	-0.842	-0.895	44.231	-0.078	-0.078	0.000	0.000	0.000	0.000
110	A	139	GLY	0	0.032	0.025	40.644	0.000	0.000	0.000	0.000	0.000	0.000
111	A	140	THR	0	-0.085	-0.069	41.189	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	141	VAL	0	-0.031	-0.021	40.380	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	142	ALA	0	-0.032	-0.002	42.477	0.004	0.004	0.000	0.000	0.000	0.000
114	A	143	TRP	0	-0.030	-0.016	38.704	0.001	0.001	0.000	0.000	0.000	0.000
115	A	144	GLN	0	-0.030	-0.028	38.491	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	145	THR	0	-0.033	-0.027	39.045	0.005	0.005	0.000	0.000	0.000	0.000
117	A	146	LYS	1	0.875	0.958	36.059	0.110	0.110	0.000	0.000	0.000	0.000
118	A	147	VAL	0	0.024	0.008	33.572	0.005	0.005	0.000	0.000	0.000	0.000
119	A	148	ALA	0	-0.034	-0.041	35.132	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	149	GLY	0	0.012	0.004	31.590	0.001	0.001	0.000	0.000	0.000	0.000
121	A	150	GLU	-1	-0.762	-0.841	25.834	-0.225	-0.225	0.000	0.000	0.000	0.000
122	A	151	ALA	0	0.025	0.014	28.713	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	152	LEU	0	0.023	0.008	22.752	0.000	0.000	0.000	0.000	0.000	0.000
124	A	153	SER	0	0.007	0.018	24.249	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	154	ARG	1	0.733	0.810	23.094	0.246	0.246	0.000	0.000	0.000	0.000
126	A	155	PRO	0	0.008	-0.001	28.118	0.005	0.005	0.000	0.000	0.000	0.000
127	A	156	VAL	0	-0.008	0.022	30.484	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	157	VAL	0	-0.005	0.000	33.141	0.004	0.004	0.000	0.000	0.000	0.000
129	A	158	SER	0	-0.031	-0.047	36.814	0.000	0.000	0.000	0.000	0.000	0.000
130	A	159	ASP	-1	-0.928	-0.942	39.277	-0.083	-0.083	0.000	0.000	0.000	0.000
131	A	160	GLY	0	0.003	0.011	42.707	0.002	0.002	0.000	0.000	0.000	0.000
132	A	161	LEU	0	-0.037	-0.015	40.269	0.001	0.001	0.000	0.000	0.000	0.000
133	A	162	VAL	0	0.022	0.003	35.639	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	163	LEU	0	-0.036	-0.025	34.226	0.001	0.001	0.000	0.000	0.000	0.000
135	A	164	ILE	0	0.009	-0.009	31.869	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	165	HIS	0	-0.026	-0.025	26.837	0.014	0.014	0.000	0.000	0.000	0.000
137	A	166	THR	0	-0.044	-0.034	28.803	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	167	SER	0	-0.037	-0.052	25.204	0.005	0.005	0.000	0.000	0.000	0.000
139	A	168	ASN	0	0.002	-0.008	26.598	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	169	GLY	0	0.012	0.009	29.046	0.010	0.010	0.000	0.000	0.000	0.000
141	A	170	GLN	0	0.004	0.005	30.318	0.017	0.017	0.000	0.000	0.000	0.000
142	A	171	LEU	0	0.012	0.019	32.260	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	172	GLN	0	0.002	-0.019	34.238	0.004	0.004	0.000	0.000	0.000	0.000
144	A	173	ALA	0	0.033	0.033	36.391	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	174	LEU	0	-0.016	-0.010	37.419	0.005	0.005	0.000	0.000	0.000	0.000
146	A	175	ASN	0	-0.014	-0.012	40.595	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	176	GLU	-1	-0.883	-0.946	41.451	-0.090	-0.090	0.000	0.000	0.000	0.000
148	A	177	ALA	0	-0.019	-0.001	42.733	0.000	0.000	0.000	0.000	0.000	0.000
