FMO DATABASE

FMODB ID: 1N6MZ

Calculation Name: 5GV1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GV1

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3857006.077048
FMO2-HF: Nuclear repulsion	3751240.814049
FMO2-HF: Total energy	-105765.262999
FMO2-MP2: Total energy	-106075.471551

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:4:GLN)

Summations of interaction energy for fragment #1(A:4: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.
-4.109	-2.097	-0.024	-0.798	-1.189	-0.002

Interaction energy analysis for fragmet #1(A:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.043

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	6	VAL	0	-0.007	0.009	3.817	1.090	2.895	-0.023	-0.773	-1.008	-0.002
4	A	7	LYS	1	0.918	0.954	6.152	-2.862	-2.862	0.000	0.000	0.000	0.000
5	A	8	PRO	0	0.024	0.019	9.554	-0.072	-0.072	0.000	0.000	0.000	0.000
6	A	9	THR	0	-0.019	-0.018	12.386	0.070	0.070	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.805	-0.873	14.968	0.096	0.096	0.000	0.000	0.000	0.000
8	A	11	GLU	-1	-0.888	-0.947	17.762	0.168	0.168	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.814	0.881	19.620	-0.094	-0.094	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.058	-0.014	16.228	0.003	0.003	0.000	0.000	0.000	0.000
11	A	14	ILE	0	-0.017	-0.007	20.588	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.827	-0.902	22.026	0.446	0.446	0.000	0.000	0.000	0.000
13	A	16	PRO	0	0.006	-0.010	20.712	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.096	-0.058	23.772	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	18	THR	0	0.006	0.003	25.402	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	19	ALA	0	0.007	0.029	26.966	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.046	-0.044	28.777	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	21	THR	0	0.006	0.001	32.032	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	22	GLN	0	-0.087	-0.059	34.083	0.011	0.011	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.004	0.020	31.993	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	24	THR	0	-0.015	-0.018	36.578	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.020	0.004	39.045	0.001	0.001	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.031	0.022	38.350	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	27	VAL	0	-0.029	-0.007	37.722	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	28	THR	0	-0.033	-0.042	38.860	0.006	0.006	0.000	0.000	0.000	0.000
26	A	29	TYR	0	-0.033	-0.017	36.929	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	30	ASN	0	0.037	-0.007	40.925	0.009	0.009	0.000	0.000	0.000	0.000
28	A	31	THR	0	0.017	0.019	42.701	0.000	0.000	0.000	0.000	0.000	0.000
29	A	32	THR	0	0.034	0.028	39.594	0.007	0.007	0.000	0.000	0.000	0.000
30	A	33	SER	0	-0.006	0.012	36.326	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	34	GLY	0	-0.021	-0.013	39.245	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.041	0.031	34.957	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	36	ASN	0	0.082	0.050	30.618	0.016	0.016	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.866	0.942	33.112	-0.101	-0.101	0.000	0.000	0.000	0.000
35	A	38	PRO	0	0.011	0.010	32.903	0.009	0.009	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.001	0.005	31.088	0.000	0.000	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.007	-0.007	33.572	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.031	0.014	33.836	0.004	0.004	0.000	0.000	0.000	0.000
39	A	42	SER	0	0.006	0.008	29.762	0.007	0.007	0.000	0.000	0.000	0.000
40	A	43	PRO	0	-0.022	-0.002	25.549	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	44	TYR	0	-0.073	-0.061	23.476	0.011	0.011	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.028	0.016	28.042	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	46	TYR	0	-0.014	-0.024	29.765	0.018	0.018	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.938	-0.983	32.330	0.139	0.139	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.010	-0.023	33.872	0.011	0.011	0.000	0.000	0.000	0.000
46	A	49	TRP	0	-0.005	0.003	36.489	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	50	ILE	0	-0.004	-0.031	37.923	0.006	0.006	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.852	-0.912	41.216	0.098	0.098	0.000	0.000	0.000	0.000
49	A	52	THR	0	-0.017	-0.022	43.370	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	GLY	0	-0.017	0.001	46.574	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	54	GLY	0	-0.047	-0.020	45.340	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	GLY	0	-0.017	-0.011	45.973	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.003	-0.005	45.441	0.002	0.002	0.000	0.000	0.000	0.000
54	A	57	CYS	0	-0.031	-0.013	40.575	0.007	0.007	0.000	0.000	0.000	0.000
55	A	58	SER	0	-0.054	-0.026	40.741	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	59	LEU	0	0.024	0.017	33.230	0.009	0.009	0.000	0.000	0.000	0.000
57	A	60	THR	0	-0.016	0.007	36.962	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	61	TRP	0	-0.015	0.000	30.897	0.003	0.003	0.000	0.000	0.000	0.000
59	A	62	TYR	0	-0.052	-0.056	33.307	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.051	0.036	33.861	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	64	ALA	0	-0.014	-0.016	31.084	0.012	0.012	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.933	-0.963	30.690	0.108	0.108	0.000	0.000	0.000	0.000
63	A	66	GLN	0	-0.029	-0.029	31.933	0.001	0.001	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.059	0.024	29.770	0.004	0.004	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.017	0.002	26.140	0.018	0.018	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.008	0.028	26.040	0.004	0.004	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.013	-0.003	26.040	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.005	0.014	28.076	0.007	0.007	0.000	0.000	0.000	0.000
69	A	72	PHE	0	0.002	-0.015	28.930	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.975	1.000	32.831	-0.131	-0.131	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.020	-0.019	35.242	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.012	0.001	36.957	0.004	0.004	0.000	0.000	0.000	0.000
73	A	76	TRP	0	0.014	-0.010	35.958	0.001	0.001	0.000	0.000	0.000	0.000
74	A	77	THR	0	0.016	0.003	41.750	0.002	0.002	0.000	0.000	0.000	0.000
75	A	78	ASN	0	-0.078	-0.035	44.879	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	79	PRO	0	-0.012	0.011	40.459	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	80	HIS	0	0.052	0.019	42.568	0.004	0.004	0.000	0.000	0.000	0.000
78	A	81	ASH	0	-0.116	-0.089	35.308	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	82	PHE	0	0.036	0.023	36.114	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	83	LEU	0	0.010	0.005	31.550	0.012	0.012	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.013	0.015	33.463	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	85	ARG	1	0.826	0.899	28.648	-0.174	-0.174	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.035	-0.013	28.504	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.040	0.020	25.171	0.027	0.027	0.000	0.000	0.000	0.000
85	A	88	TYR	0	0.045	0.022	19.207	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	89	PHE	0	-0.008	-0.014	24.149	0.011	0.011	0.000	0.000	0.000	0.000
87	A	90	TRP	0	-0.011	-0.012	18.222	0.008	0.008	0.000	0.000	0.000	0.000
88	A	91	ASN	0	-0.028	-0.013	24.519	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	92	GLU	-1	-0.855	-0.908	22.442	0.069	0.069	0.000	0.000	0.000	0.000
90	A	93	ASN	0	-0.097	-0.050	24.459	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.989	1.008	19.166	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	95	PRO	0	0.050	0.030	16.467	0.027	0.027	0.000	0.000	0.000	0.000
93	A	96	TYR	0	0.006	-0.055	11.544	0.049	0.049	0.000	0.000	0.000	0.000
94	A	97	SER	0	-0.034	-0.017	11.599	0.002	0.002	0.000	0.000	0.000	0.000
95	A	98	HIS	0	-0.009	0.006	12.300	-0.082	-0.082	0.000	0.000	0.000	0.000
96	A	99	TYR	0	-0.042	-0.036	14.902	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.885	-0.945	10.467	-0.215	-0.215	0.000	0.000	0.000	0.000
98	A	101	ASN	0	-0.094	-0.046	7.135	0.740	0.740	0.000	0.000	0.000	0.000
99	A	102	ILE	0	-0.010	-0.001	11.017	-0.115	-0.115	0.000	0.000	0.000	0.000
100	A	103	TYR	0	0.001	-0.014	9.508	0.290	0.290	0.000	0.000	0.000	0.000
101	A	104	CYS	0	-0.016	0.000	15.614	-0.095	-0.095	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.030	0.038	19.088	0.058	0.058	0.000	0.000	0.000	0.000
103	A	106	PHE	0	0.015	-0.015	20.802	-0.051	-0.051	0.000	0.000	0.000	0.000
104	A	107	ASN	0	0.047	0.010	24.081	0.003	0.003	0.000	0.000	0.000	0.000
105	A	108	TYR	0	-0.014	-0.008	26.719	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	109	THR	0	-0.040	-0.006	30.439	0.003	0.003	0.000	0.000	0.000	0.000
107	A	110	ARG	1	0.738	0.843	31.628	-0.245	-0.245	0.000	0.000	0.000	0.000
108	A	111	SER	0	0.005	0.017	35.336	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.024	0.003	36.880	0.011	0.011	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.902	0.969	37.762	-0.179	-0.179	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.916	0.958	38.563	-0.146	-0.146	0.000	0.000	0.000	0.000
112	A	115	THR	0	-0.008	-0.006	39.067	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.015	0.018	36.674	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.016	0.023	38.159	0.002	0.002	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.905	-0.962	38.831	0.152	0.152	0.000	0.000	0.000	0.000
116	A	119	TYR	0	-0.019	-0.001	34.314	0.009	0.009	0.000	0.000	0.000	0.000
117	A	120	SER	0	0.022	0.010	33.513	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	121	TYR	0	0.005	-0.006	28.337	0.019	0.019	0.000	0.000	0.000	0.000
119	A	122	ILE	0	0.022	0.023	27.103	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	123	GLY	0	0.019	0.011	24.117	0.029	0.029	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.032	-0.001	19.724	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	125	TYR	0	-0.006	-0.037	22.695	0.007	0.007	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.005	-0.002	24.273	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	127	TRP	0	0.062	0.018	25.094	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	128	SER	0	-0.032	-0.045	22.152	0.010	0.010	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.868	0.949	24.241	-0.133	-0.133	0.000	0.000	0.000	0.000
127	A	130	ASN	0	0.031	0.005	23.655	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	131	PRO	0	0.000	-0.009	25.071	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.025	-0.009	24.346	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	133	ALA	0	-0.030	-0.003	26.038	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	SER	0	0.011	-0.001	26.960	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	135	ASN	0	0.027	0.016	28.823	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	136	SER	0	0.016	-0.005	30.118	0.011	0.011	0.000	0.000	0.000	0.000
134	A	137	ASN	0	0.048	0.014	31.977	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.883	-0.940	26.537	0.192	0.192	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.891	0.959	26.835	-0.075	-0.075	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.045	0.005	28.080	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	ILE	0	-0.032	-0.012	23.406	0.005	0.005	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.736	-0.817	26.358	0.212	0.212	0.000	0.000	0.000	0.000
140	A	143	TYR	0	-0.061	-0.062	20.782	0.034	0.034	0.000	0.000	0.000	0.000
141	A	144	TYR	0	-0.016	-0.027	23.513	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	145	ILE	0	-0.054	-0.028	17.564	0.036	0.036	0.000	0.000	0.000	0.000
143	A	146	VAL	0	-0.012	-0.010	21.466	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.704	-0.834	20.646	0.629	0.629	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.731	-0.839	23.997	0.294	0.294	0.000	0.000	0.000	0.000
146	A	149	TRP	0	-0.042	-0.017	27.735	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	150	PHE	0	0.060	0.014	31.122	0.002	0.002	0.000	0.000	0.000	0.000
148	A	151	GLY	0	0.006	0.010	33.946	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	152	ASN	0	0.029	0.005	35.586	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	153	GLN	0	-0.026	-0.032	39.009	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	154	TRP	0	-0.003	0.011	39.451	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	155	GLN	0	-0.034	-0.027	32.399	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.028	-0.011	35.426	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.791	-0.900	33.450	0.232	0.232	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.038	-0.016	31.589	0.014	0.014	0.000	0.000	0.000	0.000
156	A	159	SER	0	-0.051	-0.014	30.513	0.011	0.011	0.000	0.000	0.000	0.000
157	A	160	PRO	0	0.005	0.019	26.787	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	161	MET	0	0.020	0.035	28.490	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.063	0.010	28.625	0.022	0.022	0.000	0.000	0.000	0.000
160	A	163	ILE	0	0.025	0.003	29.440	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	164	ASN	0	-0.045	-0.016	31.607	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	165	THR	0	-0.053	-0.014	32.356	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	166	THR	0	0.014	-0.001	28.450	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.000	0.022	31.727	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.009	-0.006	30.637	0.018	0.018	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.053	-0.031	28.316	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	170	VAL	0	0.015	0.007	24.919	0.020	0.020	0.000	0.000	0.000	0.000
168	A	171	MET	0	-0.029	-0.024	22.517	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	172	GLY	0	0.008	0.005	20.502	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	SER	0	-0.030	-0.010	19.306	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	174	PHE	0	-0.026	-0.026	12.328	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	175	THR	0	0.038	0.019	14.411	-0.116	-0.116	0.000	0.000	0.000	0.000
173	A	176	VAL	0	0.019	0.018	11.214	0.243	0.243	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.768	-0.856	13.183	1.004	1.004	0.000	0.000	0.000	0.000
175	A	178	GLY	0	0.008	-0.001	15.128	-0.140	-0.140	0.000	0.000	0.000	0.000
176	A	179	SER	0	-0.025	-0.015	17.271	-0.115	-0.115	0.000	0.000	0.000	0.000
177	A	180	SER	0	-0.013	0.007	17.540	0.092	0.092	0.000	0.000	0.000	0.000
178	A	181	TYR	0	-0.009	-0.034	17.495	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	182	GLN	0	-0.001	-0.004	19.799	0.007	0.007	0.000	0.000	0.000	0.000
180	A	183	ILE	0	-0.037	-0.009	17.770	0.007	0.007	0.000	0.000	0.000	0.000
181	A	184	ILE	0	0.010	0.010	21.747	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.889	0.943	24.559	-0.204	-0.204	0.000	0.000	0.000	0.000
183	A	186	ASN	0	-0.004	-0.020	26.342	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	187	THR	0	-0.007	0.005	29.832	0.003	0.003	0.000	0.000	0.000	0.000
185	A	188	ARG	1	0.936	0.990	32.285	-0.172	-0.172	0.000	0.000	0.000	0.000
186	A	189	VAL	0	0.029	-0.005	34.527	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	190	ASN	0	-0.041	-0.023	37.826	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	191	GLN	0	-0.003	0.006	36.461	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	192	PRO	0	0.085	0.041	37.526	0.000	0.000	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.038	-0.035	33.365	0.011	0.011	0.000	0.000	0.000	0.000
191	A	194	ILE	0	-0.012	0.001	29.575	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.887	-0.936	31.760	0.107	0.107	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.027	0.018	35.458	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.876	-0.911	37.549	0.110	0.110	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.822	0.901	34.393	-0.110	-0.110	0.000	0.000	0.000	0.000
196	A	199	THR	0	-0.030	-0.022	34.461	0.006	0.006	0.000	0.000	0.000	0.000
197	A	200	PHE	0	-0.051	-0.005	30.342	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	201	VAL	0	-0.010	0.001	26.500	0.002	0.002	0.000	0.000	0.000	0.000
199	A	202	GLN	0	0.011	-0.011	27.140	0.004	0.004	0.000	0.000	0.000	0.000
200	A	203	TYR	0	-0.060	-0.056	21.088	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	204	PHE	0	0.053	0.025	23.554	0.006	0.006	0.000	0.000	0.000	0.000
202	A	205	SER	0	-0.026	-0.021	17.906	0.008	0.008	0.000	0.000	0.000	0.000
203	A	206	ILE	0	-0.007	-0.003	21.041	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.822	0.918	18.369	-0.629	-0.629	0.000	0.000	0.000	0.000
205	A	208	GLN	0	0.001	-0.036	22.280	-0.043	-0.043	0.000	0.000	0.000	0.000
206	A	209	SER	0	-0.022	-0.004	23.240	-0.043	-0.043	0.000	0.000	0.000	0.000
207	A	210	PRO	0	0.019	0.009	24.224	0.033	0.033	0.000	0.000	0.000	0.000
208	A	211	ARG	1	0.784	0.891	18.242	-0.644	-0.644	0.000	0.000	0.000	0.000
209	A	212	LYS	1	0.949	0.974	26.099	-0.272	-0.272	0.000	0.000	0.000	0.000
210	A	213	SER	0	-0.004	-0.004	25.035	-0.029	-0.029	0.000	0.000	0.000	0.000
211	A	214	GLY	0	-0.022	-0.003	21.087	0.026	0.026	0.000	0.000	0.000	0.000
212	A	215	THR	0	0.041	0.009	15.662	-0.067	-0.067	0.000	0.000	0.000	0.000
213	A	216	ILE	0	-0.041	0.005	16.632	0.078	0.078	0.000	0.000	0.000	0.000
214	A	217	SER	0	0.007	-0.042	11.112	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	218	ILE	0	-0.016	-0.012	12.977	0.115	0.115	0.000	0.000	0.000	0.000
216	A	219	THR	0	0.037	0.010	10.105	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.929	-0.972	7.181	3.240	3.240	0.000	0.000	0.000	0.000
218	A	221	HIS	0	0.001	0.012	10.834	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	222	PHE	0	0.011	0.014	13.753	-0.055	-0.055	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.970	0.995	5.830	-3.451	-3.451	0.000	0.000	0.000	0.000
221	A	224	LYS	1	0.890	0.962	11.979	-0.862	-0.862	0.000	0.000	0.000	0.000
222	A	225	TRP	0	0.035	-0.009	13.655	-0.116	-0.116	0.000	0.000	0.000	0.000
223	A	226	GLU	-1	-0.860	-0.895	13.425	0.507	0.507	0.000	0.000	0.000	0.000
224	A	227	LYS	1	0.883	0.940	9.071	-1.304	-1.304	0.000	0.000	0.000	0.000
225	A	228	LEU	0	-0.053	-0.018	15.029	-0.077	-0.077	0.000	0.000	0.000	0.000
226	A	229	GLY	0	-0.008	0.006	18.091	-0.056	-0.056	0.000	0.000	0.000	0.000
227	A	230	MET	0	-0.083	-0.027	19.296	-0.037	-0.037	0.000	0.000	0.000	0.000
228	A	231	LYS	1	0.973	0.980	19.102	-0.125	-0.125	0.000	0.000	0.000	0.000
229	A	232	LEU	0	0.076	0.041	17.335	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	233	GLY	0	-0.021	0.005	20.035	-0.029	-0.029	0.000	0.000	0.000	0.000
231	A	234	ASP	-1	-0.917	-0.972	19.772	0.125	0.125	0.000	0.000	0.000	0.000
232	A	235	ASN	0	0.026	0.016	21.175	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	236	MET	0	0.017	0.025	18.507	0.016	0.016	0.000	0.000	0.000	0.000
234	A	237	TYR	0	-0.014	0.000	22.150	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.784	-0.894	24.004	0.189	0.189	0.000	0.000	0.000	0.000
236	A	239	CYS	0	-0.043	0.002	19.919	0.044	0.044	0.000	0.000	0.000	0.000
237	A	240	LYS	1	0.831	0.936	22.494	-0.189	-0.189	0.000	0.000	0.000	0.000
238	A	241	PHE	0	0.048	0.012	23.433	0.026	0.026	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.041	-0.023	25.615	-0.028	-0.028	0.000	0.000	0.000	0.000
240	A	243	ILE	0	-0.020	0.001	28.388	0.017	0.017	0.000	0.000	0.000	0.000
241	A	244	GLU	-1	-0.751	-0.849	31.308	0.199	0.199	0.000	0.000	0.000	0.000
242	A	245	ALA	0	-0.011	-0.014	33.192	0.009	0.009	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.020	0.020	36.499	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	247	ALA	0	0.014	-0.008	38.534	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	248	GLY	0	-0.030	-0.014	40.745	0.007	0.007	0.000	0.000	0.000	0.000
246	A	249	GLU	-1	-0.866	-0.942	43.017	0.110	0.110	0.000	0.000	0.000	0.000
247	A	250	GLY	0	-0.018	-0.008	40.179	0.002	0.002	0.000	0.000	0.000	0.000
248	A	251	PHE	0	-0.022	-0.013	37.325	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	252	PHE	0	0.024	0.011	29.054	0.010	0.010	0.000	0.000	0.000	0.000
250	A	253	ASP	-1	-0.815	-0.896	34.043	0.161	0.161	0.000	0.000	0.000	0.000
251	A	254	ALA	0	-0.015	-0.007	29.400	0.010	0.010	0.000	0.000	0.000	0.000
252	A	255	ARG	1	0.869	0.928	30.496	-0.246	-0.246	0.000	0.000	0.000	0.000
253	A	256	LEU	0	-0.009	-0.013	23.758	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	257	ILE	0	-0.043	-0.012	24.659	0.020	0.020	0.000	0.000	0.000	0.000
255	A	258	GLN	0	-0.033	-0.018	21.705	0.005	0.005	0.000	0.000	0.000	0.000
256	A	259	PHE	0	-0.014	-0.008	19.834	0.049	0.049	0.000	0.000	0.000	0.000
257	A	260	TYR	0	0.020	-0.003	14.817	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	261	ARG	1	0.864	0.928	14.867	-0.076	-0.076	0.000	0.000	0.000	0.000
259	A	262	ALA	0	0.028	0.018	11.588	-0.038	-0.038	0.000	0.000	0.000	0.000
260	A	263	ASP	-1	-0.680	-0.835	9.604	-0.480	-0.480	0.000	0.000	0.000	0.000
261	A	264	ASN	0	-0.066	-0.056	4.208	0.916	1.123	-0.001	-0.025	-0.181	0.000
262	A	265	GLU	-1	-0.942	-0.965	5.611	-2.299	-2.299	0.000	0.000	0.000	0.000
263	A	266	GLY	0	-0.021	0.007	7.576	0.306	0.306	0.000	0.000	0.000	0.000
264	A	267	ASN	0	-0.037	-0.018	10.057	0.253	0.253	0.000	0.000	0.000	0.000
265	A	268	ILE	0	-0.021	-0.022	13.181	0.012	0.012	0.000	0.000	0.000	0.000
266	A	269	LEU	0	-0.039	-0.010	12.654	-0.026	-0.026	0.000	0.000	0.000	0.000
267	A	270	GLN	0	-0.020	-0.016	16.746	0.004	0.004	0.000	0.000	0.000	0.000
268	A	271	ILE	0	-0.006	0.003	18.868	0.040	0.040	0.000	0.000	0.000	0.000
269	A	272	THR	0	-0.018	0.020	21.329	-0.022	-0.022	0.000	0.000	0.000	0.000
270	A	273	PRO	0	0.064	0.046	24.384	0.025	0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLN)