FMO DATABASE

FMODB ID: K2GR3

Calculation Name: 1H6U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1H6U

Chain ID: A

ChEMBL ID:

UniProt ID: Q7AP87

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	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	308
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3802534.174897
FMO2-HF: Nuclear repulsion	3690643.435088
FMO2-HF: Total energy	-111890.739809
FMO2-MP2: Total energy	-112226.232869

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:36:GLY)

Summations of interaction energy for fragment #1(A:36:GLY)

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.
-0.866	0.946	0	-0.734	-1.078	0

Interaction energy analysis for fragmet #1(A:36:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.004

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].
3	A	38	ILE	0	0.006	0.007	3.780	0.789	2.119	-0.019	-0.655	-0.656
4	A	39	THR	0	-0.033	-0.017	6.705	-0.039	-0.039	0.000	0.000	0.000
5	A	40	GLN	0	-0.010	0.004	8.264	0.049	0.049	0.000	0.000	0.000
6	A	41	PRO	0	0.014	-0.005	11.349	-0.033	-0.033	0.000	0.000	0.000
7	A	42	THR	0	-0.044	-0.024	11.339	0.108	0.108	0.000	0.000	0.000
8	A	43	ALA	0	0.021	0.019	13.564	-0.046	-0.046	0.000	0.000	0.000
9	A	44	ILE	0	0.066	0.034	14.794	0.022	0.022	0.000	0.000	0.000
10	A	45	ASN	0	-0.023	-0.029	15.307	0.015	0.015	0.000	0.000	0.000
11	A	46	VAL	0	-0.050	-0.005	12.580	0.042	0.042	0.000	0.000	0.000
12	A	47	ILE	0	-0.032	-0.012	9.804	0.079	0.079	0.000	0.000	0.000
13	A	48	PHE	0	-0.026	-0.017	11.796	0.073	0.073	0.000	0.000	0.000
14	A	49	PRO	0	0.014	0.006	13.938	-0.029	-0.029	0.000	0.000	0.000
15	A	50	ASP	-1	-0.737	-0.864	16.904	0.049	0.049	0.000	0.000	0.000
16	A	51	PRO	0	0.014	-0.002	19.055	-0.031	-0.031	0.000	0.000	0.000
17	A	52	ALA	0	0.006	0.008	21.757	-0.022	-0.022	0.000	0.000	0.000
18	A	53	LEU	0	0.040	0.010	15.575	-0.022	-0.022	0.000	0.000	0.000
19	A	54	ALA	0	0.026	0.021	17.814	-0.037	-0.037	0.000	0.000	0.000
20	A	55	ASN	0	-0.001	-0.013	18.809	-0.038	-0.038	0.000	0.000	0.000
21	A	56	ALA	0	0.018	0.022	19.746	-0.014	-0.014	0.000	0.000	0.000
22	A	57	ILE	0	0.011	0.009	14.451	-0.028	-0.028	0.000	0.000	0.000
23	A	58	LYS	1	0.861	0.932	18.042	0.055	0.055	0.000	0.000	0.000
24	A	59	ILE	0	-0.037	-0.021	20.545	-0.007	-0.007	0.000	0.000	0.000
25	A	60	ALA	0	-0.007	0.009	18.611	-0.006	-0.006	0.000	0.000	0.000
26	A	61	ALA	0	-0.027	-0.018	17.525	-0.025	-0.025	0.000	0.000	0.000
27	A	62	GLY	0	-0.030	-0.002	19.318	-0.005	-0.005	0.000	0.000	0.000
28	A	63	LYS	1	0.866	0.949	19.025	0.255	0.255	0.000	0.000	0.000
29	A	64	SER	0	-0.010	-0.008	22.995	0.014	0.014	0.000	0.000	0.000
30	A	65	ASN	0	-0.007	-0.020	23.989	0.023	0.023	0.000	0.000	0.000
31	A	66	VAL	0	0.026	0.027	20.731	-0.017	-0.017	0.000	0.000	0.000
32	A	67	THR	0	-0.049	-0.027	19.624	0.001	0.001	0.000	0.000	0.000
33	A	68	ASP	-1	-0.806	-0.905	20.049	-0.115	-0.115	0.000	0.000	0.000
34	A	69	THR	0	-0.081	-0.052	16.267	-0.010	-0.010	0.000	0.000	0.000
35	A	70	VAL	0	0.022	0.019	13.222	0.000	0.000	0.000	0.000	0.000
36	A	71	THR	0	-0.034	-0.035	12.570	-0.030	-0.030	0.000	0.000	0.000
37	A	72	GLN	0	0.062	0.015	7.138	-0.324	-0.324	0.000	0.000	0.000
38	A	73	ALA	0	-0.012	0.000	10.303	-0.017	-0.017	0.000	0.000	0.000
39	A	74	ASP	-1	-0.816	-0.908	13.506	-0.383	-0.383	0.000	0.000	0.000
40	A	75	LEU	0	-0.040	-0.026	9.506	0.053	0.053	0.000	0.000	0.000
41	A	76	ASP	-1	-0.832	-0.904	9.818	-1.575	-1.575	0.000	0.000	0.000
42	A	77	GLY	0	-0.027	-0.009	12.335	0.072	0.072	0.000	0.000	0.000
43	A	78	ILE	0	-0.031	-0.009	14.400	0.080	0.080	0.000	0.000	0.000
44	A	79	THR	0	-0.013	-0.009	14.849	-0.038	-0.038	0.000	0.000	0.000
45	A	80	THR	0	0.012	0.013	17.308	0.006	0.006	0.000	0.000	0.000
46	A	81	LEU	0	0.004	0.007	15.464	-0.006	-0.006	0.000	0.000	0.000
47	A	82	SER	0	-0.009	-0.022	18.901	0.014	0.014	0.000	0.000	0.000
48	A	83	ALA	0	-0.046	-0.039	21.784	0.002	0.002	0.000	0.000	0.000
49	A	84	PHE	0	-0.029	0.013	23.483	0.015	0.015	0.000	0.000	0.000
50	A	85	GLY	0	0.038	0.024	26.424	-0.001	-0.001	0.000	0.000	0.000
51	A	86	THR	0	-0.105	-0.067	24.386	0.003	0.003	0.000	0.000	0.000
52	A	87	GLY	0	-0.008	-0.006	25.943	0.005	0.005	0.000	0.000	0.000
53	A	88	VAL	0	-0.025	-0.002	19.469	0.013	0.013	0.000	0.000	0.000
54	A	89	THR	0	-0.037	-0.041	21.361	0.009	0.009	0.000	0.000	0.000
55	A	90	THR	0	-0.037	-0.023	16.102	0.025	0.025	0.000	0.000	0.000
56	A	91	ILE	0	0.061	0.021	13.946	-0.029	-0.029	0.000	0.000	0.000
57	A	92	GLU	-1	-0.848	-0.909	10.115	0.758	0.758	0.000	0.000	0.000
58	A	93	GLY	0	0.059	0.012	9.596	-0.069	-0.069	0.000	0.000	0.000
59	A	94	VAL	0	-0.039	-0.034	9.350	-0.212	-0.212	0.000	0.000	0.000
60	A	95	GLN	0	-0.003	-0.004	5.484	-0.504	-0.504	0.000	0.000	0.000
61	A	96	TYR	0	-0.070	-0.026	3.481	-0.130	0.352	0.019	-0.079	-0.422
62	A	97	LEU	0	0.020	0.018	6.745	-0.121	-0.121	0.000	0.000	0.000
63	A	98	ASN	0	-0.021	-0.013	6.224	-0.037	-0.037	0.000	0.000	0.000
64	A	99	ASN	0	-0.089	-0.060	9.147	0.145	0.145	0.000	0.000	0.000
65	A	100	LEU	0	-0.008	0.013	12.241	0.104	0.104	0.000	0.000	0.000
66	A	101	ILE	0	-0.037	-0.030	14.217	0.007	0.007	0.000	0.000	0.000
67	A	102	GLY	0	0.038	0.029	17.412	0.031	0.031	0.000	0.000	0.000
68	A	103	LEU	0	0.027	0.020	15.281	-0.017	-0.017	0.000	0.000	0.000
69	A	104	GLU	-1	-0.851	-0.919	18.661	-0.139	-0.139	0.000	0.000	0.000
70	A	105	LEU	0	-0.015	-0.022	17.771	0.005	0.005	0.000	0.000	0.000
71	A	106	LYS	1	0.941	0.995	22.394	0.050	0.050	0.000	0.000	0.000
72	A	107	ASP	-1	-0.882	-0.954	25.905	-0.013	-0.013	0.000	0.000	0.000
73	A	108	ASN	0	-0.082	-0.032	23.535	0.003	0.003	0.000	0.000	0.000
74	A	109	GLN	0	-0.054	-0.044	24.183	0.011	0.011	0.000	0.000	0.000
75	A	110	ILE	0	0.018	0.014	18.858	0.019	0.019	0.000	0.000	0.000
76	A	111	THR	0	-0.042	-0.026	20.636	-0.004	-0.004	0.000	0.000	0.000
77	A	112	ASP	-1	-0.862	-0.928	15.867	0.353	0.353	0.000	0.000	0.000
78	A	113	LEU	0	0.017	-0.001	15.582	-0.003	-0.003	0.000	0.000	0.000
79	A	114	ALA	0	-0.025	-0.011	12.086	-0.034	-0.034	0.000	0.000	0.000
80	A	115	PRO	0	-0.009	-0.010	9.576	0.019	0.019	0.000	0.000	0.000
81	A	116	LEU	0	0.034	0.010	9.380	-0.130	-0.130	0.000	0.000	0.000
82	A	117	LYS	1	0.891	0.962	9.822	-0.503	-0.503	0.000	0.000	0.000
83	A	118	ASN	0	-0.003	-0.013	5.841	-0.032	-0.032	0.000	0.000	0.000
84	A	119	LEU	0	0.027	0.031	8.483	-0.246	-0.246	0.000	0.000	0.000
85	A	120	THR	0	-0.029	-0.030	10.253	0.110	0.110	0.000	0.000	0.000
86	A	121	LYS	1	0.899	0.951	12.619	0.712	0.712	0.000	0.000	0.000
87	A	122	ILE	0	0.004	0.025	14.443	0.038	0.038	0.000	0.000	0.000
88	A	123	THR	0	-0.067	-0.040	16.199	0.034	0.034	0.000	0.000	0.000
89	A	124	GLU	-1	-0.903	-0.950	19.745	-0.105	-0.105	0.000	0.000	0.000
90	A	125	LEU	0	0.004	0.011	17.617	-0.014	-0.014	0.000	0.000	0.000
91	A	126	GLH	0	-0.008	-0.034	20.661	0.024	0.024	0.000	0.000	0.000
92	A	127	LEU	0	-0.001	-0.023	19.104	0.003	0.003	0.000	0.000	0.000
93	A	128	SER	0	0.020	0.021	23.200	0.015	0.015	0.000	0.000	0.000
94	A	129	GLY	0	0.037	0.028	26.694	-0.001	-0.001	0.000	0.000	0.000
95	A	130	ASN	0	-0.025	-0.017	23.537	0.012	0.012	0.000	0.000	0.000
96	A	131	PRO	0	-0.042	-0.011	24.851	-0.004	-0.004	0.000	0.000	0.000
97	A	132	LEU	0	0.028	0.006	21.036	0.015	0.015	0.000	0.000	0.000
98	A	133	LYS	1	0.901	0.969	23.609	-0.063	-0.063	0.000	0.000	0.000
99	A	134	ASN	0	-0.051	-0.035	21.629	-0.005	-0.005	0.000	0.000	0.000
100	A	135	VAL	0	0.087	0.027	20.912	0.006	0.006	0.000	0.000	0.000
101	A	136	SER	0	0.016	0.006	19.466	-0.011	-0.011	0.000	0.000	0.000
102	A	137	ALA	0	-0.024	-0.019	14.968	-0.007	-0.007	0.000	0.000	0.000
103	A	138	ILE	0	0.026	-0.004	15.333	-0.014	-0.014	0.000	0.000	0.000
104	A	139	ALA	0	0.013	0.027	17.372	-0.029	-0.029	0.000	0.000	0.000
105	A	140	GLY	0	-0.029	-0.010	15.741	-0.012	-0.012	0.000	0.000	0.000
106	A	141	LEU	0	-0.016	0.005	13.153	-0.041	-0.041	0.000	0.000	0.000
107	A	142	GLN	0	-0.017	-0.022	16.242	-0.014	-0.014	0.000	0.000	0.000
108	A	143	SER	0	-0.039	-0.037	16.425	0.001	0.001	0.000	0.000	0.000
109	A	144	ILE	0	-0.024	0.007	17.648	0.002	0.002	0.000	0.000	0.000
110	A	145	LYS	1	0.896	0.950	20.305	0.178	0.178	0.000	0.000	0.000
111	A	146	THR	0	0.012	0.015	23.173	0.017	0.017	0.000	0.000	0.000
112	A	147	LEU	0	0.018	0.011	21.594	-0.009	-0.009	0.000	0.000	0.000
113	A	148	ASP	-1	-0.783	-0.865	24.383	-0.034	-0.034	0.000	0.000	0.000
114	A	149	LEU	0	0.007	-0.001	22.722	0.003	0.003	0.000	0.000	0.000
115	A	150	THR	0	0.048	0.036	26.509	0.011	0.011	0.000	0.000	0.000
116	A	151	SER	0	-0.025	-0.015	28.928	0.003	0.003	0.000	0.000	0.000
117	A	152	THR	0	-0.028	-0.032	25.240	0.005	0.005	0.000	0.000	0.000
118	A	153	GLN	0	-0.034	-0.034	27.012	0.018	0.018	0.000	0.000	0.000
119	A	154	ILE	0	0.018	0.039	25.492	0.009	0.009	0.000	0.000	0.000
120	A	155	THR	0	-0.053	-0.038	28.541	-0.003	-0.003	0.000	0.000	0.000
121	A	156	ASP	-1	-0.804	-0.896	27.562	0.030	0.030	0.000	0.000	0.000
122	A	157	VAL	0	0.033	0.007	26.909	0.001	0.001	0.000	0.000	0.000
123	A	158	THR	0	0.006	-0.009	25.850	-0.011	-0.011	0.000	0.000	0.000
124	A	159	PRO	0	-0.086	-0.053	21.629	-0.006	-0.006	0.000	0.000	0.000
125	A	160	LEU	0	0.013	0.003	22.348	-0.010	-0.010	0.000	0.000	0.000
126	A	161	ALA	0	-0.002	0.007	24.380	-0.012	-0.012	0.000	0.000	0.000
127	A	162	GLY	0	-0.002	0.002	22.777	-0.005	-0.005	0.000	0.000	0.000
128	A	163	LEU	0	-0.009	0.016	19.707	-0.017	-0.017	0.000	0.000	0.000
129	A	164	SER	0	0.040	0.013	22.921	-0.002	-0.002	0.000	0.000	0.000
130	A	165	ASN	0	-0.080	-0.046	21.643	0.012	0.012	0.000	0.000	0.000
131	A	166	LEU	0	-0.027	-0.009	23.785	-0.005	-0.005	0.000	0.000	0.000
132	A	167	GLN	0	-0.052	-0.019	25.956	0.003	0.003	0.000	0.000	0.000
133	A	168	VAL	0	0.010	0.014	27.732	0.009	0.009	0.000	0.000	0.000
134	A	169	LEU	0	-0.004	-0.006	26.525	-0.005	-0.005	0.000	0.000	0.000
135	A	170	TYR	0	-0.002	0.004	28.390	0.001	0.001	0.000	0.000	0.000
136	A	171	LEU	0	-0.004	-0.026	28.062	0.003	0.003	0.000	0.000	0.000
137	A	172	ASP	-1	-0.701	-0.751	30.860	-0.020	-0.020	0.000	0.000	0.000
138	A	173	LEU	0	-0.053	-0.026	32.541	0.003	0.003	0.000	0.000	0.000
139	A	174	ASN	0	-0.006	-0.006	29.736	0.011	0.011	0.000	0.000	0.000
140	A	175	GLN	0	0.001	0.008	33.124	-0.005	-0.005	0.000	0.000	0.000
141	A	176	ILE	0	0.027	0.005	30.388	0.005	0.005	0.000	0.000	0.000
142	A	177	THR	0	-0.001	-0.013	34.233	-0.003	-0.003	0.000	0.000	0.000
143	A	178	ASN	0	0.043	0.021	33.691	-0.005	-0.005	0.000	0.000	0.000
144	A	179	ILE	0	0.045	0.016	33.171	0.001	0.001	0.000	0.000	0.000
145	A	180	SER	0	0.030	0.004	33.660	-0.005	-0.005	0.000	0.000	0.000
146	A	181	PRO	0	-0.066	-0.026	28.718	-0.004	-0.004	0.000	0.000	0.000
147	A	182	LEU	0	0.028	0.005	29.250	-0.005	-0.005	0.000	0.000	0.000
148	A	183	ALA	0	0.021	0.029	31.144	-0.006	-0.006	0.000	0.000	0.000
149	A	184	GLY	0	-0.022	-0.004	30.497	-0.002	-0.002	0.000	0.000	0.000
150	A	185	LEU	0	-0.037	-0.012	26.821	-0.008	-0.008	0.000	0.000	0.000