149	A	178	ASP	-1	-0.851	-0.942	45.734	-0.075	-0.075	0.000	0.000	0.000	0.000
150	A	179	GLY	0	0.048	0.029	41.947	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	180	ALA	0	-0.038	-0.001	42.187	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	181	VAL	0	-0.021	-0.019	40.260	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	182	LYS	1	0.851	0.946	42.584	0.077	0.077	0.000	0.000	0.000	0.000
154	A	183	TRP	0	-0.026	-0.027	37.505	0.002	0.002	0.000	0.000	0.000	0.000
155	A	184	THR	0	-0.020	-0.016	37.640	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	185	VAL	0	-0.021	0.004	36.700	0.005	0.005	0.000	0.000	0.000	0.000
157	A	186	ASN	0	-0.023	-0.024	35.409	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	187	LEU	0	-0.005	0.019	30.871	0.006	0.006	0.000	0.000	0.000	0.000
159	A	188	ASP	-1	-0.914	-0.975	31.298	-0.116	-0.116	0.000	0.000	0.000	0.000
160	A	189	MET	0	-0.063	-0.001	25.742	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	190	PRO	0	-0.024	-0.010	27.643	0.000	0.000	0.000	0.000	0.000	0.000
162	A	191	SER	0	-0.063	-0.029	23.387	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	192	LEU	0	-0.026	-0.020	24.008	0.019	0.019	0.000	0.000	0.000	0.000
164	A	193	SER	0	-0.048	-0.047	22.298	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	194	LEU	0	-0.040	-0.019	17.883	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	195	ARG	1	0.843	0.896	16.468	0.341	0.341	0.000	0.000	0.000	0.000
167	A	196	GLY	0	0.035	0.035	16.970	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	197	GLU	-1	-0.796	-0.851	17.973	-0.218	-0.218	0.000	0.000	0.000	0.000
169	A	198	SER	0	-0.007	-0.027	21.211	0.005	0.005	0.000	0.000	0.000	0.000
170	A	199	ALA	0	0.022	0.025	24.132	0.017	0.017	0.000	0.000	0.000	0.000
171	A	200	PRO	0	-0.029	-0.022	27.134	0.001	0.001	0.000	0.000	0.000	0.000
172	A	201	THR	0	0.018	-0.018	28.694	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	202	THR	0	-0.022	-0.006	31.294	0.005	0.005	0.000	0.000	0.000	0.000
174	A	203	ALA	0	0.018	-0.002	34.963	0.000	0.000	0.000	0.000	0.000	0.000
175	A	204	PHE	0	-0.060	-0.029	37.164	0.003	0.003	0.000	0.000	0.000	0.000
176	A	205	GLY	0	0.066	0.042	40.672	0.003	0.003	0.000	0.000	0.000	0.000
177	A	206	ALA	0	-0.031	-0.014	38.170	0.001	0.001	0.000	0.000	0.000	0.000
178	A	207	ALA	0	0.034	0.017	34.686	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	208	VAL	0	-0.035	-0.035	30.686	0.004	0.004	0.000	0.000	0.000	0.000
180	A	209	VAL	0	0.030	0.011	28.692	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	210	GLY	0	0.035	0.022	25.933	0.009	0.009	0.000	0.000	0.000	0.000
182	A	211	GLY	0	0.072	0.046	23.386	0.004	0.004	0.000	0.000	0.000	0.000
183	A	212	ASP	-1	-0.901	-0.900	21.174	-0.265	-0.265	0.000	0.000	0.000	0.000
184	A	213	ASN	0	0.044	-0.005	23.903	0.003	0.003	0.000	0.000	0.000	0.000
185	A	214	GLY	0	0.043	-0.013	23.848	0.011	0.011	0.000	0.000	0.000	0.000
186	A	215	ARG	1	0.813	0.895	24.660	0.129	0.129	0.000	0.000	0.000	0.000
187	A	216	VAL	0	0.021	0.028	27.024	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	217	SER	0	-0.001	-0.007	29.327	0.013	0.013	0.000	0.000	0.000	0.000
