FMO DATABASE

FMODB ID: 49K6N

Calculation Name: 4RIS-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RIS

Chain ID: H

ChEMBL ID:

UniProt ID: Q70966

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2304074.108735
FMO2-HF: Nuclear repulsion	2217617.458544
FMO2-HF: Total energy	-86456.650192
FMO2-MP2: Total energy	-86708.524426

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(H:1:GLU)

Summations of interaction energy for fragment #1(H:1:GLU)

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.
-74.564	-71.502	0.435	-1.298	-2.197	0.002

Interaction energy analysis for fragmet #1(H:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.919 / q_NPA : -0.966

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	H	3	GLN	0	-0.055	-0.028	2.616	-10.621	-8.414	0.402	-0.944	-1.665	0.000
4	H	4	LEU	0	-0.031	-0.014	5.984	-1.016	-1.016	0.000	0.000	0.000	0.000
5	H	5	VAL	0	0.006	0.002	8.713	-0.643	-0.643	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.003	-0.027	11.449	-0.205	-0.205	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.009	0.024	15.251	0.127	0.127	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.020	0.008	17.987	-0.007	-0.007	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.037	-0.016	19.626	-0.214	-0.214	0.000	0.000	0.000	0.000
10	H	10	GLU	-1	-0.859	-0.941	22.865	11.072	11.072	0.000	0.000	0.000	0.000
11	H	11	VAL	0	-0.065	-0.044	26.088	-0.192	-0.192	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.844	0.932	29.081	-9.954	-9.954	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.880	0.927	32.306	-8.174	-8.174	0.000	0.000	0.000	0.000
14	H	14	PRO	0	-0.049	-0.037	35.464	0.126	0.126	0.000	0.000	0.000	0.000
15	H	15	GLY	0	0.027	0.021	37.126	-0.200	-0.200	0.000	0.000	0.000	0.000
16	H	16	GLU	-1	-0.819	-0.885	33.157	9.123	9.123	0.000	0.000	0.000	0.000
17	H	17	SER	0	0.014	0.022	31.776	0.129	0.129	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.014	-0.010	25.528	0.044	0.044	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.853	0.922	22.994	-12.328	-12.328	0.000	0.000	0.000	0.000
20	H	20	ILE	0	0.029	0.047	21.220	0.223	0.223	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.006	-0.027	17.680	0.189	0.189	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.014	-0.004	14.760	0.086	0.086	0.000	0.000	0.000	0.000
23	H	23	LYS	1	0.879	0.953	10.350	-24.023	-24.023	0.000	0.000	0.000	0.000
24	H	24	GLY	0	0.035	0.015	9.574	0.790	0.790	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.059	-0.036	5.314	-0.634	-0.634	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.125	0.050	3.574	0.289	0.803	0.033	-0.312	-0.234	0.002
27	H	27	TYR	0	-0.014	-0.008	4.074	1.023	1.364	0.000	-0.042	-0.298	0.000
28	H	28	SER	0	0.026	0.020	7.296	-2.484	-2.484	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.065	0.015	10.943	-1.320	-1.320	0.000	0.000	0.000	0.000
