FMO DATABASE

FMODB ID: 6GGGZ

Calculation Name: 3V5N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V5N

Chain ID: A

ChEMBL ID:

UniProt ID: Q92LX1

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	362
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5697184.195657
FMO2-HF: Nuclear repulsion	5557845.580269
FMO2-HF: Total energy	-139338.615389
FMO2-MP2: Total energy	-139742.73098

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:12:GLN)

Summations of interaction energy for fragment #1(A:12: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.
-27.119	-22.582	13.876	-7.032	-11.381	0.022

Interaction energy analysis for fragmet #1(A:12:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.038

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	14	ARG	1	0.872	0.920	3.034	0.032	3.065	0.151	-1.588	-1.595	0.000
4	A	15	ILE	0	-0.022	-0.006	5.091	1.408	1.408	0.000	0.000	0.000	0.000
5	A	16	ARG	1	0.859	0.945	6.924	-2.280	-2.280	0.000	0.000	0.000	0.000
6	A	17	LEU	0	0.025	0.013	10.337	0.062	0.062	0.000	0.000	0.000	0.000
7	A	18	GLY	0	0.034	0.014	12.821	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	19	MET	0	-0.031	-0.012	16.605	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	20	VAL	0	0.002	0.003	19.595	0.010	0.010	0.000	0.000	0.000	0.000
10	A	21	GLY	0	0.010	0.008	23.052	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	22	GLY	0	0.053	0.012	24.463	0.007	0.007	0.000	0.000	0.000	0.000
12	A	23	GLY	0	0.009	-0.007	25.008	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	24	SER	0	0.028	0.027	26.442	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	25	GLY	0	0.019	0.013	28.464	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	26	ALA	0	0.010	0.003	28.510	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	27	PHE	0	0.074	0.031	27.145	0.004	0.004	0.000	0.000	0.000	0.000
17	A	28	ILE	0	0.018	0.023	24.509	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	29	GLY	0	0.081	0.022	23.182	0.002	0.002	0.000	0.000	0.000	0.000
19	A	30	ALA	0	-0.046	-0.005	22.093	0.005	0.005	0.000	0.000	0.000	0.000
20	A	31	VAL	0	0.031	0.013	21.528	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	32	HIS	0	0.016	0.018	18.913	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	33	ARG	1	0.856	0.914	17.288	-0.054	-0.054	0.000	0.000	0.000	0.000
23	A	34	ILE	0	-0.034	0.002	17.226	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	35	ALA	0	-0.003	0.001	16.243	-0.054	-0.054	0.000	0.000	0.000	0.000
25	A	36	ALA	0	-0.019	-0.005	12.871	-0.070	-0.070	0.000	0.000	0.000	0.000
26	A	37	ARG	1	0.905	0.924	11.718	0.073	0.073	0.000	0.000	0.000	0.000
27	A	38	LEU	0	-0.041	-0.002	12.830	-0.100	-0.100	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.746	-0.833	9.796	-0.859	-0.859	0.000	0.000	0.000	0.000
29	A	40	ASP	-1	-0.841	-0.895	8.618	-1.436	-1.436	0.000	0.000	0.000	0.000
30	A	41	HIS	0	0.031	0.026	5.793	-0.512	-0.512	0.000	0.000	0.000	0.000
31	A	42	TYR	0	-0.061	-0.044	6.310	0.642	0.642	0.000	0.000	0.000	0.000
32	A	43	GLU	-1	-0.872	-0.923	9.021	0.094	0.094	0.000	0.000	0.000	0.000
33	A	44	LEU	0	-0.066	-0.024	11.399	0.185	0.185	0.000	0.000	0.000	0.000
34	A	45	VAL	0	0.009	-0.003	13.442	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	46	ALA	0	0.010	0.005	16.053	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	47	GLY	0	-0.012	-0.019	18.747	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	48	ALA	0	-0.003	0.012	21.401	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	49	LEU	0	0.005	-0.007	22.478	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	50	SER	0	-0.021	-0.009	25.886	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	51	SER	0	0.023	0.015	29.619	0.013	0.013	0.000	0.000	0.000	0.000
41	A	52	THR	0	0.007	0.003	32.005	0.001	0.001	0.000	0.000	0.000	0.000
42	A	53	PRO	0	0.066	0.022	32.401	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	54	GLU	-1	-0.844	-0.912	32.269	0.101	0.101	0.000	0.000	0.000	0.000
44	A	55	LYS	1	0.802	0.870	30.075	-0.071	-0.071	0.000	0.000	0.000	0.000
45	A	56	ALA	0	-0.037	0.007	28.649	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.782	-0.877	28.001	0.133	0.133	0.000	0.000	0.000	0.000
47	A	58	ALA	0	-0.036	-0.012	28.669	0.000	0.000	0.000	0.000	0.000	0.000
48	A	59	SER	0	0.000	-0.024	26.765	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	60	GLY	0	-0.012	0.001	24.275	0.000	0.000	0.000	0.000	0.000	0.000
50	A	61	ARG	1	0.843	0.893	24.579	-0.107	-0.107	0.000	0.000	0.000	0.000
51	A	62	GLU	-1	-0.865	-0.924	26.882	0.052	0.052	0.000	0.000	0.000	0.000
52	A	63	LEU	0	-0.084	-0.036	20.956	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	64	GLY	0	-0.005	0.013	21.787	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.067	-0.029	18.780	0.019	0.019	0.000	0.000	0.000	0.000
55	A	66	ASP	-1	-0.824	-0.917	20.991	0.320	0.320	0.000	0.000	0.000	0.000
56	A	67	PRO	0	0.051	0.009	22.712	0.017	0.017	0.000	0.000	0.000	0.000
57	A	68	SER	0	-0.054	-0.011	23.239	0.003	0.003	0.000	0.000	0.000	0.000
58	A	69	ARG	1	0.735	0.839	15.710	-0.637	-0.637	0.000	0.000	0.000	0.000
59	A	70	VAL	0	0.011	0.020	21.803	0.010	0.010	0.000	0.000	0.000	0.000
60	A	71	TYR	0	-0.032	-0.042	21.387	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	72	SER	0	0.056	0.013	26.451	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	73	ASP	-1	-0.833	-0.918	28.188	0.209	0.209	0.000	0.000	0.000	0.000
63	A	74	PHE	0	0.034	0.004	24.676	0.025	0.025	0.000	0.000	0.000	0.000
64	A	75	LYS	1	0.914	0.961	24.605	-0.181	-0.181	0.000	0.000	0.000	0.000
65	A	76	GLU	-1	-0.929	-0.962	26.151	0.270	0.270	0.000	0.000	0.000	0.000
66	A	77	MET	0	-0.038	0.008	19.418	0.018	0.018	0.000	0.000	0.000	0.000
67	A	78	ALA	0	-0.015	-0.010	21.258	0.055	0.055	0.000	0.000	0.000	0.000
68	A	79	ILE	0	-0.059	-0.032	21.557	0.049	0.049	0.000	0.000	0.000	0.000
69	A	80	ARG	1	0.888	0.937	22.622	-0.359	-0.359	0.000	0.000	0.000	0.000
70	A	81	GLU	-1	-0.720	-0.823	17.648	0.704	0.704	0.000	0.000	0.000	0.000
71	A	82	ALA	0	0.031	0.020	17.879	0.100	0.100	0.000	0.000	0.000	0.000
72	A	83	LYS	1	0.900	0.961	19.016	-0.440	-0.440	0.000	0.000	0.000	0.000
73	A	84	LEU	0	-0.008	0.006	18.195	0.022	0.022	0.000	0.000	0.000	0.000
74	A	85	LYS	1	0.974	0.983	15.882	-0.957	-0.957	0.000	0.000	0.000	0.000
75	A	86	ASN	0	-0.008	-0.020	13.812	0.370	0.370	0.000	0.000	0.000	0.000
76	A	87	GLY	0	0.049	0.035	14.906	-0.056	-0.056	0.000	0.000	0.000	0.000
77	A	88	ILE	0	-0.081	-0.039	13.210	0.243	0.243	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.808	-0.869	6.744	5.274	5.274	0.000	0.000	0.000	0.000
79	A	90	ALA	0	0.014	-0.004	11.272	-0.076	-0.076	0.000	0.000	0.000	0.000
80	A	91	VAL	0	-0.031	-0.018	12.961	-0.057	-0.057	0.000	0.000	0.000	0.000
81	A	92	ALA	0	0.048	0.034	16.277	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	93	ILE	0	-0.062	-0.045	18.071	0.000	0.000	0.000	0.000	0.000	0.000
83	A	94	VAL	0	0.016	0.002	21.117	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	95	THR	0	-0.010	0.004	23.851	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	96	PRO	0	0.065	0.017	27.103	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	97	ASN	0	0.064	0.032	29.214	0.018	0.018	0.000	0.000	0.000	0.000
87	A	98	HIS	0	0.054	0.015	30.277	0.006	0.006	0.000	0.000	0.000	0.000
88	A	99	VAL	0	-0.034	-0.020	28.681	0.009	0.009	0.000	0.000	0.000	0.000
89	A	100	HIS	1	0.811	0.919	26.041	-0.068	-0.068	0.000	0.000	0.000	0.000
90	A	101	TYR	0	0.069	0.029	26.011	0.021	0.021	0.000	0.000	0.000	0.000
91	A	102	ALA	0	-0.029	-0.018	27.383	0.021	0.021	0.000	0.000	0.000	0.000
92	A	103	ALA	0	0.050	0.021	24.616	0.017	0.017	0.000	0.000	0.000	0.000
93	A	104	ALA	0	0.054	0.023	22.439	0.034	0.034	0.000	0.000	0.000	0.000
94	A	105	LYS	1	0.864	0.933	22.631	-0.175	-0.175	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.806	-0.874	24.560	0.290	0.290	0.000	0.000	0.000	0.000
96	A	107	PHE	0	0.060	0.021	18.985	0.017	0.017	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.057	0.040	19.205	0.053	0.053	0.000	0.000	0.000	0.000
98	A	109	LYS	1	0.816	0.918	20.465	-0.265	-0.265	0.000	0.000	0.000	0.000
99	A	110	ARG	1	0.793	0.867	20.153	-0.410	-0.410	0.000	0.000	0.000	0.000
100	A	111	GLY	0	0.036	0.029	16.557	0.068	0.068	0.000	0.000	0.000	0.000
101	A	112	ILE	0	-0.055	-0.008	14.566	0.108	0.108	0.000	0.000	0.000	0.000
102	A	113	HIS	0	0.070	0.044	9.917	-0.427	-0.427	0.000	0.000	0.000	0.000
103	A	114	VAL	0	-0.028	-0.022	14.520	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	115	ILE	0	0.019	0.018	12.740	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	116	CYS	0	-0.020	-0.003	17.348	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	117	ASP	-1	-0.690	-0.819	21.028	-0.047	-0.047	0.000	0.000	0.000	0.000
107	A	118	LYS	1	0.836	0.945	23.308	0.057	0.057	0.000	0.000	0.000	0.000
108	A	119	PRO	0	0.037	0.011	26.491	0.004	0.004	0.000	0.000	0.000	0.000
109	A	120	LEU	0	0.014	-0.001	25.096	0.011	0.011	0.000	0.000	0.000	0.000
110	A	121	THR	0	-0.067	-0.055	27.658	0.018	0.018	0.000	0.000	0.000	0.000
111	A	122	SER	0	0.063	0.036	30.618	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	123	THR	0	0.019	-0.013	34.095	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	124	LEU	0	0.092	0.041	33.985	0.008	0.008	0.000	0.000	0.000	0.000
114	A	125	ALA	0	0.008	0.006	34.723	0.003	0.003	0.000	0.000	0.000	0.000
115	A	126	ASP	-1	-0.811	-0.888	32.164	0.099	0.099	0.000	0.000	0.000	0.000
116	A	127	ALA	0	0.007	0.020	30.085	0.012	0.012	0.000	0.000	0.000	0.000
117	A	128	LYS	1	0.988	0.990	29.720	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	129	LYS	1	0.807	0.906	30.888	-0.092	-0.092	0.000	0.000	0.000	0.000
119	A	130	LEU	0	-0.003	-0.012	24.486	0.017	0.017	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.771	0.861	25.833	-0.049	-0.049	0.000	0.000	0.000	0.000
121	A	132	LYS	1	0.797	0.886	26.278	-0.147	-0.147	0.000	0.000	0.000	0.000
122	A	133	ALA	0	-0.019	-0.022	25.709	0.012	0.012	0.000	0.000	0.000	0.000
123	A	134	ALA	0	-0.028	-0.019	22.084	0.033	0.033	0.000	0.000	0.000	0.000
124	A	135	ASP	-1	-0.805	-0.892	21.764	0.118	0.118	0.000	0.000	0.000	0.000
125	A	136	GLU	-1	-0.852	-0.902	23.302	0.179	0.179	0.000	0.000	0.000	0.000
126	A	137	SER	0	-0.074	-0.043	19.582	0.049	0.049	0.000	0.000	0.000	0.000
127	A	138	ASP	-1	-0.822	-0.910	15.232	0.473	0.473	0.000	0.000	0.000	0.000
128	A	139	ALA	0	-0.048	-0.008	14.955	0.085	0.085	0.000	0.000	0.000	0.000
129	A	140	LEU	0	-0.005	-0.006	11.223	-0.106	-0.106	0.000	0.000	0.000	0.000
130	A	141	PHE	0	0.019	-0.009	15.438	0.036	0.036	0.000	0.000	0.000	0.000
131	A	142	VAL	0	-0.020	-0.004	14.314	-0.058	-0.058	0.000	0.000	0.000	0.000
132	A	143	LEU	0	-0.016	0.001	17.773	0.030	0.030	0.000	0.000	0.000	0.000
133	A	144	THR	0	0.013	-0.025	18.178	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	145	HIS	0	0.037	0.015	20.712	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	146	ASN	0	-0.009	-0.010	20.957	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	147	TYR	0	0.028	0.018	22.016	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	148	THR	0	-0.006	-0.008	21.437	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	149	GLY	0	0.013	0.015	19.123	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	150	TYR	0	0.015	0.007	19.703	-0.046	-0.046	0.000	0.000	0.000	0.000
140	A	151	PRO	0	-0.004	0.002	20.054	0.013	0.013	0.000	0.000	0.000	0.000
141	A	152	MET	0	-0.008	0.010	21.909	0.007	0.007	0.000	0.000	0.000	0.000
142	A	153	VAL	0	-0.002	0.018	24.302	0.013	0.013	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.813	0.868	16.120	0.407	0.407	0.000	0.000	0.000	0.000
144	A	155	GLN	0	0.021	0.002	23.022	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	156	ALA	0	-0.004	-0.010	25.271	0.012	0.012	0.000	0.000	0.000	0.000
146	A	157	ARG	1	0.809	0.882	23.417	0.204	0.204	0.000	0.000	0.000	0.000
147	A	158	GLU	-1	-0.803	-0.870	23.121	-0.345	-0.345	0.000	0.000	0.000	0.000
148	A	159	MET	0	0.007	0.006	25.800	0.007	0.007	0.000	0.000	0.000	0.000
149	A	160	ILE	0	-0.057	-0.018	29.369	0.016	0.016	0.000	0.000	0.000	0.000
150	A	161	GLU	-1	-0.895	-0.925	25.210	-0.192	-0.192	0.000	0.000	0.000	0.000
151	A	162	ASN	0	-0.024	-0.007	27.320	0.002	0.002	0.000	0.000	0.000	0.000
152	A	163	GLY	0	0.022	0.028	30.335	0.010	0.010	0.000	0.000	0.000	0.000
153	A	164	ASP	-1	-0.853	-0.937	31.336	-0.182	-0.182	0.000	0.000	0.000	0.000
154	A	165	ILE	0	-0.042	-0.016	34.380	0.006	0.006	0.000	0.000	0.000	0.000
155	A	166	GLY	0	-0.048	-0.026	36.434	0.010	0.010	0.000	0.000	0.000	0.000
156	A	167	ALA	0	0.038	0.028	36.649	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	168	VAL	0	0.022	0.010	34.539	0.003	0.003	0.000	0.000	0.000	0.000
158	A	169	ARG	1	0.900	0.943	37.925	0.088	0.088	0.000	0.000	0.000	0.000
159	A	170	LEU	0	-0.052	-0.031	39.900	0.007	0.007	0.000	0.000	0.000	0.000
160	A	171	VAL	0	0.032	0.012	34.698	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	172	GLN	0	0.030	0.016	37.580	0.009	0.009	0.000	0.000	0.000	0.000
162	A	173	MET	0	-0.054	-0.012	34.122	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	174	GLU	-1	-0.798	-0.883	36.118	-0.070	-0.070	0.000	0.000	0.000	0.000
164	A	175	TYR	0	-0.007	-0.024	31.133	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	176	PRO	0	0.023	0.033	36.417	0.007	0.007	0.000	0.000	0.000	0.000
166	A	177	GLN	0	0.034	-0.005	34.158	0.000	0.000	0.000	0.000	0.000	0.000
167	A	178	ASP	-1	-0.802	-0.874	39.153	-0.047	-0.047	0.000	0.000	0.000	0.000
168	A	179	TRP	0	0.019	0.010	36.377	0.007	0.007	0.000	0.000	0.000	0.000
169	A	180	LEU	0	-0.047	-0.012	39.639	0.005	0.005	0.000	0.000	0.000	0.000
170	A	181	THR	0	0.014	-0.016	42.991	0.002	0.002	0.000	0.000	0.000	0.000
171	A	182	GLU	-1	-0.929	-0.949	46.053	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	183	ASN	0	-0.023	-0.014	43.532	0.004	0.004	0.000	0.000	0.000	0.000
173	A	204	GLY	0	-0.057	-0.046	35.755	0.001	0.001	0.000	0.000	0.000	0.000
174	A	205	GLY	0	0.087	0.059	37.293	0.000	0.000	0.000	0.000	0.000	0.000
175	A	206	SER	0	-0.019	-0.019	37.308	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	207	THR	0	0.023	-0.027	36.550	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	208	GLY	0	-0.041	-0.038	34.604	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	209	ASP	-1	-0.957	-0.964	32.782	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	210	ILE	0	-0.021	-0.004	31.881	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	211	GLY	0	0.059	0.021	33.338	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	212	THR	0	-0.073	-0.050	30.465	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	213	HIS	0	-0.022	-0.013	25.846	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	214	ALA	0	0.026	0.021	29.796	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	215	TYR	0	0.040	0.016	30.846	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	216	ASN	0	-0.035	-0.021	25.058	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	217	LEU	0	0.024	0.012	27.259	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	218	GLY	0	0.060	0.021	28.717	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	219	CYS	0	-0.056	-0.009	29.456	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	220	PHE	0	-0.044	-0.016	21.194	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	221	VAL	0	0.010	0.001	26.693	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	222	SER	0	-0.013	-0.039	28.666	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	223	GLY	0	0.038	0.025	29.100	0.000	0.000	0.000	0.000	0.000	0.000
193	A	224	LEU	0	-0.048	-0.016	30.074	0.006	0.006	0.000	0.000	0.000	0.000
194	A	225	GLU	-1	-0.818	-0.875	31.940	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	226	LEU	0	-0.022	-0.016	33.621	0.001	0.001	0.000	0.000	0.000	0.000
196	A	227	GLU	-1	-0.881	-0.911	36.200	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	228	GLU	-1	-0.834	-0.902	39.050	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	229	LEU	0	-0.012	-0.010	38.872	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	230	ALA	0	0.031	0.015	42.461	0.004	0.004	0.000	0.000	0.000	0.000
200	A	231	ALA	0	-0.030	-0.025	42.784	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	232	ASP	-1	-0.846	-0.919	44.854	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	233	LEU	0	-0.055	-0.033	42.178	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	234	ASP	-1	-0.790	-0.875	45.848	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	235	SER	0	-0.019	-0.026	45.806	0.000	0.000	0.000	0.000	0.000	0.000
205	A	236	PHE	0	-0.015	-0.007	47.406	0.002	0.002	0.000	0.000	0.000	0.000
206	A	237	VAL	0	-0.047	-0.005	47.478	0.001	0.001	0.000	0.000	0.000	0.000
207	A	238	GLY	0	0.036	0.009	49.384	0.003	0.003	0.000	0.000	0.000	0.000
208	A	239	GLY	0	-0.014	-0.007	50.966	0.000	0.000	0.000	0.000	0.000	0.000
209	A	240	ARG	1	0.743	0.863	43.796	0.014	0.014	0.000	0.000	0.000	0.000
210	A	241	GLN	0	-0.036	-0.021	46.067	0.000	0.000	0.000	0.000	0.000	0.000
211	A	242	LEU	0	-0.042	-0.021	40.283	0.003	0.003	0.000	0.000	0.000	0.000
212	A	243	ASP	-1	-0.759	-0.838	40.796	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	244	ASP	-1	-0.742	-0.865	41.716	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	245	ASN	0	-0.015	-0.008	42.791	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	246	ALA	0	0.045	0.034	40.894	0.004	0.004	0.000	0.000	0.000	0.000
216	A	247	HIS	0	0.008	0.018	42.167	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	248	VAL	0	0.012	-0.007	40.197	0.004	0.004	0.000	0.000	0.000	0.000
218	A	249	LEU	0	-0.006	0.005	42.594	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	250	MET	0	-0.021	-0.011	36.781	0.005	0.005	0.000	0.000	0.000	0.000
220	A	251	ARG	1	0.829	0.904	41.167	0.030	0.030	0.000	0.000	0.000	0.000
221	A	252	PHE	0	0.042	0.012	34.751	0.004	0.004	0.000	0.000	0.000	0.000
222	A	253	ARG	1	0.825	0.877	35.063	0.047	0.047	0.000	0.000	0.000	0.000
223	A	254	GLU	-1	-0.952	-0.982	38.164	-0.064	-0.064	0.000	0.000	0.000	0.000
224	A	255	LYS	1	0.876	0.931	32.229	0.121	0.121	0.000	0.000	0.000	0.000
225	A	256	ASP	-1	-0.838	-0.918	36.002	-0.111	-0.111	0.000	0.000	0.000	0.000
226	A	257	GLY	0	0.047	0.046	38.857	0.000	0.000	0.000	0.000	0.000	0.000
227	A	258	THR	0	-0.068	-0.049	41.159	0.002	0.002	0.000	0.000	0.000	0.000
228	A	259	ARG	1	0.837	0.905	40.794	0.040	0.040	0.000	0.000	0.000	0.000
229	A	260	ALA	0	0.020	0.010	38.914	0.003	0.003	0.000	0.000	0.000	0.000
230	A	261	LYS	1	0.880	0.937	41.042	0.057	0.057	0.000	0.000	0.000	0.000
231	A	262	GLY	0	0.041	0.015	39.928	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	263	MET	0	-0.047	-0.007	40.528	0.006	0.006	0.000	0.000	0.000	0.000
233	A	264	LEU	0	-0.019	-0.010	35.431	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	265	TRP	0	-0.019	-0.010	39.347	0.002	0.002	0.000	0.000	0.000	0.000
235	A	266	CYS	0	-0.049	-0.022	37.209	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	267	SER	0	0.017	-0.004	39.113	0.005	0.005	0.000	0.000	0.000	0.000
237	A	268	GLN	0	0.006	-0.019	36.872	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	269	VAL	0	-0.025	0.001	41.004	0.002	0.002	0.000	0.000	0.000	0.000
239	A	270	ALA	0	0.003	-0.003	42.853	0.000	0.000	0.000	0.000	0.000	0.000
240	A	271	PRO	0	-0.048	-0.043	43.541	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	272	GLY	0	-0.030	-0.005	43.442	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	273	HIS	0	-0.052	-0.026	38.900	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	274	GLU	-1	-0.858	-0.920	35.505	-0.082	-0.082	0.000	0.000	0.000	0.000
244	A	275	ASN	0	-0.043	-0.040	30.305	0.013	0.013	0.000	0.000	0.000	0.000
245	A	276	GLY	0	0.047	0.035	33.444	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	277	LEU	0	-0.065	-0.014	29.476	0.001	0.001	0.000	0.000	0.000	0.000
247	A	278	MET	0	-0.050	-0.024	33.009	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	279	VAL	0	-0.009	-0.005	30.964	0.007	0.007	0.000	0.000	0.000	0.000
249	A	280	ARG	1	0.797	0.879	34.267	0.081	0.081	0.000	0.000	0.000	0.000
250	A	281	VAL	0	0.014	0.014	33.246	0.007	0.007	0.000	0.000	0.000	0.000
251	A	282	TYR	0	-0.020	-0.040	36.415	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	283	GLY	0	0.057	0.027	39.047	0.004	0.004	0.000	0.000	0.000	0.000
253	A	284	THR	0	-0.070	-0.035	39.967	0.003	0.003	0.000	0.000	0.000	0.000
254	A	285	LYS	1	0.879	0.941	36.714	0.137	0.137	0.000	0.000	0.000	0.000
255	A	286	GLY	0	0.045	0.025	39.508	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	287	GLY	0	-0.034	-0.016	37.617	0.005	0.005	0.000	0.000	0.000	0.000
257	A	288	LEU	0	-0.005	0.005	31.540	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	289	GLU	-1	-0.822	-0.879	34.649	-0.102	-0.102	0.000	0.000	0.000	0.000
259	A	290	TRP	0	-0.008	0.003	27.128	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	291	THR	0	0.061	0.020	32.064	0.011	0.011	0.000	0.000	0.000	0.000
261	A	292	GLN	0	0.015	0.005	28.801	-0.021	-0.021	0.000	0.000	0.000	0.000
262	A	293	LYS	1	0.857	0.914	29.496	0.105	0.105	0.000	0.000	0.000	0.000
263	A	294	ASP	-1	-0.832	-0.897	31.813	-0.129	-0.129	0.000	0.000	0.000	0.000
264	A	295	PRO	0	0.001	0.008	26.547	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	296	ASN	0	-0.033	-0.036	25.897	-0.038	-0.038	0.000	0.000	0.000	0.000
266	A	297	TYR	0	0.023	0.013	27.958	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	298	LEU	0	-0.001	-0.002	28.659	0.003	0.003	0.000	0.000	0.000	0.000
268	A	299	TRP	0	0.010	0.016	31.639	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	300	TYR	0	0.007	-0.020	33.851	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	301	THR	0	-0.040	-0.019	35.884	0.004	0.004	0.000	0.000	0.000	0.000
271	A	302	PRO	0	0.047	0.033	38.272	0.004	0.004	0.000	0.000	0.000	0.000
272	A	303	PHE	0	-0.017	-0.023	40.430	0.004	0.004	0.000	0.000	0.000	0.000
273	A	304	GLY	0	0.008	0.005	43.918	0.001	0.001	0.000	0.000	0.000	0.000
274	A	305	GLU	-1	-0.850	-0.896	40.858	-0.133	-0.133	0.000	0.000	0.000	0.000
275	A	306	PRO	0	-0.013	-0.016	42.842	0.002	0.002	0.000	0.000	0.000	0.000
276	A	307	LYS	1	0.826	0.905	39.366	0.106	0.106	0.000	0.000	0.000	0.000
277	A	308	ARG	1	0.864	0.915	35.791	0.151	0.151	0.000	0.000	0.000	0.000
278	A	309	LEU	0	-0.020	-0.009	34.164	0.001	0.001	0.000	0.000	0.000	0.000
279	A	310	LEU	0	-0.009	0.005	30.251	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	311	THR	0	0.028	-0.010	29.413	0.002	0.002	0.000	0.000	0.000	0.000
281	A	312	ARG	1	0.778	0.855	21.557	0.340	0.340	0.000	0.000	0.000	0.000
282	A	313	ALA	0	0.009	0.005	22.583	0.005	0.005	0.000	0.000	0.000	0.000
283	A	314	GLY	0	0.046	0.042	24.465	0.004	0.004	0.000	0.000	0.000	0.000
284	A	315	ALA	0	-0.013	-0.010	27.954	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	316	GLY	0	0.004	0.001	29.914	0.011	0.011	0.000	0.000	0.000	0.000
286	A	317	ALA	0	-0.024	0.015	24.692	0.003	0.003	0.000	0.000	0.000	0.000
287	A	318	SER	0	-0.035	-0.042	24.145	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	319	PRO	0	0.032	-0.003	20.511	-0.026	-0.026	0.000	0.000	0.000	0.000
289	A	320	ALA	0	-0.010	-0.010	19.225	-0.058	-0.058	0.000	0.000	0.000	0.000
290	A	321	ALA	0	-0.026	-0.004	19.415	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	322	ALA	0	0.028	0.019	19.500	-0.025	-0.025	0.000	0.000	0.000	0.000
292	A	323	ARG	1	0.795	0.875	12.122	0.764	0.764	0.000	0.000	0.000	0.000
293	A	324	VAL	0	-0.073	-0.040	14.157	-0.090	-0.090	0.000	0.000	0.000	0.000
294	A	325	SER	0	-0.005	-0.010	16.262	0.079	0.079	0.000	0.000	0.000	0.000
295	A	326	ARG	1	0.763	0.841	13.800	0.563	0.563	0.000	0.000	0.000	0.000
296	A	327	ILE	0	-0.026	0.001	17.554	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	328	PRO	0	0.062	0.031	20.970	0.005	0.005	0.000	0.000	0.000	0.000
298	A	329	SER	0	0.049	0.017	24.227	0.013	0.013	0.000	0.000	0.000	0.000
299	A	330	GLY	0	-0.032	-0.008	27.075	0.004	0.004	0.000	0.000	0.000	0.000
300	A	331	HIS	0	-0.039	-0.014	24.904	0.014	0.014	0.000	0.000	0.000	0.000
301	A	332	PRO	0	-0.004	-0.013	25.343	-0.019	-0.019	0.000	0.000	0.000	0.000
302	A	333	GLU	-1	-0.744	-0.843	19.002	-0.477	-0.477	0.000	0.000	0.000	0.000
303	A	334	GLY	0	0.039	0.001	22.674	0.026	0.026	0.000	0.000	0.000	0.000
304	A	335	TYR	0	0.015	0.009	22.661	-0.017	-0.017	0.000	0.000	0.000	0.000
305	A	336	LEU	0	0.012	0.001	20.564	0.006	0.006	0.000	0.000	0.000	0.000
306	A	337	GLU	-1	-0.793	-0.894	18.161	-0.306	-0.306	0.000	0.000	0.000	0.000
307	A	338	GLY	0	0.013	0.014	17.935	-0.040	-0.040	0.000	0.000	0.000	0.000
308	A	339	PHE	0	-0.034	-0.043	18.802	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	340	ALA	0	0.007	-0.001	14.637	0.021	0.021	0.000	0.000	0.000	0.000
310	A	341	ASN	0	-0.028	-0.001	13.967	-0.127	-0.127	0.000	0.000	0.000	0.000
311	A	342	ILE	0	-0.024	0.000	14.105	-0.042	-0.042	0.000	0.000	0.000	0.000
312	A	343	TYR	0	0.001	-0.020	12.546	0.039	0.039	0.000	0.000	0.000	0.000
313	A	344	SER	0	0.000	-0.014	9.934	-0.062	-0.062	0.000	0.000	0.000	0.000
314	A	345	GLU	-1	-0.738	-0.827	9.208	-0.926	-0.926	0.000	0.000	0.000	0.000
315	A	346	ALA	0	0.020	0.004	10.417	-0.026	-0.026	0.000	0.000	0.000	0.000
316	A	347	ALA	0	-0.001	-0.001	6.506	0.231	0.231	0.000	0.000	0.000	0.000
317	A	348	ARG	1	0.822	0.912	5.894	1.241	1.241	0.000	0.000	0.000	0.000
318	A	349	ALA	0	-0.010	0.000	6.915	-0.177	-0.177	0.000	0.000	0.000	0.000
319	A	350	ILE	0	-0.002	-0.008	6.735	0.109	0.109	0.000	0.000	0.000	0.000
320	A	351	TYR	0	-0.035	-0.046	2.860	-5.227	-0.864	2.743	-2.002	-5.104	-0.016
321	A	352	ALA	0	-0.027	-0.003	4.199	-0.623	-0.432	-0.001	-0.033	-0.157	0.000
322	A	353	LYS	1	0.795	0.896	6.574	-0.590	-0.590	0.000	0.000	0.000	0.000
323	A	354	ARG	1	0.687	0.812	1.805	-21.907	-24.957	10.983	-3.409	-4.525	0.038
324	A	355	ASN	0	-0.054	-0.030	5.690	-0.471	-0.471	0.000	0.000	0.000	0.000
325	A	356	GLY	0	0.028	0.008	7.273	-0.052	-0.052	0.000	0.000	0.000	0.000
326	A	357	GLY	0	0.007	0.007	8.170	-0.299	-0.299	0.000	0.000	0.000	0.000
327	A	358	LYS	1	0.919	0.954	9.559	0.426	0.426	0.000	0.000	0.000	0.000
328	A	359	ALA	0	0.046	0.022	9.302	-0.228	-0.228	0.000	0.000	0.000	0.000
329	A	360	ASP	-1	-0.771	-0.864	9.695	-0.925	-0.925	0.000	0.000	0.000	0.000
330	A	361	PRO	0	-0.008	-0.013	11.397	0.088	0.088	0.000	0.000	0.000	0.000
331	A	362	SER	0	-0.040	-0.030	14.222	0.106	0.106	0.000	0.000	0.000	0.000
332	A	363	VAL	0	-0.108	-0.045	10.483	0.009	0.009	0.000	0.000	0.000	0.000
333	A	364	ILE	0	0.007	0.005	13.754	0.094	0.094	0.000	0.000	0.000	0.000
334	A	365	TYR	0	-0.010	-0.003	13.369	0.012	0.012	0.000	0.000	0.000	0.000
335	A	366	PRO	0	-0.024	0.005	17.169	0.022	0.022	0.000	0.000	0.000	0.000
336	A	367	THR	0	0.034	-0.015	19.610	0.039	0.039	0.000	0.000	0.000	0.000
337	A	368	ILE	0	0.045	0.013	21.125	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	369	ASP	-1	-0.805	-0.899	23.409	0.026	0.026	0.000	0.000	0.000	0.000
339	A	370	ASP	-1	-0.802	-0.859	23.250	-0.084	-0.084	0.000	0.000	0.000	0.000
340	A	371	GLY	0	0.003	0.000	25.322	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	372	MET	0	-0.030	-0.006	26.928	0.004	0.004	0.000	0.000	0.000	0.000
342	A	373	ARG	1	0.879	0.930	25.791	0.050	0.050	0.000	0.000	0.000	0.000
343	A	374	GLY	0	0.038	0.022	29.604	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	375	MET	0	-0.028	-0.017	30.579	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	376	THR	0	-0.050	-0.041	33.009	0.003	0.003	0.000	0.000	0.000	0.000
346	A	377	PHE	0	0.027	0.017	34.040	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	378	VAL	0	0.040	0.024	34.432	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	379	ASP	-1	-0.838	-0.896	37.020	0.015	0.015	0.000	0.000	0.000	0.000
349	A	380	ALA	0	-0.028	-0.012	38.829	0.000	0.000	0.000	0.000	0.000	0.000
350	A	381	CYS	0	-0.018	-0.013	38.807	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	382	VAL	0	0.041	0.019	40.912	0.000	0.000	0.000	0.000	0.000	0.000
352	A	383	ARG	1	0.832	0.873	40.783	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	384	SER	0	-0.044	-0.025	44.426	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	385	SER	0	0.033	0.021	45.807	0.001	0.001	0.000	0.000	0.000	0.000
355	A	386	GLU	-1	-0.923	-0.960	47.308	0.007	0.007	0.000	0.000	0.000	0.000
356	A	387	ARG	1	0.807	0.908	48.113	0.004	0.004	0.000	0.000	0.000	0.000
357	A	388	ASN	0	-0.017	-0.015	50.921	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	389	GLY	0	0.068	0.054	48.478	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	390	ALA	0	-0.069	-0.029	49.124	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	391	TRP	0	0.002	0.001	44.053	0.000	0.000	0.000	0.000	0.000	0.000
361	A	392	ILE	0	-0.060	-0.018	41.872	0.005	0.005	0.000	0.000	0.000	0.000
362	A	393	LYS	1	0.839	0.911	39.265	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLN)