FMO DATABASE

FMODB ID: 52GVZ

Calculation Name: 3GD0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GD0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Z4I2

Base Structure: X-ray

Registration Date: 2023-06-26

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	365
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5603135.875586
FMO2-HF: Nuclear repulsion	5466134.882577
FMO2-HF: Total energy	-137000.993008
FMO2-MP2: Total energy	-137406.38287

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:37:VAL)

Summations of interaction energy for fragment #1(A:37: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.
-16.937	-13.51	22.255	-10.28	-15.399	0.001

Interaction energy analysis for fragmet #1(A:37: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 : 0.015

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	39	ALA	0	0.009	-0.009	2.512	-3.426	-0.679	1.167	-1.827	-2.086	-0.011
4	A	40	THR	0	-0.017	-0.026	5.220	0.016	0.119	-0.001	-0.004	-0.098	0.000
5	A	41	ILE	0	0.001	0.015	3.677	-0.246	-0.005	0.007	-0.043	-0.204	0.000
6	A	42	PRO	0	-0.028	0.001	6.520	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	43	LEU	0	0.021	0.011	10.034	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	44	THR	0	-0.029	-0.024	11.975	0.012	0.012	0.000	0.000	0.000	0.000
9	A	45	ILE	0	0.027	0.006	15.284	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	46	THR	0	0.032	-0.005	18.148	0.008	0.008	0.000	0.000	0.000	0.000
11	A	47	ASN	0	-0.013	0.011	21.322	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	48	ASN	0	0.016	0.007	24.375	0.006	0.006	0.000	0.000	0.000	0.000
13	A	49	SER	0	0.023	-0.002	26.832	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	50	GLY	0	-0.001	-0.005	28.759	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	51	ARG	1	0.778	0.883	31.043	0.013	0.013	0.000	0.000	0.000	0.000
16	A	52	ALA	0	0.017	0.000	31.989	0.001	0.001	0.000	0.000	0.000	0.000
17	A	53	GLU	-1	-0.864	-0.907	31.665	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	54	GLN	0	0.012	0.010	29.624	0.001	0.001	0.000	0.000	0.000	0.000
19	A	55	ILE	0	0.010	0.009	23.909	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	56	HIS	0	-0.047	-0.009	24.876	0.004	0.004	0.000	0.000	0.000	0.000
21	A	57	ILE	0	0.027	0.007	18.228	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	58	TYR	0	0.049	0.023	19.865	0.003	0.003	0.000	0.000	0.000	0.000
23	A	59	ASN	0	0.048	0.049	11.979	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	60	LEU	0	-0.005	-0.004	16.324	0.005	0.005	0.000	0.000	0.000	0.000
25	A	61	GLY	0	0.029	-0.001	14.750	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	62	THR	0	-0.034	-0.008	13.995	0.005	0.005	0.000	0.000	0.000	0.000
27	A	63	GLU	-1	-0.849	-0.893	11.715	0.000	0.000	0.000	0.000	0.000	0.000
28	A	64	LEU	0	-0.006	-0.007	7.126	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	65	SER	0	-0.019	-0.012	10.844	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	66	SER	0	-0.032	-0.049	12.157	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	67	GLY	0	0.025	0.015	14.630	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	68	ARG	1	0.924	0.963	16.193	0.012	0.012	0.000	0.000	0.000	0.000
33	A	69	GLN	0	0.061	0.034	16.622	0.003	0.003	0.000	0.000	0.000	0.000
34	A	70	GLY	0	0.010	-0.023	17.778	0.005	0.005	0.000	0.000	0.000	0.000
35	A	71	TRP	0	-0.018	0.007	17.011	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	72	ALA	0	0.020	0.019	13.337	0.004	0.004	0.000	0.000	0.000	0.000
37	A	73	ASP	-1	-0.750	-0.864	15.281	0.029	0.029	0.000	0.000	0.000	0.000
38	A	74	ALA	0	0.030	-0.001	15.047	0.002	0.002	0.000	0.000	0.000	0.000
39	A	75	SER	0	-0.074	-0.044	14.755	0.006	0.006	0.000	0.000	0.000	0.000
40	A	76	GLY	0	0.019	0.009	11.365	0.009	0.009	0.000	0.000	0.000	0.000
41	A	77	ALA	0	-0.045	-0.007	11.945	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	78	PHE	0	0.044	0.019	13.388	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	79	HIS	1	0.788	0.879	15.193	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	80	PRO	0	-0.002	0.014	18.839	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	81	TRP	0	0.040	0.012	20.196	0.004	0.004	0.000	0.000	0.000	0.000
46	A	82	PRO	0	-0.022	-0.004	23.038	0.000	0.000	0.000	0.000	0.000	0.000
47	A	83	ALA	0	0.006	-0.009	26.454	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	84	GLY	0	0.026	0.020	28.442	0.001	0.001	0.000	0.000	0.000	0.000
49	A	85	GLY	0	-0.034	-0.021	29.775	0.001	0.001	0.000	0.000	0.000	0.000
50	A	86	ASN	0	-0.037	0.003	32.594	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	87	PRO	0	0.058	0.003	35.115	0.001	0.001	0.000	0.000	0.000	0.000
52	A	88	PRO	0	0.018	-0.002	30.882	0.001	0.001	0.000	0.000	0.000	0.000
53	A	89	THR	0	-0.030	-0.006	31.714	0.001	0.001	0.000	0.000	0.000	0.000
54	A	90	PRO	0	0.008	-0.004	30.739	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	91	ALA	0	0.012	0.022	25.778	0.001	0.001	0.000	0.000	0.000	0.000
56	A	92	PRO	0	-0.022	-0.011	24.983	0.001	0.001	0.000	0.000	0.000	0.000
57	A	93	ASP	-1	-0.850	-0.925	25.871	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	94	ALA	0	0.000	0.003	20.968	0.002	0.002	0.000	0.000	0.000	0.000
59	A	95	SER	0	-0.124	-0.063	21.276	0.001	0.001	0.000	0.000	0.000	0.000
60	A	96	ILE	0	-0.011	0.001	17.431	0.004	0.004	0.000	0.000	0.000	0.000
61	A	97	PRO	0	-0.007	-0.010	21.760	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	98	GLY	0	0.036	0.015	22.117	0.002	0.002	0.000	0.000	0.000	0.000
63	A	99	PRO	0	-0.066	-0.022	21.385	0.003	0.003	0.000	0.000	0.000	0.000
64	A	100	ALA	0	0.032	0.006	24.042	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	101	PRO	0	0.027	0.002	26.879	0.000	0.000	0.000	0.000	0.000	0.000
66	A	102	GLY	0	-0.003	0.005	27.725	0.002	0.002	0.000	0.000	0.000	0.000
67	A	103	ARG	1	0.913	0.969	25.205	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	104	SER	0	0.019	0.000	19.726	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	105	THR	0	-0.029	-0.003	19.846	0.004	0.004	0.000	0.000	0.000	0.000
70	A	106	THR	0	-0.009	-0.013	13.786	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	107	ILE	0	-0.003	0.018	13.214	0.003	0.003	0.000	0.000	0.000	0.000
72	A	108	GLN	0	0.009	0.009	9.635	0.001	0.001	0.000	0.000	0.000	0.000
73	A	109	ILE	0	-0.027	-0.008	7.649	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	110	PRO	0	0.069	0.032	6.873	0.014	0.014	0.000	0.000	0.000	0.000
75	A	111	LYS	1	0.836	0.921	1.512	-3.102	-10.402	16.663	-5.126	-4.236	0.036
76	A	112	PHE	0	-0.036	-0.001	6.431	-0.061	-0.061	0.000	0.000	0.000	0.000
77	A	113	SER	0	-0.020	-0.006	8.757	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	114	GLY	0	0.023	0.002	11.364	0.011	0.011	0.000	0.000	0.000	0.000
79	A	115	ARG	1	0.891	0.957	14.260	0.047	0.047	0.000	0.000	0.000	0.000
80	A	116	ILE	0	-0.019	0.008	13.080	0.010	0.010	0.000	0.000	0.000	0.000
81	A	117	TYR	0	0.038	0.008	16.606	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	118	PHE	0	-0.007	-0.012	20.414	0.006	0.006	0.000	0.000	0.000	0.000
83	A	119	SER	0	0.008	-0.012	22.772	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	120	TYR	0	0.040	0.008	26.499	0.003	0.003	0.000	0.000	0.000	0.000
85	A	121	GLY	0	0.018	0.007	29.476	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	122	ARG	1	0.906	0.952	31.846	0.013	0.013	0.000	0.000	0.000	0.000
87	A	123	LYS	1	0.947	0.983	28.258	0.000	0.000	0.000	0.000	0.000	0.000
88	A	124	MET	0	-0.028	-0.008	25.395	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	125	GLU	-1	-0.941	-0.963	28.371	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	126	PHE	0	0.013	0.007	23.427	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	127	ARG	1	0.933	0.952	27.521	0.017	0.017	0.000	0.000	0.000	0.000
92	A	128	LEU	0	0.018	0.015	24.851	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	129	THR	0	0.011	0.007	27.503	0.001	0.001	0.000	0.000	0.000	0.000
94	A	130	THR	0	-0.001	-0.010	28.235	0.001	0.001	0.000	0.000	0.000	0.000
95	A	131	GLY	0	-0.001	-0.005	26.450	0.000	0.000	0.000	0.000	0.000	0.000
96	A	132	GLY	0	-0.024	0.003	23.524	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	133	LEU	0	-0.017	-0.009	20.921	0.003	0.003	0.000	0.000	0.000	0.000
98	A	134	VAL	0	-0.038	-0.017	23.928	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	135	GLN	0	-0.003	-0.004	20.647	0.005	0.005	0.000	0.000	0.000	0.000
100	A	136	PRO	0	-0.016	-0.009	24.617	0.002	0.002	0.000	0.000	0.000	0.000
101	A	137	ALA	0	0.020	0.021	27.501	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	138	VAL	0	0.007	-0.003	29.843	0.002	0.002	0.000	0.000	0.000	0.000
103	A	139	GLN	0	0.019	0.000	31.803	0.002	0.002	0.000	0.000	0.000	0.000
104	A	140	ASN	0	-0.004	-0.006	33.827	0.001	0.001	0.000	0.000	0.000	0.000
105	A	141	PRO	0	-0.042	-0.042	36.060	0.001	0.001	0.000	0.000	0.000	0.000
106	A	142	THR	0	-0.008	-0.005	38.329	0.000	0.000	0.000	0.000	0.000	0.000
107	A	143	ASP	-1	-0.811	-0.891	31.503	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	144	PRO	0	0.031	0.017	31.772	0.001	0.001	0.000	0.000	0.000	0.000
109	A	145	ASN	0	-0.018	-0.021	29.039	0.003	0.003	0.000	0.000	0.000	0.000
110	A	146	ARG	1	0.925	0.992	31.826	0.021	0.021	0.000	0.000	0.000	0.000
111	A	147	ASP	-1	-0.917	-0.962	34.177	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	148	ILE	0	-0.099	-0.039	29.675	0.001	0.001	0.000	0.000	0.000	0.000
113	A	149	LEU	0	-0.001	0.005	29.859	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	150	PHE	0	-0.008	-0.027	24.941	0.002	0.002	0.000	0.000	0.000	0.000
115	A	151	ASN	0	-0.019	-0.018	23.401	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	152	TRP	0	-0.031	-0.031	18.826	0.008	0.008	0.000	0.000	0.000	0.000
117	A	153	SER	0	-0.035	0.010	15.590	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	154	GLU	-1	-0.816	-0.920	15.453	-0.078	-0.078	0.000	0.000	0.000	0.000
119	A	155	TYR	0	-0.015	-0.043	8.702	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	156	THR	0	0.018	0.001	7.755	0.023	0.023	0.000	0.000	0.000	0.000
121	A	157	LEU	0	-0.006	0.013	2.490	-0.745	-0.257	0.759	-0.219	-1.028	0.000
122	A	158	ASN	0	0.069	0.012	4.126	-0.311	-0.068	-0.001	-0.040	-0.202	0.000
123	A	159	ASP	-1	-0.901	-0.970	2.723	-2.347	0.112	0.802	-1.295	-1.966	-0.013
124	A	160	SER	0	-0.053	-0.018	2.911	-2.966	-1.636	0.478	-0.611	-1.196	-0.007
125	A	161	GLY	0	0.038	0.030	2.389	-1.357	-0.299	1.247	-0.938	-1.367	0.000
126	A	162	LEU	0	-0.025	-0.018	3.104	1.124	0.507	0.013	0.822	-0.217	0.000
127	A	163	TRP	0	-0.017	0.010	6.093	-0.052	-0.052	0.000	0.000	0.000	0.000
128	A	164	ILE	0	0.009	-0.005	9.751	0.042	0.042	0.000	0.000	0.000	0.000
129	A	165	ASN	0	-0.018	-0.002	12.174	0.003	0.003	0.000	0.000	0.000	0.000
130	A	166	SER	0	0.059	0.035	15.943	0.013	0.013	0.000	0.000	0.000	0.000
131	A	167	THR	0	0.026	0.005	19.436	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	168	GLN	0	0.034	0.020	21.598	0.004	0.004	0.000	0.000	0.000	0.000
133	A	169	VAL	0	0.009	0.034	23.319	0.004	0.004	0.000	0.000	0.000	0.000
134	A	170	ASP	-1	-0.830	-0.923	25.465	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	171	MET	0	-0.078	-0.038	25.810	0.006	0.006	0.000	0.000	0.000	0.000
136	A	172	PHE	0	0.012	0.021	27.178	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	173	SER	0	0.034	-0.023	27.717	0.004	0.004	0.000	0.000	0.000	0.000
138	A	174	ALA	0	-0.004	0.004	26.667	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	175	PRO	0	0.053	0.037	25.571	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	176	TYR	0	-0.071	-0.037	18.655	0.001	0.001	0.000	0.000	0.000	0.000
141	A	177	THR	0	-0.046	-0.020	19.095	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	178	VAL	0	0.017	0.010	14.823	0.008	0.008	0.000	0.000	0.000	0.000
143	A	179	GLY	0	0.015	-0.013	14.412	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	180	VAL	0	-0.008	0.005	8.474	0.008	0.008	0.000	0.000	0.000	0.000
145	A	181	ARG	1	0.881	0.942	9.946	0.012	0.012	0.000	0.000	0.000	0.000
146	A	182	ARG	1	0.958	0.971	8.473	0.177	0.177	0.000	0.000	0.000	0.000
147	A	183	GLY	0	0.112	0.082	7.620	0.092	0.092	0.000	0.000	0.000	0.000
148	A	184	ASP	-1	-0.855	-0.907	8.186	0.017	0.017	0.000	0.000	0.000	0.000
149	A	185	GLY	0	-0.060	-0.030	11.300	0.030	0.030	0.000	0.000	0.000	0.000
150	A	186	THR	0	-0.037	-0.040	13.205	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	187	THR	0	-0.013	-0.012	13.007	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	188	LEU	0	-0.014	0.002	12.888	0.002	0.002	0.000	0.000	0.000	0.000
153	A	189	SER	0	-0.051	-0.029	14.995	0.003	0.003	0.000	0.000	0.000	0.000
154	A	190	THR	0	0.004	-0.001	17.299	0.000	0.000	0.000	0.000	0.000	0.000
155	A	191	GLY	0	0.052	0.017	19.522	0.003	0.003	0.000	0.000	0.000	0.000
156	A	192	LYS	1	0.865	0.954	21.838	0.042	0.042	0.000	0.000	0.000	0.000
157	A	193	LEU	0	0.031	0.011	24.368	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	194	ARG	1	0.940	0.968	28.029	0.034	0.034	0.000	0.000	0.000	0.000
159	A	195	PRO	0	0.045	0.015	30.772	0.001	0.001	0.000	0.000	0.000	0.000
160	A	196	GLY	0	0.028	0.016	33.118	0.000	0.000	0.000	0.000	0.000	0.000
161	A	197	GLY	0	-0.052	-0.027	32.098	0.000	0.000	0.000	0.000	0.000	0.000
162	A	198	TYR	0	0.007	-0.004	29.860	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	199	ASN	0	0.028	-0.014	32.595	0.000	0.000	0.000	0.000	0.000	0.000
164	A	200	GLY	0	-0.010	0.011	35.819	0.000	0.000	0.000	0.000	0.000	0.000
165	A	201	VAL	0	0.023	0.006	31.570	0.000	0.000	0.000	0.000	0.000	0.000
166	A	202	PHE	0	0.020	0.004	32.922	0.000	0.000	0.000	0.000	0.000	0.000
167	A	203	ASN	0	-0.021	-0.030	37.010	0.001	0.001	0.000	0.000	0.000	0.000
168	A	204	ALA	0	-0.003	-0.001	37.744	0.001	0.001	0.000	0.000	0.000	0.000
169	A	205	LEU	0	0.012	0.001	34.462	0.000	0.000	0.000	0.000	0.000	0.000
170	A	206	ARG	1	0.879	0.964	38.965	0.021	0.021	0.000	0.000	0.000	0.000
171	A	207	GLY	0	-0.013	-0.002	41.999	0.001	0.001	0.000	0.000	0.000	0.000
172	A	208	GLN	0	0.004	0.024	40.513	0.000	0.000	0.000	0.000	0.000	0.000
173	A	209	SER	0	-0.005	-0.016	43.103	0.000	0.000	0.000	0.000	0.000	0.000
174	A	210	GLY	0	0.031	-0.004	44.650	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	211	GLY	0	0.048	0.024	43.468	0.000	0.000	0.000	0.000	0.000	0.000
176	A	212	TRP	0	0.006	-0.004	35.990	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	213	ALA	0	0.040	0.022	39.528	0.000	0.000	0.000	0.000	0.000	0.000
178	A	214	ASN	0	-0.048	-0.021	41.356	0.001	0.001	0.000	0.000	0.000	0.000
179	A	215	LEU	0	-0.028	0.012	35.540	0.000	0.000	0.000	0.000	0.000	0.000
180	A	216	ILE	0	-0.071	-0.020	36.392	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	217	GLN	0	0.020	0.028	34.784	0.002	0.002	0.000	0.000	0.000	0.000
182	A	218	THR	0	0.018	-0.001	37.208	0.000	0.000	0.000	0.000	0.000	0.000
183	A	219	ARG	1	0.950	1.008	37.379	0.014	0.014	0.000	0.000	0.000	0.000
184	A	220	SER	0	0.038	0.010	40.657	0.000	0.000	0.000	0.000	0.000	0.000
185	A	221	ASP	-1	-0.891	-0.962	42.448	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	222	GLY	0	-0.025	-0.017	43.616	0.000	0.000	0.000	0.000	0.000	0.000
187	A	223	THR	0	-0.039	-0.021	38.652	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	224	VAL	0	0.005	-0.002	35.410	0.000	0.000	0.000	0.000	0.000	0.000
189	A	225	LEU	0	-0.059	-0.018	33.717	0.001	0.001	0.000	0.000	0.000	0.000
190	A	226	ARG	1	0.822	0.902	30.421	0.024	0.024	0.000	0.000	0.000	0.000
191	A	227	ALA	0	-0.016	0.002	32.188	0.002	0.002	0.000	0.000	0.000	0.000
192	A	228	LEU	0	-0.008	-0.001	31.797	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	229	SER	0	0.039	0.021	29.600	0.002	0.002	0.000	0.000	0.000	0.000
194	A	230	PRO	0	0.049	-0.003	31.839	0.002	0.002	0.000	0.000	0.000	0.000
195	A	231	LEU	0	-0.027	0.006	30.125	0.002	0.002	0.000	0.000	0.000	0.000
196	A	232	TYR	0	0.006	-0.001	28.067	0.003	0.003	0.000	0.000	0.000	0.000
197	A	233	GLY	0	0.033	-0.006	34.178	0.002	0.002	0.000	0.000	0.000	0.000
198	A	234	VAL	0	-0.053	-0.023	36.924	0.002	0.002	0.000	0.000	0.000	0.000
199	A	235	GLU	-1	-0.935	-0.955	34.496	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	236	THR	0	-0.064	-0.041	37.162	0.002	0.002	0.000	0.000	0.000	0.000
201	A	237	GLY	0	0.002	0.010	39.748	0.002	0.002	0.000	0.000	0.000	0.000
202	A	238	ALA	0	-0.060	-0.008	39.681	0.001	0.001	0.000	0.000	0.000	0.000
203	A	239	LEU	0	-0.031	-0.024	38.016	0.000	0.000	0.000	0.000	0.000	0.000
204	A	240	PRO	0	0.027	0.022	41.856	0.000	0.000	0.000	0.000	0.000	0.000
205	A	241	ALA	0	0.037	-0.004	41.633	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	242	SER	0	0.057	0.026	42.486	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	243	VAL	0	-0.012	0.006	40.612	0.000	0.000	0.000	0.000	0.000	0.000
208	A	244	MET	0	-0.007	-0.012	38.045	0.000	0.000	0.000	0.000	0.000	0.000
209	A	245	ASP	-1	-0.839	-0.925	42.268	-0.031	-0.031	0.000	0.000	0.000	0.000
210	A	246	ASP	-1	-0.908	-0.949	45.092	-0.027	-0.027	0.000	0.000	0.000	0.000
211	A	247	TYR	0	-0.037	-0.028	39.052	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	248	ILE	0	0.021	0.008	40.018	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	249	ASN	0	0.068	0.038	42.938	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	250	ARG	1	0.836	0.902	45.275	0.031	0.031	0.000	0.000	0.000	0.000
215	A	251	VAL	0	-0.015	-0.001	40.145	0.000	0.000	0.000	0.000	0.000	0.000
216	A	252	TRP	0	-0.034	-0.021	39.581	0.000	0.000	0.000	0.000	0.000	0.000
217	A	253	ASN	0	0.016	0.012	45.031	0.000	0.000	0.000	0.000	0.000	0.000
218	A	254	LYS	1	0.855	0.931	42.413	0.039	0.039	0.000	0.000	0.000	0.000
219	A	255	TYR	0	-0.018	-0.039	40.400	0.000	0.000	0.000	0.000	0.000	0.000
220	A	256	THR	0	-0.015	-0.004	44.791	0.000	0.000	0.000	0.000	0.000	0.000
221	A	257	GLY	0	-0.021	-0.013	47.864	0.001	0.001	0.000	0.000	0.000	0.000
222	A	258	THR	0	-0.058	-0.027	44.758	0.000	0.000	0.000	0.000	0.000	0.000
223	A	259	ASP	-1	-0.803	-0.888	41.804	-0.039	-0.039	0.000	0.000	0.000	0.000
224	A	260	LEU	0	-0.052	-0.021	37.080	0.000	0.000	0.000	0.000	0.000	0.000
225	A	261	ILE	0	-0.029	-0.008	35.638	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	262	VAL	0	0.020	0.007	31.392	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	263	THR	0	-0.004	-0.012	30.429	0.002	0.002	0.000	0.000	0.000	0.000
228	A	264	PRO	0	-0.031	-0.007	27.306	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	265	PHE	0	-0.026	-0.020	23.740	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	266	ALA	0	0.019	0.006	22.092	0.004	0.004	0.000	0.000	0.000	0.000
231	A	267	ASP	-1	-0.891	-0.944	21.058	-0.148	-0.148	0.000	0.000	0.000	0.000
232	A	268	ARG	1	0.904	0.959	23.431	0.120	0.120	0.000	0.000	0.000	0.000
233	A	269	PRO	0	0.040	0.021	26.560	0.005	0.005	0.000	0.000	0.000	0.000
234	A	270	ASP	-1	-0.919	-0.965	29.409	-0.065	-0.065	0.000	0.000	0.000	0.000
235	A	271	VAL	0	-0.054	-0.018	28.790	0.004	0.004	0.000	0.000	0.000	0.000
236	A	272	ARG	1	0.911	0.946	31.125	0.059	0.059	0.000	0.000	0.000	0.000
237	A	273	TYR	0	-0.007	-0.001	30.219	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	274	THR	0	0.014	0.009	35.472	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	275	GLY	0	-0.014	-0.001	38.927	0.001	0.001	0.000	0.000	0.000	0.000
240	A	276	ARG	1	0.853	0.912	39.978	0.036	0.036	0.000	0.000	0.000	0.000
241	A	277	VAL	0	-0.031	-0.020	43.582	0.000	0.000	0.000	0.000	0.000	0.000
242	A	278	SER	0	0.031	0.007	45.298	0.002	0.002	0.000	0.000	0.000	0.000
243	A	279	GLY	0	0.005	-0.003	47.510	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	280	GLY	0	-0.010	-0.003	47.736	0.000	0.000	0.000	0.000	0.000	0.000
245	A	281	VAL	0	-0.024	-0.005	42.491	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	282	LEU	0	0.000	0.018	38.274	0.001	0.001	0.000	0.000	0.000	0.000
247	A	283	ARG	1	0.894	0.942	40.206	0.033	0.033	0.000	0.000	0.000	0.000
248	A	284	PHE	0	0.048	0.015	36.464	0.000	0.000	0.000	0.000	0.000	0.000
249	A	285	THR	0	-0.005	-0.001	38.554	0.000	0.000	0.000	0.000	0.000	0.000
250	A	286	ASP	-1	-0.789	-0.897	35.376	-0.056	-0.056	0.000	0.000	0.000	0.000
251	A	287	GLY	0	0.008	-0.003	36.308	0.002	0.002	0.000	0.000	0.000	0.000
252	A	288	SER	0	-0.102	-0.054	38.111	0.003	0.003	0.000	0.000	0.000	0.000
253	A	289	GLY	0	0.026	0.015	40.027	0.003	0.003	0.000	0.000	0.000	0.000
254	A	290	ALA	0	-0.017	0.008	38.969	0.002	0.002	0.000	0.000	0.000	0.000
255	A	291	VAL	0	-0.019	-0.023	39.489	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	292	VAL	0	-0.011	0.000	34.655	0.000	0.000	0.000	0.000	0.000	0.000
257	A	293	THR	0	-0.005	0.003	33.926	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	294	THR	0	-0.056	-0.022	36.522	0.002	0.002	0.000	0.000	0.000	0.000
259	A	295	PHE	0	0.024	0.016	33.088	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	296	GLN	0	0.042	0.016	38.859	0.003	0.003	0.000	0.000	0.000	0.000
261	A	297	LYS	1	0.914	0.936	40.198	0.029	0.029	0.000	0.000	0.000	0.000
262	A	298	PRO	0	-0.019	0.007	37.730	0.001	0.001	0.000	0.000	0.000	0.000
263	A	299	ASP	-1	-0.780	-0.886	38.951	-0.036	-0.036	0.000	0.000	0.000	0.000
264	A	300	ALA	0	0.009	0.001	38.324	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	301	SER	0	0.019	0.008	35.407	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	302	SER	0	-0.015	-0.015	34.292	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	303	VAL	0	0.017	0.010	33.396	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	304	PHE	0	-0.023	-0.021	32.456	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	305	GLY	0	0.000	-0.002	30.215	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	306	CYS	0	-0.096	-0.028	28.032	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	307	HIS	0	0.035	0.010	29.029	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	308	ARG	1	0.949	0.972	31.385	0.042	0.042	0.000	0.000	0.000	0.000
273	A	309	LEU	0	0.019	0.020	34.697	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	310	LEU	0	-0.072	-0.045	32.382	0.000	0.000	0.000	0.000	0.000	0.000
275	A	311	ASP	-1	-0.879	-0.922	30.617	-0.061	-0.061	0.000	0.000	0.000	0.000
276	A	312	ALA	0	0.021	-0.010	26.748	0.000	0.000	0.000	0.000	0.000	0.000
277	A	313	PRO	0	-0.011	0.008	26.096	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	314	ASN	0	-0.039	-0.029	20.545	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	315	ASP	-1	-0.806	-0.906	24.406	-0.070	-0.070	0.000	0.000	0.000	0.000
280	A	316	GLN	0	-0.103	-0.061	27.727	0.002	0.002	0.000	0.000	0.000	0.000
281	A	317	VAL	0	0.032	0.015	28.120	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	318	ARG	1	0.846	0.917	29.721	0.055	0.055	0.000	0.000	0.000	0.000
283	A	319	GLY	0	0.040	0.049	26.536	0.001	0.001	0.000	0.000	0.000	0.000
284	A	320	PRO	0	0.008	-0.021	24.737	0.000	0.000	0.000	0.000	0.000	0.000
285	A	321	ILE	0	0.022	0.021	26.687	0.001	0.001	0.000	0.000	0.000	0.000
286	A	322	SER	0	0.022	-0.008	29.383	0.004	0.004	0.000	0.000	0.000	0.000
287	A	323	ARG	1	0.957	0.995	22.920	0.118	0.118	0.000	0.000	0.000	0.000
288	A	324	THR	0	-0.003	0.008	27.583	0.000	0.000	0.000	0.000	0.000	0.000
289	A	325	LEU	0	-0.013	-0.006	29.403	0.004	0.004	0.000	0.000	0.000	0.000
290	A	326	CYS	0	-0.051	-0.007	29.174	0.004	0.004	0.000	0.000	0.000	0.000
291	A	327	ALA	0	0.020	0.013	28.004	0.003	0.003	0.000	0.000	0.000	0.000
292	A	328	GLY	0	0.056	0.031	30.056	0.003	0.003	0.000	0.000	0.000	0.000
293	A	329	PHE	0	0.003	-0.023	33.431	0.004	0.004	0.000	0.000	0.000	0.000
294	A	330	ASN	0	-0.020	-0.014	31.446	0.005	0.005	0.000	0.000	0.000	0.000
295	A	331	ARG	1	0.801	0.905	26.039	0.079	0.079	0.000	0.000	0.000	0.000
296	A	332	THR	0	-0.008	0.009	33.911	0.003	0.003	0.000	0.000	0.000	0.000
297	A	333	THR	0	-0.028	-0.033	33.963	0.003	0.003	0.000	0.000	0.000	0.000
298	A	334	LEU	0	0.001	0.014	35.087	0.001	0.001	0.000	0.000	0.000	0.000
299	A	335	LEU	0	-0.022	0.003	38.128	0.001	0.001	0.000	0.000	0.000	0.000
300	A	336	ALA	0	-0.017	0.003	39.824	0.001	0.001	0.000	0.000	0.000	0.000
301	A	337	ASN	0	-0.039	-0.030	34.904	0.003	0.003	0.000	0.000	0.000	0.000
302	A	338	PRO	0	0.003	0.018	37.815	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	339	HIS	0	-0.005	-0.006	35.842	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	340	GLN	0	-0.047	0.002	32.753	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	341	PRO	0	0.065	0.013	27.686	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	342	ASP	-1	-0.804	-0.884	30.762	-0.057	-0.057	0.000	0.000	0.000	0.000
307	A	343	ARG	1	0.968	0.976	29.770	0.056	0.056	0.000	0.000	0.000	0.000
308	A	344	SER	0	-0.034	-0.018	29.898	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	345	ALA	0	0.084	0.030	29.721	0.001	0.001	0.000	0.000	0.000	0.000
310	A	346	ALA	0	-0.046	-0.012	31.670	0.003	0.003	0.000	0.000	0.000	0.000
311	A	347	GLY	0	0.019	0.013	35.216	0.003	0.003	0.000	0.000	0.000	0.000
312	A	348	PHE	0	-0.022	-0.004	29.002	0.000	0.000	0.000	0.000	0.000	0.000
313	A	349	TYR	0	-0.046	-0.041	30.022	0.002	0.002	0.000	0.000	0.000	0.000
314	A	350	GLN	0	-0.011	-0.006	36.829	0.003	0.003	0.000	0.000	0.000	0.000
315	A	351	GLU	-1	-0.812	-0.873	40.276	-0.031	-0.031	0.000	0.000	0.000	0.000
316	A	352	PRO	0	0.013	0.008	41.663	0.000	0.000	0.000	0.000	0.000	0.000
317	A	353	VAL	0	-0.034	-0.004	41.643	0.000	0.000	0.000	0.000	0.000	0.000
318	A	354	THR	0	0.055	0.004	37.293	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	355	ASN	0	0.020	0.006	31.966	0.004	0.004	0.000	0.000	0.000	0.000
320	A	356	HIS	0	0.021	-0.002	34.860	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	357	TYR	0	-0.018	-0.018	28.473	0.002	0.002	0.000	0.000	0.000	0.000
322	A	358	ALA	0	0.020	0.008	30.375	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	359	ARG	1	0.869	0.947	31.287	0.033	0.033	0.000	0.000	0.000	0.000
324	A	360	ILE	0	-0.041	-0.024	33.522	0.000	0.000	0.000	0.000	0.000	0.000
325	A	361	ILE	0	0.026	0.016	27.740	0.001	0.001	0.000	0.000	0.000	0.000
326	A	362	HIS	1	0.738	0.836	25.862	0.068	0.068	0.000	0.000	0.000	0.000
327	A	363	ALA	0	-0.025	-0.003	29.808	0.000	0.000	0.000	0.000	0.000	0.000
328	A	364	HIS	0	-0.069	-0.040	31.703	0.004	0.004	0.000	0.000	0.000	0.000
329	A	365	MET	0	-0.015	0.018	25.001	0.003	0.003	0.000	0.000	0.000	0.000
330	A	366	ALA	0	-0.045	-0.032	26.213	0.000	0.000	0.000	0.000	0.000	0.000
331	A	367	ASP	-1	-0.844	-0.919	22.250	-0.078	-0.078	0.000	0.000	0.000	0.000
332	A	368	GLY	0	-0.021	-0.007	25.821	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	369	LYS	1	0.898	0.975	20.910	0.094	0.094	0.000	0.000	0.000	0.000
334	A	370	ALA	0	-0.026	-0.022	23.804	0.005	0.005	0.000	0.000	0.000	0.000
335	A	371	TYR	0	-0.011	0.008	18.254	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	372	GLY	0	0.010	0.000	23.620	0.005	0.005	0.000	0.000	0.000	0.000
337	A	373	PHE	0	-0.003	-0.017	26.458	0.005	0.005	0.000	0.000	0.000	0.000
338	A	374	ALA	0	0.060	0.018	24.231	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	375	PHE	0	0.043	0.007	22.876	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	376	ASP	-1	-0.767	-0.855	23.949	-0.073	-0.073	0.000	0.000	0.000	0.000
341	A	377	ASP	-1	-0.854	-0.930	19.926	-0.123	-0.123	0.000	0.000	0.000	0.000
342	A	378	VAL	0	-0.016	0.003	21.856	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	379	GLY	0	-0.029	-0.029	24.341	0.008	0.008	0.000	0.000	0.000	0.000
344	A	380	HIS	0	-0.057	-0.015	18.693	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	381	HIS	0	-0.031	-0.015	21.981	0.004	0.004	0.000	0.000	0.000	0.000
346	A	382	GLU	-1	-0.795	-0.915	17.927	-0.136	-0.136	0.000	0.000	0.000	0.000
347	A	383	SER	0	-0.014	-0.010	19.984	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	384	LEU	0	-0.018	-0.013	12.720	0.002	0.002	0.000	0.000	0.000	0.000
349	A	385	VAL	0	-0.059	-0.026	12.670	0.000	0.000	0.000	0.000	0.000	0.000
350	A	386	HIS	0	-0.006	-0.033	6.733	0.004	0.004	0.000	0.000	0.000	0.000
351	A	387	ASP	-1	-0.843	-0.939	6.709	-0.483	-0.483	0.000	0.000	0.000	0.000
352	A	388	GLY	0	0.050	0.028	5.056	-0.022	-0.022	0.000	0.000	0.000	0.000
353	A	389	ASP	-1	-0.985	-0.986	2.636	-2.692	-0.960	0.367	-0.739	-1.360	-0.006
354	A	390	PRO	0	-0.039	-0.004	2.343	-0.273	0.461	0.755	-0.238	-1.252	0.002
355	A	391	ARG	1	0.880	0.918	4.339	-0.300	-0.091	-0.001	-0.022	-0.187	0.000
356	A	392	GLY	0	0.011	-0.004	7.043	0.062	0.062	0.000	0.000	0.000	0.000
357	A	393	ALA	0	-0.020	0.007	8.465	-0.050	-0.050	0.000	0.000	0.000	0.000
358	A	394	SER	0	-0.059	-0.024	10.473	0.026	0.026	0.000	0.000	0.000	0.000
359	A	395	LEU	0	0.043	0.026	14.229	-0.013	-0.013	0.000	0.000	0.000	0.000
360	A	396	THR	0	-0.073	-0.037	16.998	0.011	0.011	0.000	0.000	0.000	0.000
361	A	397	LEU	0	0.026	0.017	20.524	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	398	ASP	-1	-0.806	-0.907	23.591	-0.031	-0.031	0.000	0.000	0.000	0.000
363	A	399	PRO	0	0.014	0.009	26.122	0.001	0.001	0.000	0.000	0.000	0.000
364	A	400	PHE	0	-0.036	-0.013	29.538	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	401	ASP	-1	-0.869	-0.926	31.942	-0.019	-0.019	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:37:VAL)