FMO DATABASE

FMODB ID: GNM81

Calculation Name: 1RI5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RI5

Chain ID: A

ChEMBL ID:

UniProt ID: Q8SR66

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3553361.112667
FMO2-HF: Nuclear repulsion	3449654.418099
FMO2-HF: Total energy	-103706.694567
FMO2-MP2: Total energy	-104006.166651

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:41:SER)

Summations of interaction energy for fragment #1(A:41:SER)

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.
3.729	7.596	0.189	-1.701	-2.355	-0.001

Interaction energy analysis for fragmet #1(A:41:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.015

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	43	THR	0	0.087	0.058	3.022	-4.519	-1.774	0.008	-1.342	-1.410	0.000
4	A	44	ILE	0	-0.062	-0.017	2.832	-0.835	0.072	0.183	-0.328	-0.762	-0.001
5	A	45	ASN	0	0.014	-0.017	4.474	0.212	0.363	-0.001	-0.022	-0.129	0.000
6	A	46	ILE	0	0.079	0.047	7.446	0.134	0.134	0.000	0.000	0.000	0.000
7	A	47	ARG	1	0.941	0.982	5.932	1.704	1.704	0.000	0.000	0.000	0.000
8	A	48	ASN	0	-0.034	-0.030	7.701	0.142	0.142	0.000	0.000	0.000	0.000
9	A	49	ALA	0	0.068	0.044	10.057	0.124	0.124	0.000	0.000	0.000	0.000
10	A	50	ASN	0	0.080	0.027	11.586	0.079	0.079	0.000	0.000	0.000	0.000
11	A	51	ASN	0	-0.100	-0.059	10.451	0.125	0.125	0.000	0.000	0.000	0.000
12	A	52	PHE	0	0.027	0.014	13.625	0.048	0.048	0.000	0.000	0.000	0.000
13	A	53	ILE	0	0.056	0.035	15.872	0.043	0.043	0.000	0.000	0.000	0.000
14	A	54	LYS	1	0.861	0.935	15.033	0.394	0.394	0.000	0.000	0.000	0.000
15	A	55	ALA	0	-0.070	-0.039	17.753	0.025	0.025	0.000	0.000	0.000	0.000
16	A	56	CYS	0	-0.024	-0.012	19.443	0.026	0.026	0.000	0.000	0.000	0.000
17	A	57	LEU	0	0.029	0.025	21.386	0.021	0.021	0.000	0.000	0.000	0.000
18	A	58	ILE	0	-0.009	-0.010	20.352	0.015	0.015	0.000	0.000	0.000	0.000
19	A	59	ARG	1	0.824	0.924	23.582	0.250	0.250	0.000	0.000	0.000	0.000
20	A	60	LEU	0	-0.019	-0.001	25.222	0.012	0.012	0.000	0.000	0.000	0.000
21	A	61	TYR	0	-0.015	0.005	27.113	0.017	0.017	0.000	0.000	0.000	0.000
22	A	62	THR	0	-0.084	-0.052	26.712	0.002	0.002	0.000	0.000	0.000	0.000
23	A	63	LYS	1	0.862	0.910	29.328	0.114	0.114	0.000	0.000	0.000	0.000
24	A	64	ARG	1	0.980	0.971	31.769	0.147	0.147	0.000	0.000	0.000	0.000
25	A	65	GLY	0	-0.039	-0.016	32.626	0.008	0.008	0.000	0.000	0.000	0.000
26	A	66	ASP	-1	-0.755	-0.840	30.953	-0.124	-0.124	0.000	0.000	0.000	0.000
27	A	67	SER	0	-0.100	-0.080	31.456	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	68	VAL	0	0.001	-0.014	25.925	0.002	0.002	0.000	0.000	0.000	0.000
29	A	69	LEU	0	0.009	0.014	28.537	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	70	ASP	-1	-0.809	-0.888	21.659	-0.219	-0.219	0.000	0.000	0.000	0.000
31	A	71	LEU	0	0.008	-0.003	24.887	0.004	0.004	0.000	0.000	0.000	0.000
32	A	72	GLY	0	0.011	0.009	22.160	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	73	CYS	0	-0.050	-0.012	20.176	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	74	GLY	0	0.073	0.041	17.613	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	75	LYS	1	0.827	0.892	13.517	0.251	0.251	0.000	0.000	0.000	0.000
36	A	76	GLY	0	0.026	0.014	17.100	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	77	GLY	0	-0.023	-0.018	14.810	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	78	ASP	-1	-0.779	-0.884	15.628	-0.425	-0.425	0.000	0.000	0.000	0.000
39	A	79	LEU	0	0.026	0.022	18.179	0.018	0.018	0.000	0.000	0.000	0.000
40	A	80	LEU	0	-0.019	-0.022	17.590	0.010	0.010	0.000	0.000	0.000	0.000
41	A	81	LYS	1	0.789	0.878	14.320	0.503	0.503	0.000	0.000	0.000	0.000
42	A	82	TYR	0	0.091	0.029	20.147	0.017	0.017	0.000	0.000	0.000	0.000
43	A	83	GLU	-1	-0.802	-0.880	22.785	-0.205	-0.205	0.000	0.000	0.000	0.000
44	A	84	ARG	1	0.865	0.937	16.707	0.453	0.453	0.000	0.000	0.000	0.000
45	A	85	ALA	0	0.017	0.024	24.510	0.012	0.012	0.000	0.000	0.000	0.000
46	A	86	GLY	0	-0.031	0.002	26.441	0.016	0.016	0.000	0.000	0.000	0.000
47	A	87	ILE	0	-0.020	-0.006	26.316	0.014	0.014	0.000	0.000	0.000	0.000
48	A	88	GLY	0	0.017	0.012	29.567	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	89	GLU	-1	-0.893	-0.948	30.913	-0.106	-0.106	0.000	0.000	0.000	0.000
50	A	90	TYR	0	-0.043	-0.042	21.862	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	91	TYR	0	0.040	-0.001	28.043	0.004	0.004	0.000	0.000	0.000	0.000
52	A	92	GLY	0	0.002	0.017	24.794	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	93	VAL	0	0.002	-0.022	25.352	0.010	0.010	0.000	0.000	0.000	0.000
54	A	94	ASP	-1	-0.790	-0.907	21.082	-0.132	-0.132	0.000	0.000	0.000	0.000
55	A	95	ILE	0	0.049	0.031	23.750	0.004	0.004	0.000	0.000	0.000	0.000
56	A	96	ALA	0	-0.004	0.011	21.261	0.011	0.011	0.000	0.000	0.000	0.000
57	A	97	GLU	-1	-0.877	-0.963	22.743	-0.074	-0.074	0.000	0.000	0.000	0.000
58	A	98	VAL	0	-0.006	-0.009	19.041	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	99	SER	0	-0.002	0.001	18.752	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	100	ILE	0	0.029	0.014	19.695	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	101	ASN	0	-0.072	-0.032	20.354	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	102	ASP	-1	-0.794	-0.897	16.554	-0.225	-0.225	0.000	0.000	0.000	0.000
63	A	103	ALA	0	-0.022	0.004	19.115	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	104	ARG	1	0.928	0.962	20.452	0.109	0.109	0.000	0.000	0.000	0.000
65	A	105	VAL	0	0.006	0.004	20.032	0.000	0.000	0.000	0.000	0.000	0.000
66	A	106	ARG	1	0.960	0.997	14.834	0.488	0.488	0.000	0.000	0.000	0.000
67	A	107	ALA	0	0.029	-0.005	19.923	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	108	ARG	1	0.929	0.980	23.201	0.165	0.165	0.000	0.000	0.000	0.000
69	A	109	ASN	0	-0.032	-0.013	21.309	0.019	0.019	0.000	0.000	0.000	0.000
70	A	110	MET	0	-0.051	0.010	20.998	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	111	LYS	1	0.962	0.974	22.389	0.323	0.323	0.000	0.000	0.000	0.000
72	A	112	ARG	1	0.826	0.896	24.989	0.178	0.178	0.000	0.000	0.000	0.000
73	A	113	ARG	1	0.838	0.898	26.659	0.219	0.219	0.000	0.000	0.000	0.000
74	A	114	PHE	0	0.010	0.033	23.777	0.010	0.010	0.000	0.000	0.000	0.000
75	A	115	LYS	1	0.885	0.928	29.178	0.101	0.101	0.000	0.000	0.000	0.000
76	A	116	VAL	0	-0.025	-0.017	25.649	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	117	PHE	0	-0.017	0.002	28.562	0.009	0.009	0.000	0.000	0.000	0.000
78	A	118	PHE	0	0.032	0.005	22.963	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	119	ARG	1	0.885	0.945	27.718	0.079	0.079	0.000	0.000	0.000	0.000
80	A	120	ALA	0	0.024	0.016	27.079	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	121	GLN	0	0.016	0.008	27.978	0.008	0.008	0.000	0.000	0.000	0.000
82	A	122	ASP	-1	-0.767	-0.881	28.174	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	123	SER	0	-0.009	-0.010	28.114	0.001	0.001	0.000	0.000	0.000	0.000
84	A	124	TYR	0	-0.054	-0.047	23.863	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	125	GLY	0	0.100	0.045	30.323	0.003	0.003	0.000	0.000	0.000	0.000
86	A	126	ARG	1	0.894	0.952	32.603	0.032	0.032	0.000	0.000	0.000	0.000
87	A	127	HIS	0	0.041	0.036	34.202	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	128	MET	0	-0.044	-0.016	30.777	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	129	ASP	-1	-0.895	-0.955	35.573	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	130	LEU	0	-0.103	-0.065	31.705	0.001	0.001	0.000	0.000	0.000	0.000
91	A	131	GLY	0	0.028	0.033	36.325	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	132	LYS	1	0.830	0.912	34.605	0.101	0.101	0.000	0.000	0.000	0.000
93	A	133	GLU	-1	-0.882	-0.947	36.726	-0.072	-0.072	0.000	0.000	0.000	0.000
94	A	134	PHE	0	-0.031	-0.031	31.876	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	135	ASP	-1	-0.818	-0.862	33.076	-0.101	-0.101	0.000	0.000	0.000	0.000
96	A	136	VAL	0	-0.001	0.001	27.869	0.001	0.001	0.000	0.000	0.000	0.000
97	A	137	ILE	0	-0.005	0.006	28.300	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	138	SER	0	-0.044	-0.024	22.720	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	139	SER	0	0.012	0.004	23.247	0.005	0.005	0.000	0.000	0.000	0.000
100	A	140	GLN	0	-0.014	-0.020	18.370	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	141	PHE	0	-0.029	-0.010	15.535	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	142	SER	0	0.055	0.017	18.671	0.011	0.011	0.000	0.000	0.000	0.000
103	A	143	PHE	0	0.073	0.030	21.386	0.015	0.015	0.000	0.000	0.000	0.000
104	A	144	HIS	0	-0.002	-0.005	19.720	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	145	TYR	0	-0.091	-0.074	19.231	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	146	ALA	0	-0.021	-0.016	25.360	0.006	0.006	0.000	0.000	0.000	0.000
107	A	147	PHE	0	-0.055	-0.038	27.910	0.002	0.002	0.000	0.000	0.000	0.000
108	A	148	SER	0	0.001	0.024	29.290	0.006	0.006	0.000	0.000	0.000	0.000
109	A	149	THR	0	0.019	-0.011	30.514	0.004	0.004	0.000	0.000	0.000	0.000
110	A	150	SER	0	-0.022	-0.027	34.292	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	151	GLU	-1	-0.820	-0.908	36.840	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	152	SER	0	-0.014	0.000	31.938	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	153	LEU	0	0.013	0.022	31.372	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	154	ASP	-1	-0.817	-0.899	33.674	-0.036	-0.036	0.000	0.000	0.000	0.000
115	A	155	ILE	0	-0.011	-0.010	34.774	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	156	ALA	0	-0.012	0.007	30.850	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	157	GLN	0	-0.073	-0.052	32.893	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	158	ARG	1	0.864	0.919	34.404	0.030	0.030	0.000	0.000	0.000	0.000
119	A	159	ASN	0	-0.032	-0.022	32.723	0.001	0.001	0.000	0.000	0.000	0.000
120	A	160	ILE	0	-0.019	0.001	29.670	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	161	ALA	0	0.034	0.019	33.443	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	162	ARG	1	0.868	0.936	36.825	0.051	0.051	0.000	0.000	0.000	0.000
123	A	163	HIS	0	0.006	0.019	34.027	0.000	0.000	0.000	0.000	0.000	0.000
124	A	164	LEU	0	-0.026	0.005	32.825	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	165	ARG	1	0.925	0.950	35.775	0.097	0.097	0.000	0.000	0.000	0.000
126	A	166	PRO	0	0.000	-0.009	37.955	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	167	GLY	0	0.038	0.032	38.862	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	168	GLY	0	-0.005	0.007	35.238	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	169	TYR	0	0.001	-0.019	30.745	0.006	0.006	0.000	0.000	0.000	0.000
130	A	170	PHE	0	0.008	-0.009	27.578	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	171	ILE	0	-0.014	0.008	24.051	0.003	0.003	0.000	0.000	0.000	0.000
132	A	172	MET	0	0.001	0.000	23.606	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	173	THR	0	-0.016	-0.027	19.442	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	174	VAL	0	-0.007	0.005	20.539	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	175	PRO	0	0.037	0.009	19.397	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	176	SER	0	-0.013	-0.018	21.348	0.005	0.005	0.000	0.000	0.000	0.000
137	A	177	ARG	1	0.876	0.936	24.197	0.001	0.001	0.000	0.000	0.000	0.000
138	A	178	ASP	-1	-0.845	-0.916	26.631	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	179	VAL	0	-0.017	-0.005	22.117	0.009	0.009	0.000	0.000	0.000	0.000
140	A	180	ILE	0	-0.025	-0.023	21.509	0.013	0.013	0.000	0.000	0.000	0.000
141	A	181	LEU	0	0.027	0.005	24.253	0.014	0.014	0.000	0.000	0.000	0.000
142	A	182	GLU	-1	-0.858	-0.921	27.133	0.029	0.029	0.000	0.000	0.000	0.000
143	A	183	ARG	1	0.803	0.891	18.102	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	184	TYR	0	0.022	-0.016	25.299	0.011	0.011	0.000	0.000	0.000	0.000
145	A	185	LYS	1	0.858	0.916	27.133	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	186	GLN	0	-0.038	-0.010	26.070	0.008	0.008	0.000	0.000	0.000	0.000
147	A	187	GLY	0	0.022	0.032	27.192	0.006	0.006	0.000	0.000	0.000	0.000
148	A	188	ARG	1	0.785	0.881	21.017	-0.063	-0.063	0.000	0.000	0.000	0.000
149	A	189	MET	0	0.006	0.015	21.711	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	190	SER	0	-0.043	-0.022	17.677	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	191	ASN	0	-0.023	-0.021	13.943	0.028	0.028	0.000	0.000	0.000	0.000
152	A	192	ASP	-1	-0.869	-0.919	11.833	0.652	0.652	0.000	0.000	0.000	0.000
153	A	193	PHE	0	-0.051	-0.026	7.264	0.165	0.165	0.000	0.000	0.000	0.000
154	A	194	TYR	0	-0.025	-0.020	10.963	-0.033	-0.033	0.000	0.000	0.000	0.000
155	A	195	LYS	1	0.894	0.926	13.667	-0.222	-0.222	0.000	0.000	0.000	0.000
156	A	196	ILE	0	-0.002	0.006	17.257	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	197	GLU	-1	-0.909	-0.943	20.296	0.198	0.198	0.000	0.000	0.000	0.000
158	A	198	LEU	0	0.019	0.003	23.608	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	199	GLU	-1	-0.856	-0.945	26.905	0.054	0.054	0.000	0.000	0.000	0.000
160	A	200	LYS	1	0.814	0.893	30.289	-0.067	-0.067	0.000	0.000	0.000	0.000
161	A	201	MET	0	0.031	0.009	33.079	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	202	GLU	-1	-0.869	-0.929	36.315	0.063	0.063	0.000	0.000	0.000	0.000
163	A	203	ASP	-1	-0.887	-0.937	39.910	0.036	0.036	0.000	0.000	0.000	0.000
164	A	204	VAL	0	-0.012	0.006	35.105	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	205	PRO	0	-0.035	-0.019	36.312	0.003	0.003	0.000	0.000	0.000	0.000
166	A	206	MET	0	0.019	0.013	31.494	0.001	0.001	0.000	0.000	0.000	0.000
167	A	207	GLU	-1	-0.877	-0.950	32.551	0.014	0.014	0.000	0.000	0.000	0.000
168	A	208	SER	0	-0.026	-0.005	34.858	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	209	VAL	0	-0.029	0.010	29.528	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	210	ARG	1	0.872	0.920	30.714	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	211	GLU	-1	-0.896	-0.936	26.920	0.036	0.036	0.000	0.000	0.000	0.000
172	A	212	TYR	0	-0.011	-0.004	20.429	0.002	0.002	0.000	0.000	0.000	0.000
173	A	213	ARG	1	0.925	0.962	21.595	-0.123	-0.123	0.000	0.000	0.000	0.000
174	A	214	PHE	0	0.029	0.010	13.985	0.016	0.016	0.000	0.000	0.000	0.000
175	A	215	THR	0	-0.025	-0.009	13.980	0.001	0.001	0.000	0.000	0.000	0.000
176	A	216	LEU	0	-0.032	-0.010	9.568	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	217	LEU	0	0.028	0.018	6.820	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	218	ASP	-1	-0.948	-0.985	4.601	3.865	3.929	-0.001	-0.009	-0.054	0.000
179	A	219	SER	0	-0.055	-0.031	7.559	-0.376	-0.376	0.000	0.000	0.000	0.000
180	A	220	VAL	0	0.013	0.015	10.240	0.046	0.046	0.000	0.000	0.000	0.000
181	A	221	ASN	0	-0.009	-0.022	12.792	0.038	0.038	0.000	0.000	0.000	0.000
182	A	222	ASN	0	0.014	0.015	16.009	-0.042	-0.042	0.000	0.000	0.000	0.000
183	A	223	CYS	0	-0.018	-0.003	17.842	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	224	ILE	0	0.017	0.012	19.588	0.001	0.001	0.000	0.000	0.000	0.000
185	A	225	GLU	-1	-0.796	-0.857	19.369	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	226	TYR	0	0.024	0.009	23.013	0.009	0.009	0.000	0.000	0.000	0.000
187	A	227	PHE	0	-0.012	-0.024	25.424	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	228	VAL	0	0.000	0.001	25.428	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	229	ASP	-1	-0.882	-0.927	28.143	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	230	PHE	0	0.065	0.001	28.972	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	231	THR	0	0.049	0.020	31.948	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	232	ARG	1	0.971	0.992	35.012	0.013	0.013	0.000	0.000	0.000	0.000
193	A	233	MET	0	-0.026	0.015	29.032	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	234	VAL	0	0.004	-0.010	33.648	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	235	ASP	-1	-0.823	-0.893	35.641	-0.030	-0.030	0.000	0.000	0.000	0.000
196	A	236	GLY	0	-0.010	0.001	37.525	0.000	0.000	0.000	0.000	0.000	0.000
197	A	237	PHE	0	0.005	-0.015	31.308	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	238	LYS	1	0.956	1.000	37.165	0.046	0.046	0.000	0.000	0.000	0.000
199	A	239	ARG	1	0.779	0.865	40.063	0.028	0.028	0.000	0.000	0.000	0.000
200	A	240	LEU	0	-0.037	-0.012	37.656	0.001	0.001	0.000	0.000	0.000	0.000
201	A	241	GLY	0	-0.001	0.012	40.457	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	242	LEU	0	-0.043	-0.014	34.010	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	243	SER	0	-0.020	-0.013	37.512	0.005	0.005	0.000	0.000	0.000	0.000
204	A	244	LEU	0	-0.010	-0.009	31.308	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	245	VAL	0	-0.076	-0.045	32.211	0.003	0.003	0.000	0.000	0.000	0.000
206	A	246	GLU	-1	-0.861	-0.930	27.969	-0.113	-0.113	0.000	0.000	0.000	0.000
207	A	247	ARG	1	0.767	0.837	27.856	0.052	0.052	0.000	0.000	0.000	0.000
208	A	248	LYS	1	0.913	0.990	25.378	0.128	0.128	0.000	0.000	0.000	0.000
209	A	249	GLY	0	0.081	0.054	23.400	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	250	PHE	0	-0.004	-0.016	15.839	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	251	ILE	0	0.012	0.014	17.449	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	252	ASP	-1	-0.817	-0.909	20.308	-0.109	-0.109	0.000	0.000	0.000	0.000
213	A	253	PHE	0	-0.023	-0.026	20.939	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	254	TYR	0	-0.028	-0.023	15.332	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	255	GLU	-1	-0.925	-0.973	20.035	-0.148	-0.148	0.000	0.000	0.000	0.000
216	A	256	ASP	-1	-0.875	-0.940	22.310	-0.123	-0.123	0.000	0.000	0.000	0.000
217	A	257	GLU	-1	-0.883	-0.939	22.237	-0.179	-0.179	0.000	0.000	0.000	0.000
218	A	258	GLY	0	0.024	0.020	21.189	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	259	ARG	1	0.867	0.929	21.837	0.134	0.134	0.000	0.000	0.000	0.000
220	A	260	ARG	1	0.792	0.903	24.982	0.153	0.153	0.000	0.000	0.000	0.000
221	A	261	ASN	0	-0.042	-0.018	22.491	0.001	0.001	0.000	0.000	0.000	0.000
222	A	262	PRO	0	0.091	0.052	21.653	-0.032	-0.032	0.000	0.000	0.000	0.000
223	A	263	GLU	-1	-0.824	-0.934	21.139	-0.287	-0.287	0.000	0.000	0.000	0.000
224	A	264	LEU	0	-0.103	-0.059	19.205	-0.038	-0.038	0.000	0.000	0.000	0.000
225	A	265	SER	0	0.074	0.040	17.243	-0.042	-0.042	0.000	0.000	0.000	0.000
226	A	266	LYS	1	0.996	1.012	16.224	0.324	0.324	0.000	0.000	0.000	0.000
227	A	267	LYS	1	0.813	0.920	16.877	0.285	0.285	0.000	0.000	0.000	0.000
228	A	268	MET	0	-0.051	-0.045	12.019	-0.032	-0.032	0.000	0.000	0.000	0.000
229	A	269	GLY	0	0.002	0.013	9.984	0.055	0.055	0.000	0.000	0.000	0.000
230	A	270	LEU	0	-0.058	-0.014	10.783	-0.071	-0.071	0.000	0.000	0.000	0.000
231	A	271	GLY	0	0.056	0.010	12.743	0.023	0.023	0.000	0.000	0.000	0.000
232	A	272	CYS	0	-0.036	-0.010	13.820	0.063	0.063	0.000	0.000	0.000	0.000
233	A	273	LEU	0	-0.007	0.013	11.868	-0.058	-0.058	0.000	0.000	0.000	0.000
234	A	274	THR	0	0.012	-0.020	12.310	0.090	0.090	0.000	0.000	0.000	0.000
235	A	275	ARG	1	0.997	0.992	14.852	-0.026	-0.026	0.000	0.000	0.000	0.000
236	A	276	GLU	-1	-0.852	-0.926	13.665	0.361	0.361	0.000	0.000	0.000	0.000
237	A	277	GLU	-1	-0.777	-0.857	9.180	-0.351	-0.351	0.000	0.000	0.000	0.000
238	A	278	SER	0	-0.034	-0.045	12.412	-0.054	-0.054	0.000	0.000	0.000	0.000
239	A	279	GLU	-1	-0.828	-0.888	15.653	0.120	0.120	0.000	0.000	0.000	0.000
240	A	280	VAL	0	0.010	0.025	11.398	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	281	VAL	0	0.007	-0.004	12.742	-0.021	-0.021	0.000	0.000	0.000	0.000
242	A	282	GLY	0	-0.019	-0.020	15.099	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	283	ILE	0	-0.018	0.008	16.062	0.017	0.017	0.000	0.000	0.000	0.000
244	A	284	TYR	0	-0.026	-0.007	14.501	0.001	0.001	0.000	0.000	0.000	0.000
245	A	285	GLU	-1	-0.771	-0.839	19.620	-0.066	-0.066	0.000	0.000	0.000	0.000
246	A	286	VAL	0	-0.038	-0.028	21.854	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	287	VAL	0	0.002	0.005	23.824	0.014	0.014	0.000	0.000	0.000	0.000
248	A	288	VAL	0	-0.026	-0.009	26.877	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	289	PHE	0	0.063	0.025	29.308	0.009	0.009	0.000	0.000	0.000	0.000
250	A	290	ARG	1	0.870	0.928	32.489	0.080	0.080	0.000	0.000	0.000	0.000
251	A	291	LYS	1	0.852	0.938	35.202	0.071	0.071	0.000	0.000	0.000	0.000
252	A	292	LEU	0	-0.015	-0.008	37.999	-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:41:SER)