FMO DATABASE

FMODB ID: ZNYGN

Calculation Name: 3H5T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H5T

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NMF0

Base Structure: X-ray

Registration Date: 2023-09-26

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	338
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4655821.981953
FMO2-HF: Nuclear repulsion	4528281.738267
FMO2-HF: Total energy	-127540.243686
FMO2-MP2: Total energy	-127913.544053

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:7:GLN)

Summations of interaction energy for fragment #1(A:7:GLN)

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.
-2.895	3.208	1.042	-2.839	-4.306	-0.003

Interaction energy analysis for fragmet #1(A:7:GLN)

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 : 0.009

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	9	TYR	0	0.028	0.007	3.060	-6.614	-3.978	0.120	-1.434	-1.322	-0.004
4	A	10	GLY	0	0.015	0.008	5.283	0.114	0.198	-0.001	-0.002	-0.081	0.000
5	A	11	THR	0	0.039	0.025	2.965	-0.591	0.724	0.225	-0.546	-0.994	-0.004
6	A	12	LEU	0	0.038	0.001	5.172	0.977	1.097	-0.001	-0.002	-0.117	0.000
7	A	13	ALA	0	-0.038	-0.018	7.354	0.533	0.533	0.000	0.000	0.000	0.000
8	A	14	SER	0	0.015	0.010	8.102	0.415	0.415	0.000	0.000	0.000	0.000
9	A	15	ILE	0	0.032	0.022	7.367	0.325	0.325	0.000	0.000	0.000	0.000
10	A	16	ALA	0	-0.035	-0.027	10.975	0.231	0.231	0.000	0.000	0.000	0.000
11	A	17	ALA	0	-0.015	-0.003	13.131	0.163	0.163	0.000	0.000	0.000	0.000
12	A	18	LYS	1	0.926	0.966	13.772	0.980	0.980	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.042	-0.027	14.315	0.122	0.122	0.000	0.000	0.000	0.000
14	A	20	GLY	0	-0.004	0.022	17.300	0.081	0.081	0.000	0.000	0.000	0.000
15	A	21	ILE	0	-0.042	-0.008	15.272	0.074	0.074	0.000	0.000	0.000	0.000
16	A	22	SER	0	0.013	-0.003	15.991	-0.061	-0.061	0.000	0.000	0.000	0.000
17	A	23	ARG	1	1.031	0.993	10.315	1.090	1.090	0.000	0.000	0.000	0.000
18	A	24	THR	0	-0.032	-0.021	11.801	-0.065	-0.065	0.000	0.000	0.000	0.000
19	A	25	THR	0	0.035	0.029	14.109	0.059	0.059	0.000	0.000	0.000	0.000
20	A	26	VAL	0	0.064	0.027	9.715	0.094	0.094	0.000	0.000	0.000	0.000
21	A	27	SER	0	0.004	-0.002	10.318	0.135	0.135	0.000	0.000	0.000	0.000
22	A	28	ASN	0	0.008	-0.003	11.278	0.161	0.161	0.000	0.000	0.000	0.000
23	A	29	ALA	0	0.017	0.023	13.069	0.087	0.087	0.000	0.000	0.000	0.000
24	A	30	TYR	0	-0.011	-0.018	8.806	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	31	ASN	0	-0.051	-0.027	9.837	0.280	0.280	0.000	0.000	0.000	0.000
26	A	32	ARG	1	0.852	0.947	13.684	0.136	0.136	0.000	0.000	0.000	0.000
27	A	33	PRO	0	0.046	0.012	16.688	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-0.845	-0.936	18.465	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	35	GLN	0	-0.099	-0.046	19.027	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	36	LEU	0	-0.057	-0.021	16.846	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	37	SER	0	0.027	0.018	21.427	0.020	0.020	0.000	0.000	0.000	0.000
32	A	38	ALA	0	0.058	0.014	21.515	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.863	-0.942	21.291	-0.144	-0.144	0.000	0.000	0.000	0.000
34	A	40	LEU	0	-0.051	-0.020	18.408	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	41	ARG	1	0.970	0.989	16.077	-0.091	-0.091	0.000	0.000	0.000	0.000