30	H	30	THR	0	-0.019	-0.021	12.565	-0.866	-0.866	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.055	-0.019	13.638	-1.426	-1.426	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.023	-0.009	11.421	0.959	0.959	0.000	0.000	0.000	0.000
33	H	33	TRP	0	-0.007	-0.003	15.747	-0.147	-0.147	0.000	0.000	0.000	0.000
34	H	34	ILE	0	-0.023	-0.006	14.055	1.112	1.112	0.000	0.000	0.000	0.000
35	H	35	GLY	0	-0.012	-0.003	17.522	-1.100	-1.100	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.001	-0.008	18.654	0.748	0.748	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.008	-0.010	20.803	-0.618	-0.618	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.838	0.888	22.310	-9.741	-9.741	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.018	0.014	23.390	0.456	0.456	0.000	0.000	0.000	0.000
40	H	40	MET	0	0.077	0.071	25.830	-0.185	-0.185	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.011	-0.005	28.777	0.101	0.101	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.008	0.010	29.225	-0.304	-0.304	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.820	0.893	29.379	-9.137	-9.137	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.048	0.026	27.555	0.314	0.314	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.002	0.001	21.705	-0.016	-0.016	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.761	-0.854	25.674	9.694	9.694	0.000	0.000	0.000	0.000
47	H	47	TRP	0	0.016	0.009	23.358	0.092	0.092	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.028	-0.004	24.864	-0.343	-0.343	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.054	0.007	24.716	-0.505	-0.505	0.000	0.000	0.000	0.000
50	H	50	ILE	0	-0.086	-0.027	20.564	0.544	0.544	0.000	0.000	0.000	0.000
51	H	51	ILE	0	0.029	0.021	20.015	-0.616	-0.616	0.000	0.000	0.000	0.000
52	H	52	TYR	0	0.079	0.048	18.340	1.293	1.293	0.000	0.000	0.000	0.000
53	H	52	PRO	0	0.008	-0.004	16.072	-0.683	-0.683	0.000	0.000	0.000	0.000
54	H	53	GLY	0	0.008	0.014	18.901	0.019	0.019	0.000	0.000	0.000	0.000
55	H	54	ASP	-1	-0.893	-0.950	20.163	12.981	12.981	0.000	0.000	0.000	0.000
56	H	55	SER	0	-0.051	-0.019	22.621	-0.404	-0.404	0.000	0.000	0.000	0.000
57	H	56	ASP	-1	-0.742	-0.823	23.916	10.963	10.963	0.000	0.000	0.000	0.000
58	H	57	THR	0	-0.035	-0.040	24.444	0.713	0.713	0.000	0.000	0.000	0.000
59	H	58	ARG	1	0.747	0.845	26.276	-11.947	-11.947	0.000	0.000	0.000	0.000
60	H	59	TYR	0	0.051	0.027	26.901	0.489	0.489	0.000	0.000	0.000	0.000
61	H	60	SER	0	-0.023	0.003	28.597	-0.362	-0.362	0.000	0.000	0.000	0.000
62	H	61	PRO	0	0.032	-0.005	30.284	-0.096	-0.096	0.000	0.000	0.000	0.000
63	H	62	SER	0	-0.010	-0.004	32.263	-0.216	-0.216	0.000	0.000	0.000	0.000
64	H	63	PHE	0	0.003	-0.013	29.570	-0.033	-0.033	0.000	0.000	0.000	0.000
65	H	64	GLN	0	0.014	0.019	31.890	0.259	0.259	0.000	0.000	0.000	0.000
66	H	65	GLY	0	0.020	0.013	33.142	-0.297	-0.297	0.000	0.000	0.000	0.000
67	H	66	GLN	0	-0.077	-0.029	32.729	-0.217	-0.217	0.000	0.000	0.000	0.000
68	H	67	VAL	0	-0.049	-0.020	27.616	0.088	0.088	0.000	0.000	0.000	0.000
69	H	68	THR	0	-0.048	-0.025	27.664	-0.232	-0.232	0.000	0.000	0.000	0.000
70	H	69	ILE	0	0.028	0.024	22.561	0.285	0.285	0.000	0.000	0.000	0.000
71	H	70	SER	0	-0.012	-0.005	23.030	-0.339	-0.339	0.000	0.000	0.000	0.000
72	H	71	ALA	0	0.007	-0.012	18.767	0.593	0.593	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.817	-0.880	18.531	14.339	14.339	0.000	0.000	0.000	0.000
74	H	73	LYS	1	0.921	0.945	16.573	-13.808	-13.808	0.000	0.000	0.000	0.000
75	H	74	SER	0	-0.076	-0.044	15.836	0.965	0.965	0.000	0.000	0.000	0.000
76	H	75	ILE	0	0.034	0.021	15.359	0.913	0.913	0.000	0.000	0.000	0.000
77	H	76	SER	0	-0.036	-0.007	11.591	1.845	1.845	0.000	0.000	0.000	0.000
78	H	77	THR	0	-0.004	-0.007	12.551	1.554	1.554	0.000	0.000	0.000	0.000
79	H	78	ALA	0	0.015	0.015	15.195	-0.870	-0.870	0.000	0.000	0.000	0.000
80	H	79	TYR	0	-0.015	-0.037	17.804	0.290	0.290	0.000	0.000	0.000	0.000
81	H	80	LEU	0	0.002	0.013	20.778	-0.194	-0.194	0.000	0.000	0.000	0.000
82	H	81	GLN	0	0.024	0.015	23.817	0.315	0.315	0.000	0.000	0.000	0.000
83	H	82	TRP	0	0.060	0.021	25.687	-0.114	-0.114	0.000	0.000	0.000	0.000
84	H	82	SER	0	0.006	-0.007	30.636	0.061	0.061	0.000	0.000	0.000	0.000
85	H	82	SER	0	-0.009	-0.018	33.735	-0.203	-0.203	0.000	0.000	0.000	0.000
86	H	82	LEU	0	0.004	0.020	29.849	0.005	0.005	0.000	0.000	0.000	0.000
87	H	83	LYS	1	0.855	0.911	34.022	-9.153	-9.153	0.000	0.000	0.000	0.000
88	H	84	ALA	0	0.069	0.024	34.335	0.219	0.219	0.000	0.000	0.000	0.000
89	H	85	SER	0	-0.045	-0.033	34.428	0.068	0.068	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.808	-0.884	30.769	9.275	9.275	0.000	0.000	0.000	0.000
91	H	87	THR	0	-0.008	0.018	29.496	0.442	0.442	0.000	0.000	0.000	0.000
92	H	88	ALA	0	-0.036	-0.026	26.858	-0.189	-0.189	0.000	0.000	0.000	0.000
93	H	89	MET	0	0.010	0.042	21.002	0.269	0.269	0.000	0.000	0.000	0.000
94	H	90	TYR	0	-0.021	-0.047	22.003	-0.294	-0.294	0.000	0.000	0.000	0.000
95	H	91	TYR	0	0.023	-0.002	17.426	0.563	0.563	0.000	0.000	0.000	0.000
96	H	93	ALA	0	0.036	0.013	14.122	0.824	0.824	0.000	0.000	0.000	0.000
97	H	94	ARG	1	0.809	0.894	7.817	-31.990	-31.990	0.000	0.000	0.000	0.000
98	H	95	LEU	0	-0.008	0.007	13.976	-0.017	-0.017	0.000	0.000	0.000	0.000
99	H	96	GLY	0	0.053	0.044	13.247	0.264	0.264	0.000	0.000	0.000	0.000
100	H	97	GLY	0	0.018	0.001	13.788	-1.474	-1.474	0.000	0.000	0.000	0.000
101	H	98	ARG	1	0.824	0.929	15.273	-14.157	-14.157	0.000	0.000	0.000	0.000
102	H	99	TYR	0	0.034	-0.014	16.813	-1.287	-1.287	0.000	0.000	0.000	0.000
103	H	100	TYR	0	0.029	0.011	18.485	0.056	0.056	0.000	0.000	0.000	0.000
104	H	100	TYR	0	-0.004	0.000	22.328	-0.068	-0.068	0.000	0.000	0.000	0.000
105	H	100	ASP	-1	-0.802	-0.885	24.319	12.398	12.398	0.000	0.000	0.000	0.000
106	H	100	SER	0	0.016	0.013	25.777	0.028	0.028	0.000	0.000	0.000	0.000
107	H	100	SER	0	-0.082	-0.062	22.989	0.306	0.306	0.000	0.000	0.000	0.000
108	H	100	GLY	0	-0.019	-0.005	21.314	0.849	0.849	0.000	0.000	0.000	0.000
109	H	100	TYR	0	-0.028	-0.022	16.208	0.052	0.052	0.000	0.000	0.000	0.000
110	H	100	TYR	0	-0.017	-0.008	18.587	0.886	0.886	0.000	0.000	0.000	0.000
111	H	100	TYR	0	0.005	0.000	13.644	-1.036	-1.036	0.000	0.000	0.000	0.000
112	H	100	PHE	0	-0.020	-0.019	15.991	0.681	0.681	0.000	0.000	0.000	0.000
113	H	101	ASP	-1	-0.772	-0.857	11.130	26.054	26.054	0.000	0.000	0.000	0.000
114	H	102	TYR	0	0.007	0.013	5.198	0.777	0.777	0.000	0.000	0.000	0.000
115	H	103	TRP	0	-0.007	-0.023	10.585	-2.096	-2.096	0.000	0.000	0.000	0.000
116	H	104	GLY	0	0.023	0.018	10.861	1.539	1.539	0.000	0.000	0.000	0.000
117	H	105	GLN	0	-0.028	-0.016	12.582	0.284	0.284	0.000	0.000	0.000	0.000
118	H	106	GLY	0	0.000	0.005	14.006	-0.942	-0.942	0.000	0.000	0.000	0.000
119	H	107	THR	0	-0.065	-0.045	17.509	0.378	0.378	0.000	0.000	0.000	0.000
120	H	108	LEU	0	0.002	0.003	20.327	-0.336	-0.336	0.000	0.000	0.000	0.000
121	H	109	VAL	0	0.012	0.009	23.645	0.026	0.026	0.000	0.000	0.000	0.000
122	H	110	THR	0	-0.008	-0.011	26.634	-0.210	-0.210	0.000	0.000	0.000	0.000
123	H	111	VAL	0	-0.015	-0.002	29.988	-0.099	-0.099	0.000	0.000	0.000	0.000
124	H	112	SER	0	-0.003	-0.013	33.159	-0.287	-0.287	0.000	0.000	0.000	0.000
125	H	113	SER	0	0.044	0.011	36.409	0.056	0.056	0.000	0.000	0.000	0.000
126	H	114	ALA	0	-0.032	0.005	37.599	-0.143	-0.143	0.000	0.000	0.000	0.000
127	H	115	SER	0	0.021	0.004	37.471	0.225	0.225	0.000	0.000	0.000	0.000
128	H	116	THR	0	-0.022	-0.007	34.954	-0.048	-0.048	0.000	0.000	0.000	0.000
129	H	117	LYS	1	0.835	0.916	37.202	-7.215	-7.215	0.000	0.000	0.000	0.000
130	H	118	GLY	0	0.081	0.047	39.040	0.147	0.147	0.000	0.000	0.000	0.000
131	H	119	PRO	0	-0.059	-0.023	39.315	-0.128	-0.128	0.000	0.000	0.000	0.000
132	H	120	SER	0	-0.011	0.010	42.009	-0.174	-0.174	0.000	0.000	0.000	0.000
133	H	121	VAL	0	0.022	-0.014	43.712	0.130	0.130	0.000	0.000	0.000	0.000
134	H	122	PHE	0	0.009	0.012	46.305	-0.176	-0.176	0.000	0.000	0.000	0.000
135	H	123	PRO	0	-0.037	-0.016	48.022	0.104	0.104	0.000	0.000	0.000	0.000
136	H	124	LEU	0	-0.020	-0.007	45.944	-0.101	-0.101	0.000	0.000	0.000	0.000
137	H	125	ALA	0	-0.006	-0.008	49.984	0.040	0.040	0.000	0.000	0.000	0.000
138	H	126	PRO	0	0.069	0.060	52.426	-0.023	-0.023	0.000	0.000	0.000	0.000
139	H	127	SER	0	0.010	-0.009	54.318	-0.075	-0.075	0.000	0.000	0.000	0.000
140	H	128	SER	0	-0.035	-0.057	58.055	-0.014	-0.014	0.000	0.000	0.000	0.000
141	H	129	LYS	1	0.900	0.938	60.464	-4.881	-4.881	0.000	0.000	0.000	0.000
142	H	130	SER	0	-0.012	0.026	57.166	-0.012	-0.012	0.000	0.000	0.000	0.000
143	H	131	THR	0	0.050	0.020	58.808	-0.015	-0.015	0.000	0.000	0.000	0.000
144	H	132	SER	0	0.015	0.002	58.942	0.069	0.069	0.000	0.000	0.000	0.000
145	H	133	GLY	0	0.007	0.004	58.676	-0.073	-0.073	0.000	0.000	0.000	0.000
146	H	134	GLY	0	0.016	0.024	55.923	0.057	0.057	0.000	0.000	0.000	0.000
147	H	135	THR	0	-0.040	-0.019	51.009	0.026	0.026	0.000	0.000	0.000	0.000
148	H	136	ALA	0	-0.018	-0.006	52.583	-0.054	-0.054	0.000	0.000	0.000	0.000
149	H	137	ALA	0	0.017	0.017	47.890	0.092	0.092	0.000	0.000	0.000	0.000
150	H	138	LEU	0	-0.027	-0.012	47.908	-0.147	-0.147	0.000	0.000	0.000	0.000
151	H	139	GLY	0	0.067	0.007	45.883	0.161	0.161	0.000	0.000	0.000	0.000
152	H	140	CYS	0	-0.088	-0.003	43.355	-0.090	-0.090	0.000	0.000	0.000	0.000
153	H	141	LEU	0	0.040	0.037	43.527	0.168	0.168	0.000	0.000	0.000	0.000
154	H	142	VAL	0	-0.015	-0.006	39.903	-0.126	-0.126	0.000	0.000	0.000	0.000
155	H	143	LYS	1	0.882	0.912	41.675	-6.517	-6.517	0.000	0.000	0.000	0.000
156	H	144	ASP	-1	-0.793	-0.877	42.203	6.732	6.732	0.000	0.000	0.000	0.000
157	H	145	TYR	0	0.050	0.037	35.088	-0.137	-0.137	0.000	0.000	0.000	0.000
158	H	146	PHE	0	0.056	0.026	33.748	0.086	0.086	0.000	0.000	0.000	0.000
159	H	147	PRO	0	0.032	0.025	31.298	-0.164	-0.164	0.000	0.000	0.000	0.000
160	H	148	GLU	-1	-0.834	-0.907	30.654	9.255	9.255	0.000	0.000	0.000	0.000
161	H	149	PRO	0	-0.010	-0.007	28.728	0.140	0.140	0.000	0.000	0.000	0.000
162	H	150	VAL	0	0.006	-0.011	31.456	-0.173	-0.173	0.000	0.000	0.000	0.000
163	H	151	THR	0	-0.058	-0.031	32.563	0.250	0.250	0.000	0.000	0.000	0.000
164	H	152	VAL	0	-0.016	-0.014	34.874	-0.202	-0.202	0.000	0.000	0.000	0.000
165	H	153	SER	0	-0.012	0.003	37.380	0.195	0.195	0.000	0.000	0.000	0.000
166	H	154	TRP	0	0.014	0.001	39.603	-0.241	-0.241	0.000	0.000	0.000	0.000
167	H	155	ASN	0	0.030	-0.003	43.034	0.094	0.094	0.000	0.000	0.000	0.000
168	H	156	SER	0	-0.012	-0.007	42.474	-0.026	-0.026	0.000	0.000	0.000	0.000
169	H	157	GLY	0	0.013	0.018	40.309	0.103	0.103	0.000	0.000	0.000	0.000
170	H	158	ALA	0	-0.043	-0.013	41.141	0.059	0.059	0.000	0.000	0.000	0.000
171	H	159	LEU	0	-0.027	-0.012	43.204	-0.134	-0.134	0.000	0.000	0.000	0.000
172	H	160	THR	0	0.022	0.003	38.775	0.071	0.071	0.000	0.000	0.000	0.000
173	H	161	SER	0	0.037	0.006	40.412	0.153	0.153	0.000	0.000	0.000	0.000
174	H	162	GLY	0	0.037	0.021	41.473	-0.137	-0.137	0.000	0.000	0.000	0.000
175	H	163	VAL	0	-0.057	-0.017	38.967	-0.098	-0.098	0.000	0.000	0.000	0.000
176	H	164	HIS	0	-0.017	-0.006	35.759	0.344	0.344	0.000	0.000	0.000	0.000
177	H	165	THR	0	-0.011	-0.008	35.841	-0.304	-0.304	0.000	0.000	0.000	0.000
178	H	166	PHE	0	0.001	0.015	35.356	0.215	0.215	0.000	0.000	0.000	0.000
179	H	167	PRO	0	0.040	0.012	32.286	0.032	0.032	0.000	0.000	0.000	0.000
180	H	168	ALA	0	-0.018	-0.006	33.627	-0.256	-0.256	0.000	0.000	0.000	0.000
181	H	169	VAL	0	0.002	0.005	35.324	0.095	0.095	0.000	0.000	0.000	0.000
182	H	170	LEU	0	-0.020	-0.004	34.685	-0.110	-0.110	0.000	0.000	0.000	0.000
183	H	171	GLN	0	-0.014	-0.007	37.566	-0.232	-0.232	0.000	0.000	0.000	0.000
184	H	172	SER	0	0.028	0.003	40.522	0.122	0.122	0.000	0.000	0.000	0.000
185	H	173	SER	0	0.001	0.002	42.742	0.052	0.052	0.000	0.000	0.000	0.000
186	H	174	GLY	0	0.027	0.016	38.649	0.027	0.027	0.000	0.000	0.000	0.000
187	H	175	LEU	0	-0.052	-0.017	37.888	0.197	0.197	0.000	0.000	0.000	0.000
188	H	176	TYR	0	-0.025	-0.035	31.598	-0.104	-0.104	0.000	0.000	0.000	0.000
189	H	177	SER	0	-0.034	-0.033	38.396	-0.178	-0.178	0.000	0.000	0.000	0.000
190	H	178	LEU	0	0.005	0.021	35.749	0.125	0.125	0.000	0.000	0.000	0.000
191	H	179	SER	0	0.006	-0.017	39.496	-0.295	-0.295	0.000	0.000	0.000	0.000
192	H	180	SER	0	-0.007	0.002	39.519	0.137	0.137	0.000	0.000	0.000	0.000
193	H	181	VAL	0	-0.004	-0.010	41.141	-0.210	-0.210	0.000	0.000	0.000	0.000
194	H	182	VAL	0	0.040	0.025	42.389	0.167	0.167	0.000	0.000	0.000	0.000
195	H	183	THR	0	0.006	0.000	44.824	-0.157	-0.157	0.000	0.000	0.000	0.000
196	H	184	VAL	0	0.013	0.015	47.474	0.066	0.066	0.000	0.000	0.000	0.000
197	H	185	PRO	0	0.055	0.028	50.254	-0.072	-0.072	0.000	0.000	0.000	0.000
198	H	186	SER	0	0.047	0.005	53.615	0.011	0.011	0.000	0.000	0.000	0.000
199	H	187	SER	0	-0.009	-0.012	56.371	-0.032	-0.032	0.000	0.000	0.000	0.000
200	H	188	SER	0	-0.044	-0.024	54.142	-0.029	-0.029	0.000	0.000	0.000	0.000
201	H	189	LEU	0	-0.012	-0.008	53.851	0.012	0.012	0.000	0.000	0.000	0.000
202	H	190	GLY	0	-0.007	0.003	56.793	-0.007	-0.007	0.000	0.000	0.000	0.000
203	H	191	THR	0	-0.041	-0.022	58.114	-0.043	-0.043	0.000	0.000	0.000	0.000
204	H	192	GLN	0	-0.004	0.005	52.942	0.079	0.079	0.000	0.000	0.000	0.000
205	H	193	THR	0	-0.005	0.014	51.633	-0.059	-0.059	0.000	0.000	0.000	0.000
206	H	194	TYR	0	0.028	0.009	48.884	0.134	0.134	0.000	0.000	0.000	0.000
207	H	195	ILE	0	0.011	-0.009	46.556	-0.100	-0.100	0.000	0.000	0.000	0.000
208	H	197	ASN	0	0.010	-0.015	40.954	-0.060	-0.060	0.000	0.000	0.000	0.000
209	H	198	VAL	0	0.004	-0.005	39.671	0.169	0.169	0.000	0.000	0.000	0.000
210	H	199	ASN	0	0.008	-0.003	34.060	-0.148	-0.148	0.000	0.000	0.000	0.000
211	H	200	HIS	0	0.042	0.029	34.893	-0.021	-0.021	0.000	0.000	0.000	0.000
212	H	201	LYS	1	1.029	1.013	28.975	-9.865	-9.865	0.000	0.000	0.000	0.000
213	H	202	PRO	0	-0.022	-0.006	31.336	-0.022	-0.022	0.000	0.000	0.000	0.000
214	H	203	SER	0	0.000	-0.024	33.425	-0.113	-0.113	0.000	0.000	0.000	0.000
215	H	204	ASN	0	-0.053	-0.024	35.632	-0.048	-0.048	0.000	0.000	0.000	0.000
216	H	205	THR	0	0.018	0.021	37.524	-0.238	-0.238	0.000	0.000	0.000	0.000
217	H	206	LYS	1	0.812	0.888	38.926	-6.893	-6.893	0.000	0.000	0.000	0.000
218	H	207	VAL	0	0.000	0.000	40.875	-0.163	-0.163	0.000	0.000	0.000	0.000
219	H	208	ASP	-1	-0.769	-0.869	43.283	6.985	6.985	0.000	0.000	0.000	0.000
220	H	209	LYS	1	0.877	0.934	45.886	-6.072	-6.072	0.000	0.000	0.000	0.000
221	H	210	ARG	1	0.875	0.923	48.304	-5.505	-5.505	0.000	0.000	0.000	0.000
222	H	211	VAL	0	-0.033	-0.020	48.512	-0.063	-0.063	0.000	0.000	0.000	0.000
223	H	212	GLU	-1	-0.830	-0.900	51.705	5.461	5.461	0.000	0.000	0.000	0.000
224	H	213	PRO	0	0.013	0.000	55.154	0.014	0.014	0.000	0.000	0.000	0.000
225	H	214	LYS	1	0.990	1.009	56.846	-5.444	-5.444	0.000	0.000	0.000	0.000
226	H	215	SER	0	0.044	0.046	59.148	-0.034	-0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:1:GLU)