151	A	186	THR	0	0.008	-0.011	29.901	-0.003	-0.003	0.000	0.000	0.000
152	A	187	ASN	0	-0.055	-0.033	27.840	0.003	0.003	0.000	0.000	0.000
153	A	188	LEU	0	0.008	0.028	29.327	-0.004	-0.004	0.000	0.000	0.000
154	A	189	GLN	0	-0.025	-0.025	31.606	-0.001	-0.001	0.000	0.000	0.000
155	A	190	TYR	0	0.005	0.002	32.330	0.006	0.006	0.000	0.000	0.000
156	A	191	LEU	0	0.008	0.007	31.968	-0.003	-0.003	0.000	0.000	0.000
157	A	192	SER	0	-0.184	-0.160	32.996	0.003	0.003	0.000	0.000	0.000
158	A	193	ILE	0	0.056	-0.003	33.195	0.000	0.000	0.000	0.000	0.000
159	A	194	GLY	0	0.060	0.065	35.391	0.004	0.004	0.000	0.000	0.000
160	A	195	ASN	0	-0.008	-0.018	36.831	0.003	0.003	0.000	0.000	0.000
161	A	196	ALA	0	0.031	0.031	35.725	0.003	0.003	0.000	0.000	0.000
162	A	197	GLN	0	-0.061	-0.033	37.474	0.001	0.001	0.000	0.000	0.000
163	A	198	VAL	0	0.026	0.021	36.701	0.002	0.002	0.000	0.000	0.000
164	A	199	SER	0	0.045	0.015	39.380	-0.001	-0.001	0.000	0.000	0.000
165	A	200	ASP	-1	-0.814	-0.909	40.408	-0.006	-0.006	0.000	0.000	0.000
166	A	201	LEU	0	0.042	0.008	39.726	-0.001	-0.001	0.000	0.000	0.000
167	A	202	THR	0	-0.020	-0.025	40.418	-0.004	-0.004	0.000	0.000	0.000
168	A	203	PRO	0	-0.071	-0.028	35.460	-0.003	-0.003	0.000	0.000	0.000
169	A	204	LEU	0	0.009	-0.006	35.929	-0.004	-0.004	0.000	0.000	0.000
170	A	205	ALA	0	0.006	0.021	37.887	-0.003	-0.003	0.000	0.000	0.000
171	A	206	ASN	0	0.001	-0.004	36.989	-0.001	-0.001	0.000	0.000	0.000
172	A	207	LEU	0	0.001	0.015	33.563	-0.005	-0.005	0.000	0.000	0.000
173	A	208	SER	0	0.017	0.002	36.369	-0.001	-0.001	0.000	0.000	0.000
174	A	209	LYS	1	0.857	0.916	32.029	0.084	0.084	0.000	0.000	0.000
175	A	210	LEU	0	0.001	0.022	34.873	-0.003	-0.003	0.000	0.000	0.000
176	A	211	THR	0	-0.051	-0.029	37.058	0.002	0.002	0.000	0.000	0.000
177	A	212	THR	0	0.000	0.015	36.983	0.003	0.003	0.000	0.000	0.000
178	A	213	LEU	0	0.004	0.001	37.007	-0.002	-0.002	0.000	0.000	0.000
179	A	214	LYS	1	0.929	0.962	36.778	0.039	0.039	0.000	0.000	0.000
180	A	215	ALA	0	0.023	-0.002	37.885	0.000	0.000	0.000	0.000	0.000
181	A	216	ASP	-1	-0.829	-0.897	40.225	-0.016	-0.016	0.000	0.000	0.000
182	A	217	ASP	-1	-0.894	-0.941	41.226	-0.005	-0.005	0.000	0.000	0.000
183	A	218	ASN	0	-0.049	-0.024	38.788	0.004	0.004	0.000	0.000	0.000
184	A	219	LYS	1	0.845	0.900	42.341	-0.008	-0.008	0.000	0.000	0.000
185	A	220	ILE	0	0.026	0.030	41.350	0.001	0.001	0.000	0.000	0.000
186	A	221	SER	0	0.024	-0.003	45.089	0.000	0.000	0.000	0.000	0.000
187	A	222	ASP	-1	-0.856	-0.901	47.150	-0.009	-0.009	0.000	0.000	0.000
188	A	223	ILE	0	0.020	-0.002	45.539	0.000	0.000	0.000	0.000	0.000
189	A	224	SER	0	-0.015	-0.040	46.885	-0.002	-0.002	0.000	0.000	0.000
190	A	225	PRO	0	-0.021	-0.010	42.788	-0.002	-0.002	0.000	0.000	0.000
191	A	226	LEU	0	0.011	0.004	42.061	-0.003	-0.003	0.000	0.000	0.000
192	A	227	ALA	0	0.007	0.024	44.503	-0.002	-0.002	0.000	0.000	0.000
193	A	228	SER	0	-0.096	-0.044	43.384	-0.002	-0.002	0.000	0.000	0.000
194	A	229	LEU	0	-0.015	-0.006	39.661	-0.003	-0.003	0.000	0.000	0.000
195	A	230	PRO	0	-0.024	-0.016	42.109	0.000	0.000	0.000	0.000	0.000
196	A	231	ASN	0	-0.083	-0.061	40.329	0.000	0.000	0.000	0.000	0.000
197	A	232	LEU	0	0.000	0.018	40.557	-0.002	-0.002	0.000	0.000	0.000
198	A	233	ILE	0	0.017	0.007	41.003	0.001	0.001	0.000	0.000	0.000
199	A	234	GLU	-1	-0.884	-0.920	41.383	-0.037	-0.037	0.000	0.000	0.000
200	A	235	VAL	0	0.010	0.004	41.707	-0.001	-0.001	0.000	0.000	0.000
201	A	236	HIS	0	-0.127	-0.085	41.837	0.003	0.003	0.000	0.000	0.000
202	A	237	LEU	0	0.072	0.020	42.874	0.001	0.001	0.000	0.000	0.000
203	A	238	LYS	1	0.920	0.978	45.397	0.018	0.018	0.000	0.000	0.000
204	A	239	ASN	0	-0.047	-0.045	45.891	0.001	0.001	0.000	0.000	0.000
205	A	240	ASN	0	-0.015	0.008	43.861	0.003	0.003	0.000	0.000	0.000
206	A	241	GLN	0	-0.050	-0.031	47.383	0.002	0.002	0.000	0.000	0.000
207	A	242	ILE	0	-0.011	-0.002	46.732	0.000	0.000	0.000	0.000	0.000
208	A	243	SER	0	0.014	-0.001	50.850	0.000	0.000	0.000	0.000	0.000
209	A	244	ASP	-1	-0.794	-0.881	53.114	-0.011	-0.011	0.000	0.000	0.000
210	A	245	VAL	0	0.012	-0.002	51.558	-0.001	-0.001	0.000	0.000	0.000
211	A	246	SER	0	-0.043	-0.040	52.491	-0.002	-0.002	0.000	0.000	0.000
212	A	247	PRO	0	-0.043	-0.016	49.134	-0.002	-0.002	0.000	0.000	0.000
213	A	248	LEU	0	0.026	0.021	46.409	-0.002	-0.002	0.000	0.000	0.000
214	A	249	ALA	0	-0.043	-0.009	50.107	-0.001	-0.001	0.000	0.000	0.000
215	A	250	ASN	0	-0.061	-0.069	51.777	0.000	0.000	0.000	0.000	0.000
216	A	251	THR	0	0.031	0.041	46.298	0.000	0.000	0.000	0.000	0.000
217	A	252	SER	0	-0.020	-0.025	49.057	0.001	0.001	0.000	0.000	0.000
218	A	253	ASN	0	0.007	0.025	44.248	0.001	0.001	0.000	0.000	0.000
219	A	254	LEU	0	0.012	0.012	45.914	-0.001	-0.001	0.000	0.000	0.000
220	A	255	PHE	0	-0.037	-0.025	46.806	0.001	0.001	0.000	0.000	0.000
221	A	256	ILE	0	-0.022	0.005	44.616	0.002	0.002	0.000	0.000	0.000
222	A	257	VAL	0	0.043	0.016	46.311	-0.001	-0.001	0.000	0.000	0.000
223	A	258	THR	0	-0.040	-0.018	45.711	0.002	0.002	0.000	0.000	0.000
224	A	259	LEU	0	0.039	0.006	47.903	0.001	0.001	0.000	0.000	0.000
225	A	260	THR	0	0.015	0.008	50.521	0.001	0.001	0.000	0.000	0.000
226	A	261	ASN	0	-0.048	-0.030	50.466	0.001	0.001	0.000	0.000	0.000
227	A	262	GLN	0	0.034	0.040	48.903	0.002	0.002	0.000	0.000	0.000
228	A	263	THR	0	0.002	-0.010	51.334	0.001	0.001	0.000	0.000	0.000
229	A	264	ILE	0	-0.021	-0.013	52.087	0.001	0.001	0.000	0.000	0.000
230	A	265	THR	0	-0.023	-0.009	53.819	0.001	0.001	0.000	0.000	0.000
231	A	266	ASN	0	-0.026	-0.005	54.945	0.000	0.000	0.000	0.000	0.000
232	A	267	GLN	0	0.015	-0.009	53.957	0.002	0.002	0.000	0.000	0.000
233	A	268	PRO	0	-0.007	-0.003	57.855	-0.001	-0.001	0.000	0.000	0.000
234	A	269	VAL	0	0.023	0.034	61.121	0.000	0.000	0.000	0.000	0.000
235	A	270	PHE	0	-0.037	-0.022	64.599	0.001	0.001	0.000	0.000	0.000
236	A	271	TYR	0	0.035	0.028	67.904	-0.001	-0.001	0.000	0.000	0.000
237	A	272	ASN	0	-0.025	-0.030	69.964	0.000	0.000	0.000	0.000	0.000
238	A	273	ASN	0	-0.052	-0.030	73.480	-0.001	-0.001	0.000	0.000	0.000
239	A	274	ASN	0	0.024	0.013	75.543	0.000	0.000	0.000	0.000	0.000
240	A	275	LEU	0	0.006	0.024	68.094	0.000	0.000	0.000	0.000	0.000
241	A	276	VAL	0	0.022	-0.002	70.199	-0.001	-0.001	0.000	0.000	0.000
242	A	277	VAL	0	-0.026	-0.010	64.284	0.000	0.000	0.000	0.000	0.000
243	A	278	PRO	0	0.002	0.007	63.630	-0.001	-0.001	0.000	0.000	0.000
244	A	279	ASN	0	0.011	0.004	62.213	0.001	0.001	0.000	0.000	0.000
245	A	280	VAL	0	-0.031	-0.040	57.667	-0.001	-0.001	0.000	0.000	0.000
246	A	281	VAL	0	-0.005	0.015	57.465	-0.001	-0.001	0.000	0.000	0.000
247	A	282	LYS	1	0.880	0.969	57.235	0.007	0.007	0.000	0.000	0.000
248	A	283	GLY	0	0.069	0.028	56.770	0.000	0.000	0.000	0.000	0.000
249	A	284	PRO	0	0.019	0.007	55.651	0.000	0.000	0.000	0.000	0.000
250	A	285	SER	0	-0.024	-0.021	56.680	0.000	0.000	0.000	0.000	0.000
251	A	286	GLY	0	0.074	0.037	58.409	0.000	0.000	0.000	0.000	0.000
252	A	287	ALA	0	-0.060	-0.016	59.270	0.001	0.001	0.000	0.000	0.000
253	A	288	PRO	0	-0.009	-0.034	61.443	0.000	0.000	0.000	0.000	0.000
254	A	289	ILE	0	-0.040	-0.011	59.458	-0.001	-0.001	0.000	0.000	0.000
255	A	290	ALA	0	-0.016	0.003	62.686	0.001	0.001	0.000	0.000	0.000
256	A	291	PRO	0	0.014	-0.002	64.102	0.000	0.000	0.000	0.000	0.000
257	A	292	ALA	0	-0.066	-0.016	63.956	0.000	0.000	0.000	0.000	0.000
258	A	293	THR	0	-0.075	-0.046	64.671	0.000	0.000	0.000	0.000	0.000
259	A	294	ILE	0	0.019	-0.003	65.829	0.000	0.000	0.000	0.000	0.000
260	A	295	SER	0	-0.056	-0.055	66.237	0.000	0.000	0.000	0.000	0.000
261	A	296	ASP	-1	-0.803	-0.888	68.245	0.003	0.003	0.000	0.000	0.000
262	A	297	ASN	0	-0.041	-0.014	71.341	0.000	0.000	0.000	0.000	0.000
263	A	298	GLY	0	0.010	0.014	71.151	0.000	0.000	0.000	0.000	0.000
264	A	299	THR	0	-0.062	-0.031	72.150	-0.001	-0.001	0.000	0.000	0.000
265	A	300	TYR	0	0.062	0.007	66.541	0.000	0.000	0.000	0.000	0.000
266	A	301	ALA	0	-0.001	0.004	71.090	0.000	0.000	0.000	0.000	0.000
267	A	302	SER	0	-0.012	0.031	67.822	0.000	0.000	0.000	0.000	0.000
268	A	303	PRO	0	-0.018	-0.016	66.048	0.000	0.000	0.000	0.000	0.000
269	A	304	ASN	0	0.009	-0.025	66.387	0.000	0.000	0.000	0.000	0.000
270	A	305	LEU	0	0.043	0.024	65.213	0.000	0.000	0.000	0.000	0.000
271	A	306	THR	0	-0.035	-0.014	68.994	0.000	0.000	0.000	0.000	0.000
272	A	307	TRP	0	0.023	0.006	65.750	0.000	0.000	0.000	0.000	0.000
273	A	308	ASN	0	-0.019	-0.013	72.719	0.000	0.000	0.000	0.000	0.000
274	A	309	LEU	0	0.031	0.031	70.444	0.000	0.000	0.000	0.000	0.000
275	A	310	THR	0	-0.017	-0.017	75.101	0.000	0.000	0.000	0.000	0.000
276	A	311	SER	0	-0.016	-0.012	74.802	0.000	0.000	0.000	0.000	0.000
277	A	312	PHE	0	0.037	0.027	66.414	-0.001	-0.001	0.000	0.000	0.000
278	A	313	ILE	0	0.011	0.004	67.152	0.000	0.000	0.000	0.000	0.000
279	A	314	ASN	0	0.015	-0.001	63.128	0.000	0.000	0.000	0.000	0.000
280	A	315	ASN	0	-0.074	-0.046	61.287	0.000	0.000	0.000	0.000	0.000
281	A	316	VAL	0	0.061	0.067	64.470	0.000	0.000	0.000	0.000	0.000
282	A	317	SER	0	0.005	-0.009	61.864	0.000	0.000	0.000	0.000	0.000
283	A	318	TYR	0	0.029	0.004	61.727	0.000	0.000	0.000	0.000	0.000
284	A	319	THR	0	0.041	0.052	60.832	0.000	0.000	0.000	0.000	0.000
285	A	320	PHE	0	0.053	0.028	55.708	0.000	0.000	0.000	0.000	0.000
286	A	321	ASN	0	-0.001	-0.033	59.270	-0.001	-0.001	0.000	0.000	0.000
287	A	322	GLN	0	0.006	0.021	59.344	0.001	0.001	0.000	0.000	0.000
288	A	323	SER	0	-0.002	0.011	58.703	0.000	0.000	0.000	0.000	0.000
289	A	324	VAL	0	-0.024	-0.020	55.546	0.001	0.001	0.000	0.000	0.000
290	A	325	THR	0	0.014	-0.014	56.756	-0.001	-0.001	0.000	0.000	0.000
291	A	326	PHE	0	0.021	0.009	52.737	0.001	0.001	0.000	0.000	0.000
292	A	327	LYS	1	0.923	0.973	52.676	0.025	0.025	0.000	0.000	0.000
293	A	328	ASN	0	-0.046	-0.022	50.352	0.000	0.000	0.000	0.000	0.000
294	A	329	THR	0	0.015	-0.002	52.128	0.001	0.001	0.000	0.000	0.000
295	A	330	THR	0	-0.062	-0.009	54.844	0.001	0.001	0.000	0.000	0.000
296	A	331	VAL	0	0.037	0.021	51.628	-0.001	-0.001	0.000	0.000	0.000
297	A	332	PRO	0	-0.026	-0.011	53.730	0.001	0.001	0.000	0.000	0.000
298	A	333	PHE	0	-0.014	0.011	53.359	-0.001	-0.001	0.000	0.000	0.000
299	A	334	SER	0	-0.002	-0.020	54.762	0.001	0.001	0.000	0.000	0.000
300	A	335	GLY	0	0.047	0.017	54.648	0.000	0.000	0.000	0.000	0.000
301	A	336	THR	0	-0.014	-0.001	56.075	0.000	0.000	0.000	0.000	0.000
302	A	337	VAL	0	-0.003	0.014	56.675	0.000	0.000	0.000	0.000	0.000
303	A	338	THR	0	-0.009	-0.023	58.036	0.000	0.000	0.000	0.000	0.000
304	A	339	GLN	0	-0.042	-0.042	59.095	-0.001	-0.001	0.000	0.000	0.000
305	A	340	PRO	0	-0.003	-0.007	58.496	0.000	0.000	0.000	0.000	0.000
306	A	341	LEU	0	-0.006	0.004	61.742	-0.001	-0.001	0.000	0.000	0.000
307	A	342	THR	0	-0.024	-0.012	63.540	0.001	0.001	0.000	0.000	0.000
308	A	343	GLU	-1	-0.940	-0.966	65.764	0.009	0.009	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:GLY)