36	A	42	GLN	0	-0.032	-0.008	15.984	0.013	0.013	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.991	1.008	16.473	0.328	0.328	0.000	0.000	0.000	0.000
38	A	44	ILE	0	-0.060	-0.028	12.287	-0.094	-0.094	0.000	0.000	0.000	0.000
39	A	45	LEU	0	-0.034	-0.027	12.000	-0.103	-0.103	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.771	-0.880	12.057	-0.263	-0.263	0.000	0.000	0.000	0.000
41	A	47	THR	0	-0.080	-0.035	11.751	-0.076	-0.076	0.000	0.000	0.000	0.000
42	A	48	ALA	0	-0.046	-0.036	8.145	-0.227	-0.227	0.000	0.000	0.000	0.000
43	A	49	GLU	-1	-0.906	-0.946	8.610	-0.416	-0.416	0.000	0.000	0.000	0.000
44	A	50	ASP	-1	-0.928	-0.963	10.477	-0.690	-0.690	0.000	0.000	0.000	0.000
45	A	51	MET	0	-0.150	-0.075	6.938	-0.180	-0.180	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.001	0.010	6.753	-0.525	-0.525	0.000	0.000	0.000	0.000
47	A	53	TYR	0	-0.094	-0.042	2.661	-2.142	-0.194	0.699	-0.855	-1.792	0.005
48	A	68	ALA	0	-0.023	-0.028	19.572	0.005	0.005	0.000	0.000	0.000	0.000
49	A	69	GLY	0	0.039	0.025	20.436	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	70	ALA	0	-0.054	-0.020	20.928	0.063	0.063	0.000	0.000	0.000	0.000
51	A	71	ILE	0	0.029	0.033	19.138	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	72	GLY	0	0.037	0.007	22.735	0.028	0.028	0.000	0.000	0.000	0.000
53	A	73	VAL	0	-0.031	-0.013	22.476	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	74	LEU	0	-0.026	0.001	25.638	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	75	LEU	0	0.027	0.011	27.396	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	76	THR	0	-0.017	0.008	30.098	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	77	GLU	-1	-0.788	-0.877	31.457	0.175	0.175	0.000	0.000	0.000	0.000
58	A	78	ASP	-1	-0.897	-0.935	32.799	0.199	0.199	0.000	0.000	0.000	0.000
59	A	79	LEU	0	-0.016	-0.031	27.276	0.010	0.010	0.000	0.000	0.000	0.000
60	A	80	THR	0	0.005	0.004	28.202	0.023	0.023	0.000	0.000	0.000	0.000
61	A	81	TYR	0	0.090	0.051	28.347	0.009	0.009	0.000	0.000	0.000	0.000
62	A	82	ALA	0	-0.015	-0.019	24.442	0.005	0.005	0.000	0.000	0.000	0.000
63	A	83	PHE	0	-0.074	-0.056	21.280	0.043	0.043	0.000	0.000	0.000	0.000
64	A	84	GLU	-1	-0.950	-0.978	25.081	0.231	0.231	0.000	0.000	0.000	0.000
65	A	85	ASP	-1	-0.854	-0.901	27.425	0.215	0.215	0.000	0.000	0.000	0.000
66	A	86	MET	0	-0.011	-0.036	24.172	0.028	0.028	0.000	0.000	0.000	0.000
67	A	87	ALA	0	0.033	0.036	23.475	0.026	0.026	0.000	0.000	0.000	0.000
68	A	88	SER	0	-0.002	-0.010	23.697	0.018	0.018	0.000	0.000	0.000	0.000
69	A	89	VAL	0	-0.015	0.011	20.074	0.036	0.036	0.000	0.000	0.000	0.000
70	A	90	ASP	-1	-0.932	-0.962	19.159	0.442	0.442	0.000	0.000	0.000	0.000
71	A	91	PHE	0	-0.035	-0.019	18.790	0.042	0.042	0.000	0.000	0.000	0.000
72	A	92	LEU	0	0.027	-0.002	19.237	0.035	0.035	0.000	0.000	0.000	0.000
73	A	93	ALA	0	-0.006	0.011	15.131	0.075	0.075	0.000	0.000	0.000	0.000
74	A	94	GLY	0	-0.033	-0.030	14.659	0.100	0.100	0.000	0.000	0.000	0.000
75	A	95	VAL	0	-0.027	-0.009	15.626	0.017	0.017	0.000	0.000	0.000	0.000
76	A	96	ALA	0	-0.034	-0.024	14.417	0.015	0.015	0.000	0.000	0.000	0.000
77	A	97	GLN	0	-0.057	-0.017	9.431	0.024	0.024	0.000	0.000	0.000	0.000
78	A	98	ALA	0	-0.028	0.000	11.604	0.023	0.023	0.000	0.000	0.000	0.000
79	A	99	ALA	0	-0.009	-0.002	13.825	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	100	GLY	0	0.019	0.014	11.472	0.073	0.073	0.000	0.000	0.000	0.000
81	A	101	ASP	-1	-0.957	-0.980	11.309	1.700	1.700	0.000	0.000	0.000	0.000