189	A	218	ALA	0	0.021	0.027	32.830	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	219	VAL	0	-0.005	-0.012	35.597	0.005	0.005	0.000	0.000	0.000	0.000
191	A	220	LEU	0	-0.025	-0.011	38.301	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	221	MET	0	0.021	0.008	37.494	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	222	GLU	-1	-0.874	-0.923	41.497	-0.066	-0.066	0.000	0.000	0.000	0.000
194	A	223	GLN	0	-0.077	-0.068	44.503	0.001	0.001	0.000	0.000	0.000	0.000
195	A	224	GLY	0	0.056	0.051	40.503	0.000	0.000	0.000	0.000	0.000	0.000
196	A	225	GLN	0	0.013	0.002	40.842	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	226	MET	0	0.009	0.008	36.079	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	227	ILE	0	-0.068	-0.022	39.042	0.005	0.005	0.000	0.000	0.000	0.000
199	A	228	TRP	0	-0.029	-0.010	31.941	0.002	0.002	0.000	0.000	0.000	0.000
200	A	229	GLN	0	0.014	-0.003	33.045	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	230	GLN	0	-0.030	-0.003	29.965	0.007	0.007	0.000	0.000	0.000	0.000
202	A	231	ARG	1	0.878	0.935	26.753	0.091	0.091	0.000	0.000	0.000	0.000
203	A	232	ILE	0	0.018	0.005	23.580	0.009	0.009	0.000	0.000	0.000	0.000
204	A	233	SER	0	-0.008	0.011	21.894	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	234	GLN	0	-0.020	-0.005	20.745	0.020	0.020	0.000	0.000	0.000	0.000
206	A	246	ASP	-1	-0.918	-0.960	11.764	-0.780	-0.780	0.000	0.000	0.000	0.000
207	A	247	VAL	0	-0.060	-0.037	13.534	0.014	0.014	0.000	0.000	0.000	0.000
208	A	248	ASP	-1	-0.784	-0.860	15.918	-0.253	-0.253	0.000	0.000	0.000	0.000
209	A	249	THR	0	-0.088	-0.048	18.993	0.030	0.030	0.000	0.000	0.000	0.000
210	A	250	THR	0	-0.014	-0.023	21.782	0.032	0.032	0.000	0.000	0.000	0.000
211	A	251	PRO	0	-0.057	-0.019	24.233	0.000	0.000	0.000	0.000	0.000	0.000
212	A	252	VAL	0	0.036	0.047	25.103	0.005	0.005	0.000	0.000	0.000	0.000
213	A	253	VAL	0	-0.019	-0.017	27.807	0.007	0.007	0.000	0.000	0.000	0.000
214	A	254	VAL	0	0.030	0.011	30.089	0.003	0.003	0.000	0.000	0.000	0.000
215	A	255	ASN	0	-0.031	-0.021	32.747	0.004	0.004	0.000	0.000	0.000	0.000
216	A	256	GLY	0	0.002	-0.001	36.156	0.004	0.004	0.000	0.000	0.000	0.000
217	A	257	VAL	0	-0.017	0.000	30.642	0.003	0.003	0.000	0.000	0.000	0.000
218	A	258	VAL	0	-0.006	-0.004	28.889	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	259	PHE	0	0.006	0.006	25.538	0.004	0.004	0.000	0.000	0.000	0.000
220	A	260	ALA	0	0.048	0.010	24.242	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	261	LEU	0	0.024	0.029	17.350	0.016	0.016	0.000	0.000	0.000	0.000
222	A	262	ALA	0	-0.017	-0.008	20.092	0.005	0.005	0.000	0.000	0.000	0.000
223	A	263	TYR	0	0.083	0.030	17.882	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	264	ASN	0	-0.070	-0.041	15.512	-0.039	-0.039	0.000	0.000	0.000	0.000
225	A	265	GLY	0	0.077	0.042	14.747	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	266	ASN	0	-0.093	-0.042	15.917	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	267	LEU	0	0.033	0.037	18.643	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	268	THR	0	-0.015	-0.024	21.174	0.024	0.024	0.000	0.000	0.000	0.000
229	A	269	ALA	0	0.032	0.034	24.862	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	270	LEU	0	-0.020	-0.021	28.199	0.009	0.009	0.000	0.000	0.000	0.000
231	A	271	ASP	-1	-0.752	-0.850	31.195	-0.072	-0.072	0.000	0.000	0.000	0.000
232	A	272	LEU	0	0.002	0.011	34.671	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	273	ARG	1	0.904	0.948	35.843	0.060	0.060	0.000	0.000	0.000	0.000
234	A	274	SER	0	-0.056	-0.062	37.931	0.002	0.002	0.000	0.000	0.000	0.000
235	A	275	GLY	0	0.066	0.041	33.975	0.000	0.000	0.000	0.000	0.000	0.000
236	A	276	GLN	0	-0.071	-0.042	33.294	0.000	0.000	0.000	0.000	0.000	0.000
237	A	277	ILE	0	-0.003	-0.004	28.711	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	278	MET	0	-0.062	-0.019	31.038	0.006	0.006	0.000	0.000	0.000	0.000
239	A	279	TRP	0	0.009	0.021	23.560	0.005	0.005	0.000	0.000	0.000	0.000
240	A	280	LYS	1	0.790	0.882	22.220	0.124	0.124	0.000	0.000	0.000	0.000
241	A	281	ARG	1	0.928	0.980	17.397	0.156	0.156	0.000	0.000	0.000	0.000
242	A	282	GLU	-1	-0.793	-0.890	19.205	-0.162	-0.162	0.000	0.000	0.000	0.000
243	A	283	LEU	0	-0.091	0.006	13.612	0.023	0.023	0.000	0.000	0.000	0.000
244	A	284	GLY	0	0.044	-0.005	14.085	0.042	0.042	0.000	0.000	0.000	0.000
245	A	285	SER	0	-0.018	-0.029	10.508	0.026	0.026	0.000	0.000	0.000	0.000
246	A	286	VAL	0	-0.024	-0.021	11.993	-0.063	-0.063	0.000	0.000	0.000	0.000
247	A	287	ASN	0	-0.013	-0.012	11.400	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	288	ASP	-1	-0.764	-0.855	14.174	-0.421	-0.421	0.000	0.000	0.000	0.000
249	A	289	PHE	0	-0.061	-0.055	17.081	0.010	0.010	0.000	0.000	0.000	0.000
250	A	290	ILE	0	0.021	0.026	19.948	0.008	0.008	0.000	0.000	0.000	0.000
251	A	291	VAL	0	-0.016	-0.023	23.337	0.006	0.006	0.000	0.000	0.000	0.000
252	A	292	ASP	-1	-0.875	-0.951	26.475	-0.105	-0.105	0.000	0.000	0.000	0.000
253	A	293	GLY	0	0.015	0.025	28.889	0.005	0.005	0.000	0.000	0.000	0.000
254	A	294	ASN	0	-0.070	-0.045	31.076	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	295	ARG	1	0.803	0.857	25.827	0.083	0.083	0.000	0.000	0.000	0.000
256	A	296	ILE	0	0.006	0.018	21.908	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	297	TYR	0	0.006	0.005	20.840	0.010	0.010	0.000	0.000	0.000	0.000
258	A	298	LEU	0	-0.019	-0.016	15.812	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	299	VAL	0	0.055	0.025	11.958	0.024	0.024	0.000	0.000	0.000	0.000
260	A	300	ASP	-1	-0.808	-0.906	9.998	-0.603	-0.603	0.000	0.000	0.000	0.000
261	A	301	GLN	0	0.090	0.050	6.426	0.050	0.050	0.000	0.000	0.000	0.000
262	A	302	ASN	0	-0.166	-0.087	5.689	-0.542	-0.542	0.000	0.000	0.000	0.000
263	A	303	ASP	-1	-0.765	-0.864	6.592	-1.370	-1.370	0.000	0.000	0.000	0.000
264	A	304	ARG	1	0.860	0.930	8.002	0.234	0.234	0.000	0.000	0.000	0.000
265	A	305	VAL	0	0.042	0.026	11.202	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	306	MET	0	-0.055	-0.022	13.542	0.060	0.060	0.000	0.000	0.000	0.000
267	A	307	ALA	0	0.047	0.041	17.678	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	308	LEU	0	-0.030	-0.024	19.354	0.017	0.017	0.000	0.000	0.000	0.000
269	A	309	THR	0	0.016	-0.017	23.147	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	310	ILE	0	0.007	0.008	26.259	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	311	ASP	-1	-0.923	-0.957	28.418	-0.064	-0.064	0.000	0.000	0.000	0.000
272	A	312	GLY	0	0.021	-0.006	25.108	0.002	0.002	0.000	0.000	0.000	0.000
273	A	313	GLY	0	-0.036	-0.068	23.741	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	314	VAL	0	-0.039	-0.039	24.608	0.005	0.005	0.000	0.000	0.000	0.000
275	A	315	THR	0	0.000	0.067	18.360	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	316	LEU	0	-0.029	-0.010	21.707	0.017	0.017	0.000	0.000	0.000	0.000
277	A	317	TRP	0	-0.004	0.001	17.825	0.012	0.012	0.000	0.000	0.000	0.000
278	A	318	THR	0	-0.051	-0.039	14.047	-0.023	-0.023	0.000	0.000	0.000	0.000
279	A	319	GLN	0	0.012	0.029	14.883	0.036	0.036	0.000	0.000	0.000	0.000
280	A	320	SER	0	0.019	-0.017	10.557	-0.060	-0.060	0.000	0.000	0.000	0.000
281	A	321	ASP	-1	-0.885	-0.942	10.107	-0.025	-0.025	0.000	0.000	0.000	0.000
282	A	322	LEU	0	-0.030	-0.018	10.341	0.003	0.003	0.000	0.000	0.000	0.000
283	A	323	LEU	0	-0.008	0.004	5.427	-0.070	-0.070	0.000	0.000	0.000	0.000
284	A	324	HIS	0	0.031	-0.007	2.607	-4.251	-2.478	4.390	-1.750	-4.414	-0.025
285	A	325	ARG	1	0.715	0.845	4.715	0.376	0.417	-0.001	-0.011	-0.029	0.000
286	A	326	LEU	0	-0.075	-0.037	5.665	0.141	0.141	0.000	0.000	0.000	0.000
287	A	327	LEU	0	-0.031	-0.030	8.945	0.150	0.150	0.000	0.000	0.000	0.000
288	A	328	THR	0	-0.027	0.005	12.174	-0.022	-0.022	0.000	0.000	0.000	0.000
289	A	329	SER	0	0.049	-0.012	15.282	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	330	PRO	0	-0.042	-0.013	17.299	0.013	0.013	0.000	0.000	0.000	0.000
291	A	331	VAL	0	0.030	0.021	19.418	0.015	0.015	0.000	0.000	0.000	0.000
292	A	332	LEU	0	-0.009	-0.005	23.169	0.002	0.002	0.000	0.000	0.000	0.000
293	A	333	TYR	0	-0.034	-0.037	25.880	0.005	0.005	0.000	0.000	0.000	0.000
294	A	334	ASN	0	-0.068	-0.049	27.854	0.005	0.005	0.000	0.000	0.000	0.000
295	A	335	GLY	0	0.020	0.010	29.455	0.006	0.006	0.000	0.000	0.000	0.000
296	A	336	ASN	0	-0.043	-0.010	24.664	0.008	0.008	0.000	0.000	0.000	0.000
297	A	337	LEU	0	0.037	0.024	19.388	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	338	VAL	0	-0.023	-0.011	20.793	0.005	0.005	0.000	0.000	0.000	0.000
299	A	339	VAL	0	0.043	0.031	15.321	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	340	GLY	0	0.048	0.011	16.977	0.029	0.029	0.000	0.000	0.000	0.000
301	A	341	ASP	-1	-0.728	-0.842	11.987	-0.461	-0.461	0.000	0.000	0.000	0.000
302	A	342	SER	0	0.016	-0.009	9.961	0.050	0.050	0.000	0.000	0.000	0.000
303	A	343	GLU	-1	-0.877	-0.929	11.753	-0.318	-0.318	0.000	0.000	0.000	0.000
304	A	344	GLY	0	0.017	0.031	14.151	0.060	0.060	0.000	0.000	0.000	0.000
305	A	345	TYR	0	-0.054	-0.039	15.281	0.068	0.068	0.000	0.000	0.000	0.000
306	A	346	LEU	0	0.005	0.014	17.345	-0.031	-0.031	0.000	0.000	0.000	0.000
307	A	347	HIS	0	-0.041	-0.041	14.549	0.064	0.064	0.000	0.000	0.000	0.000
308	A	348	TRP	0	-0.012	-0.020	18.676	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	349	ILE	0	0.012	-0.001	16.639	0.015	0.015	0.000	0.000	0.000	0.000
310	A	350	ASN	0	0.011	0.004	21.291	0.007	0.007	0.000	0.000	0.000	0.000
311	A	351	VAL	0	0.053	0.013	23.139	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	352	GLU	-1	-0.837	-0.871	24.727	-0.061	-0.061	0.000	0.000	0.000	0.000
313	A	353	ASP	-1	-0.845	-0.913	24.066	-0.037	-0.037	0.000	0.000	0.000	0.000
314	A	354	GLY	0	0.023	0.024	20.124	0.007	0.007	0.000	0.000	0.000	0.000
315	A	355	ARG	1	0.828	0.902	19.263	0.032	0.032	0.000	0.000	0.000	0.000
316	A	356	PHE	0	0.023	-0.001	14.638	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	357	VAL	0	-0.046	-0.029	20.779	0.018	0.018	0.000	0.000	0.000	0.000
318	A	358	ALA	0	-0.020	-0.010	22.602	0.009	0.009	0.000	0.000	0.000	0.000
319	A	359	GLN	0	-0.001	-0.004	17.533	-0.014	-0.014	0.000	0.000	0.000	0.000
320	A	360	GLN	0	0.047	0.024	20.860	0.016	0.016	0.000	0.000	0.000	0.000
321	A	361	LYS	1	0.849	0.925	17.476	0.229	0.229	0.000	0.000	0.000	0.000
322	A	362	VAL	0	-0.052	-0.025	20.769	0.017	0.017	0.000	0.000	0.000	0.000
323	A	363	ASP	-1	-0.729	-0.820	20.650	-0.220	-0.220	0.000	0.000	0.000	0.000
324	A	364	SER	0	-0.031	-0.023	18.935	-0.019	-0.019	0.000	0.000	0.000	0.000
325	A	365	SER	0	-0.084	-0.046	18.008	-0.028	-0.028	0.000	0.000	0.000	0.000
326	A	366	GLY	0	0.028	0.018	15.869	-0.042	-0.042	0.000	0.000	0.000	0.000
327	A	367	PHE	0	-0.036	-0.032	15.811	0.031	0.031	0.000	0.000	0.000	0.000
328	A	368	GLN	0	-0.017	-0.032	14.578	-0.062	-0.062	0.000	0.000	0.000	0.000
329	A	369	THR	0	-0.014	0.003	16.053	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	370	GLU	-1	-0.826	-0.874	19.111	-0.246	-0.246	0.000	0.000	0.000	0.000
331	A	371	PRO	0	-0.024	-0.016	19.615	0.020	0.020	0.000	0.000	0.000	0.000
332	A	372	VAL	0	0.026	0.012	22.661	0.004	0.004	0.000	0.000	0.000	0.000
333	A	373	ALA	0	-0.022	-0.011	26.206	0.009	0.009	0.000	0.000	0.000	0.000
334	A	374	ALA	0	0.031	0.008	28.513	0.002	0.002	0.000	0.000	0.000	0.000
335	A	375	ASP	-1	-0.881	-0.931	32.111	-0.101	-0.101	0.000	0.000	0.000	0.000
336	A	376	GLY	0	-0.051	-0.024	34.304	0.004	0.004	0.000	0.000	0.000	0.000
337	A	377	LYS	1	0.796	0.892	32.240	0.101	0.101	0.000	0.000	0.000	0.000
338	A	378	LEU	0	0.023	0.010	24.654	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	379	LEU	0	-0.012	-0.006	27.493	0.005	0.005	0.000	0.000	0.000	0.000
340	A	380	ILE	0	0.020	0.011	19.704	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	381	GLN	0	-0.046	-0.027	23.089	0.014	0.014	0.000	0.000	0.000	0.000
342	A	382	ALA	0	-0.007	0.003	20.555	-0.025	-0.025	0.000	0.000	0.000	0.000
343	A	383	LYS	1	0.971	0.985	12.919	0.578	0.578	0.000	0.000	0.000	0.000
344	A	384	ASP	-1	-0.878	-0.930	19.986	-0.209	-0.209	0.000	0.000	0.000	0.000
345	A	385	GLY	0	0.018	0.001	22.891	0.019	0.019	0.000	0.000	0.000	0.000
346	A	386	THR	0	-0.089	-0.045	24.985	0.020	0.020	0.000	0.000	0.000	0.000
347	A	387	VAL	0	-0.007	0.006	25.167	-0.016	-0.016	0.000	0.000	0.000	0.000
348	A	388	TYR	0	-0.040	-0.069	24.501	0.021	0.021	0.000	0.000	0.000	0.000
349	A	389	SER	0	0.032	0.031	27.645	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	390	ILE	0	-0.036	-0.016	25.274	0.007	0.007	0.000	0.000	0.000	0.000
351	A	391	THR	0	-0.011	-0.006	28.681	0.007	0.007	0.000	0.000	0.000	0.000
352	A	392	ARG	1	0.934	0.979	29.243	0.080	0.080	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:VAL)