82	A	102	THR	0	-0.078	-0.028	13.872	-0.141	-0.141	0.000	0.000	0.000	0.000
83	A	103	GLN	0	-0.017	-0.010	17.105	0.003	0.003	0.000	0.000	0.000	0.000
84	A	104	LEU	0	0.046	0.020	18.436	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	105	THR	0	-0.027	-0.023	20.595	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	106	LEU	0	-0.015	-0.003	22.907	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	107	ILE	0	-0.005	-0.008	25.959	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	108	PRO	0	-0.012	-0.013	29.591	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	109	ALA	0	0.018	0.007	32.091	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	110	SER	0	0.003	-0.001	34.878	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	111	PRO	0	0.069	0.038	36.871	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	112	ALA	0	-0.014	-0.006	39.102	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	113	SER	0	-0.022	-0.025	42.740	0.002	0.002	0.000	0.000	0.000	0.000
94	A	114	SER	0	-0.037	-0.020	45.519	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	115	VAL	0	-0.025	0.012	40.778	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	116	ASP	-1	-0.787	-0.881	44.093	0.121	0.121	0.000	0.000	0.000	0.000
97	A	117	HIS	0	0.021	-0.017	42.952	0.004	0.004	0.000	0.000	0.000	0.000
98	A	118	VAL	0	0.007	0.019	42.896	0.006	0.006	0.000	0.000	0.000	0.000
99	A	119	SER	0	-0.041	-0.036	42.365	0.006	0.006	0.000	0.000	0.000	0.000
100	A	120	ALA	0	0.025	0.012	39.066	0.009	0.009	0.000	0.000	0.000	0.000
101	A	121	GLN	0	0.002	-0.024	38.134	0.008	0.008	0.000	0.000	0.000	0.000
102	A	122	GLN	0	-0.044	-0.003	38.947	0.010	0.010	0.000	0.000	0.000	0.000
103	A	123	LEU	0	-0.002	0.024	34.085	0.008	0.008	0.000	0.000	0.000	0.000
104	A	124	VAL	0	0.036	0.008	33.654	0.013	0.013	0.000	0.000	0.000	0.000
105	A	125	ASN	0	-0.037	-0.019	34.010	0.015	0.015	0.000	0.000	0.000	0.000
106	A	126	ASN	0	-0.089	-0.039	35.041	0.001	0.001	0.000	0.000	0.000	0.000
107	A	127	ALA	0	0.018	0.030	30.003	0.013	0.013	0.000	0.000	0.000	0.000
108	A	128	ALA	0	-0.030	-0.020	28.758	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	129	VAL	0	-0.046	-0.023	25.659	0.027	0.027	0.000	0.000	0.000	0.000
110	A	130	ASP	-1	-0.839	-0.930	24.769	0.339	0.339	0.000	0.000	0.000	0.000
111	A	131	GLY	0	-0.001	-0.015	25.697	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	132	VAL	0	-0.062	-0.024	25.902	0.023	0.023	0.000	0.000	0.000	0.000
113	A	133	VAL	0	0.034	0.012	22.209	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	134	ILE	0	-0.024	-0.030	25.635	0.005	0.005	0.000	0.000	0.000	0.000
115	A	135	TYR	0	-0.042	-0.043	26.291	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	136	SER	0	0.020	0.021	28.278	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	137	VAL	0	-0.011	0.004	31.105	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	138	ALA	0	0.018	0.009	34.047	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	139	LYS	1	0.813	0.882	37.642	-0.121	-0.121	0.000	0.000	0.000	0.000
120	A	140	GLY	0	0.012	-0.002	39.328	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	141	ASP	-1	-0.831	-0.909	37.371	0.165	0.165	0.000	0.000	0.000	0.000
122	A	142	PRO	0	0.001	-0.003	39.255	0.002	0.002	0.000	0.000	0.000	0.000
123	A	143	HIS	0	-0.015	-0.019	35.411	0.004	0.004	0.000	0.000	0.000	0.000
124	A	144	ILE	0	0.009	0.015	34.193	0.009	0.009	0.000	0.000	0.000	0.000
125	A	145	ASP	-1	-0.863	-0.946	36.509	0.135	0.135	0.000	0.000	0.000	0.000
126	A	146	ALA	0	-0.047	-0.027	37.622	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	147	ILE	0	0.003	0.000	31.721	0.003	0.003	0.000	0.000	0.000	0.000
128	A	148	ARG	1	0.849	0.932	35.215	-0.139	-0.139	0.000	0.000	0.000	0.000
129	A	149	ALA	0	-0.056	-0.030	37.157	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	150	ARG	1	0.832	0.920	31.823	-0.241	-0.241	0.000	0.000	0.000	0.000
131	A	151	GLY	0	-0.033	-0.010	35.621	0.003	0.003	0.000	0.000	0.000	0.000
132	A	152	LEU	0	-0.055	-0.024	29.630	0.004	0.004	0.000	0.000	0.000	0.000
133	A	153	PRO	0	-0.005	0.003	27.680	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	154	ALA	0	0.035	0.004	28.121	0.018	0.018	0.000	0.000	0.000	0.000
135	A	155	VAL	0	0.017	0.020	24.162	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	156	ILE	0	-0.028	-0.013	27.572	0.013	0.013	0.000	0.000	0.000	0.000
137	A	157	ALA	0	0.013	0.004	25.526	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	158	ASP	-1	-0.855	-0.928	27.580	0.210	0.210	0.000	0.000	0.000	0.000
139	A	159	GLN	0	-0.127	-0.070	29.969	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	160	PRO	0	-0.002	0.014	32.176	0.010	0.010	0.000	0.000	0.000	0.000
141	A	161	ALA	0	0.053	0.015	34.185	0.003	0.003	0.000	0.000	0.000	0.000
142	A	162	ARG	1	0.928	0.941	35.515	-0.112	-0.112	0.000	0.000	0.000	0.000
143	A	163	GLU	-1	-0.779	-0.862	34.949	0.130	0.130	0.000	0.000	0.000	0.000
144	A	164	GLU	-1	-0.936	-0.981	35.674	0.116	0.116	0.000	0.000	0.000	0.000
145	A	165	GLY	0	-0.007	-0.005	34.551	0.005	0.005	0.000	0.000	0.000	0.000
146	A	166	MET	0	-0.043	-0.013	31.423	0.010	0.010	0.000	0.000	0.000	0.000
147	A	167	PRO	0	0.002	0.014	27.728	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	168	PHE	0	0.021	0.016	29.201	0.011	0.011	0.000	0.000	0.000	0.000
149	A	169	ILE	0	0.006	0.015	23.286	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	170	ALA	0	0.016	-0.004	27.252	0.013	0.013	0.000	0.000	0.000	0.000
151	A	171	PRO	0	0.028	0.062	27.925	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	172	ASN	0	0.037	0.020	29.936	0.000	0.000	0.000	0.000	0.000	0.000
153	A	173	ASN	0	0.092	0.032	32.491	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	174	ARG	1	0.952	0.995	34.934	-0.076	-0.076	0.000	0.000	0.000	0.000
155	A	175	LYS	1	0.938	0.955	35.687	-0.075	-0.075	0.000	0.000	0.000	0.000
156	A	176	ALA	0	-0.007	0.004	32.193	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	177	ILE	0	0.009	0.015	34.039	0.000	0.000	0.000	0.000	0.000	0.000
158	A	178	ALA	0	0.035	0.017	36.564	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	179	PRO	0	-0.024	-0.021	34.808	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	180	ALA	0	0.041	0.027	36.270	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	181	ALA	0	0.016	0.011	37.980	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	182	GLN	0	-0.011	-0.008	40.731	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	183	ALA	0	0.029	0.021	39.043	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	184	LEU	0	-0.042	-0.016	41.168	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	185	ILE	0	-0.027	-0.015	43.583	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	186	ASP	-1	-0.880	-0.947	43.242	0.031	0.031	0.000	0.000	0.000	0.000
167	A	187	ALA	0	-0.087	-0.028	44.604	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	188	GLY	0	-0.052	-0.038	46.428	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	189	HIS	1	0.851	0.921	46.071	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	190	ARG	1	0.931	0.960	49.091	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	191	LYS	1	0.903	0.975	51.336	-0.037	-0.037	0.000	0.000	0.000	0.000
172	A	192	ILE	0	-0.004	-0.004	45.338	0.000	0.000	0.000	0.000	0.000	0.000
173	A	193	GLY	0	0.087	0.047	46.750	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	194	ILE	0	-0.034	-0.022	42.226	0.001	0.001	0.000	0.000	0.000	0.000
175	A	195	LEU	0	0.006	0.011	40.825	0.000	0.000	0.000	0.000	0.000	0.000
176	A	196	SER	0	0.005	-0.027	39.273	0.003	0.003	0.000	0.000	0.000	0.000
177	A	197	ILE	0	0.000	0.017	34.224	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	198	ARG	1	0.758	0.847	35.764	-0.168	-0.168	0.000	0.000	0.000	0.000
179	A	199	LEU	0	0.011	-0.002	39.041	0.003	0.003	0.000	0.000	0.000	0.000
180	A	200	ASP	-1	-0.851	-0.946	41.718	0.107	0.107	0.000	0.000	0.000	0.000
181	A	201	ARG	1	0.904	0.932	42.126	-0.123	-0.123	0.000	0.000	0.000	0.000
182	A	202	ALA	0	-0.035	-0.014	43.504	0.001	0.001	0.000	0.000	0.000	0.000
183	A	203	ASN	0	0.015	-0.010	44.458	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	204	ASN	0	-0.033	-0.030	45.215	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	205	ASP	-1	-0.851	-0.907	44.335	0.113	0.113	0.000	0.000	0.000	0.000
186	A	206	GLY	0	0.059	0.027	46.226	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	207	GLU	-1	-0.971	-0.995	47.590	0.066	0.066	0.000	0.000	0.000	0.000
188	A	208	VAL	0	-0.007	0.019	45.487	0.002	0.002	0.000	0.000	0.000	0.000
189	A	209	THR	0	0.018	0.004	48.927	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	210	ARG	1	0.998	0.975	50.281	-0.055	-0.055	0.000	0.000	0.000	0.000
191	A	211	GLU	-1	-0.925	-0.961	50.806	0.071	0.071	0.000	0.000	0.000	0.000
192	A	212	ARG	1	0.815	0.909	44.118	-0.099	-0.099	0.000	0.000	0.000	0.000
193	A	213	LEU	0	0.005	0.003	44.739	0.004	0.004	0.000	0.000	0.000	0.000
194	A	214	GLU	-1	-1.035	-1.024	46.130	0.070	0.070	0.000	0.000	0.000	0.000
195	A	215	ASN	0	-0.073	-0.039	47.815	0.001	0.001	0.000	0.000	0.000	0.000
196	A	216	ALA	0	0.018	0.031	42.888	0.004	0.004	0.000	0.000	0.000	0.000
197	A	217	GLN	0	-0.039	-0.029	41.750	0.002	0.002	0.000	0.000	0.000	0.000
198	A	218	TYR	0	-0.015	0.020	36.131	0.009	0.009	0.000	0.000	0.000	0.000
199	A	219	GLN	0	0.035	0.000	36.841	0.000	0.000	0.000	0.000	0.000	0.000
200	A	220	VAL	0	0.040	0.036	33.093	0.005	0.005	0.000	0.000	0.000	0.000
201	A	221	GLN	0	0.066	0.025	35.074	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	222	ARG	1	0.909	0.972	38.238	-0.108	-0.108	0.000	0.000	0.000	0.000
203	A	223	ASP	-1	-0.910	-0.977	37.921	0.097	0.097	0.000	0.000	0.000	0.000
204	A	224	ARG	1	0.877	0.927	30.810	-0.154	-0.154	0.000	0.000	0.000	0.000
205	A	225	VAL	0	0.041	0.031	38.568	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	226	ARG	1	0.899	0.944	42.017	-0.086	-0.086	0.000	0.000	0.000	0.000
207	A	227	GLY	0	0.052	0.024	40.644	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	228	ALA	0	-0.025	-0.004	40.905	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	229	MET	0	0.015	0.007	42.385	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	230	GLU	-1	-0.953	-0.988	43.720	0.063	0.063	0.000	0.000	0.000	0.000
211	A	231	VAL	0	-0.015	0.004	42.095	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	232	PHE	0	-0.011	-0.019	43.995	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	233	ILE	0	-0.009	-0.002	48.010	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	234	GLU	-1	-0.973	-0.975	48.260	0.034	0.034	0.000	0.000	0.000	0.000
215	A	235	ALA	0	-0.052	-0.012	48.860	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	236	GLY	0	-0.052	-0.030	50.826	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	237	ILE	0	-0.073	-0.027	49.425	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	238	ASP	-1	-0.853	-0.929	53.035	0.046	0.046	0.000	0.000	0.000	0.000
219	A	239	PRO	0	0.018	0.005	51.446	0.001	0.001	0.000	0.000	0.000	0.000
220	A	240	GLY	0	-0.024	0.003	52.354	0.002	0.002	0.000	0.000	0.000	0.000
221	A	241	THR	0	-0.109	-0.077	54.201	0.000	0.000	0.000	0.000	0.000	0.000
222	A	242	VAL	0	-0.029	-0.005	47.871	0.000	0.000	0.000	0.000	0.000	0.000
223	A	243	PRO	0	-0.012	0.020	49.511	0.003	0.003	0.000	0.000	0.000	0.000
224	A	244	ILE	0	0.018	-0.017	45.058	0.002	0.002	0.000	0.000	0.000	0.000
225	A	245	MET	0	-0.019	0.009	45.790	0.000	0.000	0.000	0.000	0.000	0.000
226	A	246	GLU	-1	-0.692	-0.854	42.409	0.111	0.111	0.000	0.000	0.000	0.000
227	A	247	CYS	0	-0.039	0.004	39.161	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	248	TRP	0	-0.027	-0.012	40.070	0.009	0.009	0.000	0.000	0.000	0.000
229	A	249	ILE	0	-0.016	-0.008	37.342	0.007	0.007	0.000	0.000	0.000	0.000
230	A	250	ASN	0	0.013	0.013	32.526	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	251	ASN	0	0.074	0.034	34.397	0.018	0.018	0.000	0.000	0.000	0.000
232	A	252	ARG	1	0.942	0.976	33.575	-0.132	-0.132	0.000	0.000	0.000	0.000
233	A	253	GLN	0	-0.062	-0.044	36.029	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	254	HIS	0	0.077	0.030	39.228	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	255	ASN	0	-0.025	-0.030	35.594	0.000	0.000	0.000	0.000	0.000	0.000
236	A	256	PHE	0	0.003	0.004	39.280	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	257	GLU	-1	-0.912	-0.951	41.441	0.084	0.084	0.000	0.000	0.000	0.000
238	A	258	VAL	0	0.033	0.018	41.505	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	259	ALA	0	-0.025	-0.006	42.021	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	260	LYS	1	0.905	0.960	44.102	-0.079	-0.079	0.000	0.000	0.000	0.000
241	A	261	GLU	-1	-0.876	-0.944	47.060	0.072	0.072	0.000	0.000	0.000	0.000
242	A	262	LEU	0	0.044	0.039	45.516	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	263	LEU	0	-0.041	-0.033	45.249	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	264	GLU	-1	-0.973	-0.986	49.352	0.058	0.058	0.000	0.000	0.000	0.000
245	A	265	THR	0	-0.067	-0.054	51.795	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	266	HIS	0	-0.047	-0.016	51.527	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	267	PRO	0	-0.015	-0.013	51.972	0.000	0.000	0.000	0.000	0.000	0.000
248	A	268	ASP	-1	-0.936	-0.969	53.426	0.043	0.043	0.000	0.000	0.000	0.000
249	A	269	LEU	0	-0.021	-0.001	48.330	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	270	THR	0	-0.012	0.013	49.267	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	271	ALA	0	-0.023	-0.036	44.464	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	272	VAL	0	0.042	0.021	41.793	0.000	0.000	0.000	0.000	0.000	0.000
253	A	273	LEU	0	-0.009	0.004	39.454	0.002	0.002	0.000	0.000	0.000	0.000
254	A	274	CYS	0	-0.048	-0.004	37.124	0.001	0.001	0.000	0.000	0.000	0.000
255	A	275	THR	0	-0.014	-0.006	35.912	0.000	0.000	0.000	0.000	0.000	0.000
256	A	276	VAL	0	0.014	-0.002	31.531	0.006	0.006	0.000	0.000	0.000	0.000
257	A	277	ASP	-1	-0.698	-0.855	29.464	0.142	0.142	0.000	0.000	0.000	0.000
258	A	278	ALA	0	0.003	0.009	31.972	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	279	LEU	0	0.013	0.004	33.243	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	280	ALA	0	0.050	0.021	34.945	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	281	PHE	0	-0.029	-0.033	30.918	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	282	GLY	0	0.008	0.020	35.740	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	283	VAL	0	0.046	0.014	38.610	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	284	LEU	0	-0.054	-0.022	35.666	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	285	GLU	-1	-0.921	-0.970	37.150	0.105	0.105	0.000	0.000	0.000	0.000
266	A	286	TYR	0	0.049	0.030	39.665	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	287	LEU	0	-0.004	0.013	42.245	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	288	LYS	1	0.967	0.985	37.971	-0.076	-0.076	0.000	0.000	0.000	0.000
269	A	289	SER	0	-0.129	-0.076	43.138	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	290	VAL	0	-0.044	-0.021	45.327	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	291	GLY	0	-0.054	-0.029	46.839	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	292	LYS	1	0.936	0.993	46.847	-0.050	-0.050	0.000	0.000	0.000	0.000
273	A	293	SER	0	-0.101	-0.062	42.164	0.003	0.003	0.000	0.000	0.000	0.000
274	A	294	ALA	0	0.094	0.030	40.357	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	295	PRO	0	-0.086	-0.034	40.339	0.000	0.000	0.000	0.000	0.000	0.000
276	A	296	ALA	0	-0.017	0.011	43.112	0.001	0.001	0.000	0.000	0.000	0.000
277	A	297	ASP	-1	-0.825	-0.901	46.136	0.039	0.039	0.000	0.000	0.000	0.000
278	A	298	LEU	0	-0.047	-0.020	43.535	0.001	0.001	0.000	0.000	0.000	0.000
279	A	299	SER	0	-0.039	-0.035	42.619	0.000	0.000	0.000	0.000	0.000	0.000
280	A	300	LEU	0	0.005	0.009	37.276	0.001	0.001	0.000	0.000	0.000	0.000
281	A	301	THR	0	-0.038	-0.015	36.145	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	302	GLY	0	0.012	-0.002	33.989	0.002	0.002	0.000	0.000	0.000	0.000
283	A	303	PHE	0	-0.026	-0.046	30.340	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	304	ASP	-1	-0.837	-0.932	27.594	0.202	0.202	0.000	0.000	0.000	0.000
285	A	305	GLY	0	0.013	0.013	26.509	0.008	0.008	0.000	0.000	0.000	0.000
286	A	306	THR	0	-0.004	0.005	24.591	0.012	0.012	0.000	0.000	0.000	0.000
287	A	307	HIS	0	0.041	0.007	20.720	-0.022	-0.022	0.000	0.000	0.000	0.000
288	A	308	MET	0	0.036	0.002	23.968	-0.017	-0.017	0.000	0.000	0.000	0.000
289	A	309	ALA	0	-0.019	-0.002	27.350	-0.020	-0.020	0.000	0.000	0.000	0.000
290	A	310	LEU	0	0.017	0.000	24.110	-0.017	-0.017	0.000	0.000	0.000	0.000
291	A	311	ALA	0	-0.033	0.006	26.565	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	312	ARG	1	0.820	0.914	28.117	-0.083	-0.083	0.000	0.000	0.000	0.000
293	A	313	ASP	-1	-0.841	-0.911	30.320	0.046	0.046	0.000	0.000	0.000	0.000
294	A	314	LEU	0	-0.022	-0.011	31.506	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	315	THR	0	0.003	-0.004	32.325	0.001	0.001	0.000	0.000	0.000	0.000
296	A	316	THR	0	-0.038	-0.038	30.016	0.005	0.005	0.000	0.000	0.000	0.000
297	A	317	VAL	0	0.011	0.016	30.314	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	318	ILE	0	-0.003	-0.001	24.505	0.014	0.014	0.000	0.000	0.000	0.000
299	A	319	GLN	0	0.030	0.003	25.506	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	320	PRO	0	0.016	0.024	21.047	0.024	0.024	0.000	0.000	0.000	0.000
301	A	321	ASN	0	0.060	-0.004	21.812	0.008	0.008	0.000	0.000	0.000	0.000
302	A	322	LYS	1	0.970	1.009	11.926	-0.835	-0.835	0.000	0.000	0.000	0.000
303	A	323	LEU	0	-0.027	-0.016	17.180	0.031	0.031	0.000	0.000	0.000	0.000
304	A	324	LYS	1	0.871	0.929	18.581	-0.248	-0.248	0.000	0.000	0.000	0.000
305	A	325	GLY	0	0.045	0.016	19.534	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	326	PHE	0	-0.023	-0.005	12.458	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	327	LYS	1	0.950	0.965	17.041	-0.223	-0.223	0.000	0.000	0.000	0.000
308	A	328	ALA	0	0.016	0.039	19.803	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	329	GLY	0	0.043	0.012	18.631	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	330	GLU	-1	-0.895	-0.961	14.806	0.421	0.421	0.000	0.000	0.000	0.000
311	A	331	THR	0	-0.071	-0.051	18.624	-0.033	-0.033	0.000	0.000	0.000	0.000
312	A	332	LEU	0	-0.023	-0.008	21.828	-0.018	-0.018	0.000	0.000	0.000	0.000
313	A	333	LEU	0	0.031	0.004	16.817	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	334	LYS	1	0.980	0.987	18.542	-0.263	-0.263	0.000	0.000	0.000	0.000
315	A	335	MET	0	-0.046	0.001	22.371	-0.019	-0.019	0.000	0.000	0.000	0.000
316	A	336	ILE	0	-0.058	-0.030	23.206	-0.018	-0.018	0.000	0.000	0.000	0.000
317	A	337	ASP	-1	-0.981	-0.983	21.732	0.260	0.260	0.000	0.000	0.000	0.000
318	A	338	LYS	1	0.849	0.924	24.325	-0.212	-0.212	0.000	0.000	0.000	0.000
319	A	339	GLU	-1	-0.910	-0.949	22.456	0.142	0.142	0.000	0.000	0.000	0.000
320	A	340	TYR	0	-0.065	-0.028	25.702	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	341	VAL	0	-0.024	-0.015	24.212	0.008	0.008	0.000	0.000	0.000	0.000
322	A	342	GLU	-1	-0.967	-0.983	26.116	0.106	0.106	0.000	0.000	0.000	0.000
323	A	343	PRO	0	-0.035	-0.025	28.488	0.011	0.011	0.000	0.000	0.000	0.000
324	A	344	GLU	-1	-0.952	-0.976	30.464	0.121	0.121	0.000	0.000	0.000	0.000
325	A	345	VAL	0	0.007	0.011	24.934	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	346	GLU	-1	-0.960	-0.983	28.315	0.103	0.103	0.000	0.000	0.000	0.000
327	A	347	LEU	0	-0.093	-0.049	23.137	0.001	0.001	0.000	0.000	0.000	0.000
328	A	348	GLU	-1	-0.912	-0.957	25.843	0.070	0.070	0.000	0.000	0.000	0.000
329	A	349	THR	0	-0.068	-0.038	26.050	0.013	0.013	0.000	0.000	0.000	0.000
330	A	350	SER	0	0.029	0.008	26.970	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	351	PHE	0	-0.005	-0.007	29.029	0.009	0.009	0.000	0.000	0.000	0.000
332	A	352	HIS	0	-0.018	0.000	28.682	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	353	PRO	0	-0.033	-0.039	31.170	0.002	0.002	0.000	0.000	0.000	0.000
334	A	354	GLY	0	0.014	0.028	32.894	0.001	0.001	0.000	0.000	0.000	0.000
335	A	355	SER	0	-0.040	-0.017	33.878	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	356	THR	0	-0.028	-0.026	36.731	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	357	VAL	0	0.068	0.038	38.941	0.001	0.001	0.000	0.000	0.000	0.000
338	A	358	ALA	0	0.015	0.022	41.003	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLN)