FMO DATABASE

FMODB ID: K9Z83

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	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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2303011.251239
FMO2-HF: Nuclear repulsion	2216554.854931
FMO2-HF: Total energy	-86456.396308
FMO2-MP2: Total energy	-86708.177956

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.
-69.388	-66.634	0.363	-1.178	-1.941	0

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 : -0.939 / q_NPA : -0.978

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	H	3	GLN	0	-0.050	-0.023	2.679	-9.341	-7.006	0.350	-1.010	-1.676
4	H	4	LEU	0	-0.002	0.009	5.978	-1.367	-1.367	0.000	0.000	0.000
5	H	5	VAL	0	0.000	-0.006	8.382	-0.654	-0.654	0.000	0.000	0.000
6	H	6	GLN	0	0.015	-0.022	11.080	-0.354	-0.354	0.000	0.000	0.000
7	H	7	SER	0	0.020	0.031	14.871	0.131	0.131	0.000	0.000	0.000
8	H	8	GLY	0	0.012	0.003	17.441	-0.093	-0.093	0.000	0.000	0.000
9	H	9	ALA	0	-0.032	-0.015	19.522	-0.199	-0.199	0.000	0.000	0.000
10	H	10	GLU	-1	-0.886	-0.948	22.563	11.306	11.306	0.000	0.000	0.000
11	H	11	VAL	0	-0.056	-0.036	25.681	-0.188	-0.188	0.000	0.000	0.000
12	H	12	LYS	1	0.880	0.942	28.852	-9.883	-9.883	0.000	0.000	0.000
13	H	13	LYS	1	0.891	0.941	31.809	-8.214	-8.214	0.000	0.000	0.000
14	H	14	PRO	0	-0.043	-0.038	35.072	0.116	0.116	0.000	0.000	0.000
15	H	15	GLY	0	0.005	0.016	36.528	-0.194	-0.194	0.000	0.000	0.000
16	H	16	GLU	-1	-0.835	-0.891	33.018	9.066	9.066	0.000	0.000	0.000
17	H	17	SER	0	-0.011	0.003	31.695	0.123	0.123	0.000	0.000	0.000
18	H	18	LEU	0	-0.017	-0.015	25.347	0.027	0.027	0.000	0.000	0.000
19	H	19	LYS	1	0.869	0.937	23.197	-12.133	-12.133	0.000	0.000	0.000
20	H	20	ILE	0	0.024	0.036	20.891	0.154	0.154	0.000	0.000	0.000
21	H	21	SER	0	0.007	-0.020	17.624	0.213	0.213	0.000	0.000	0.000
22	H	22	CYS	0	-0.025	0.004	14.566	0.188	0.188	0.000	0.000	0.000
23	H	23	LYS	1	0.930	0.986	10.190	-23.498	-23.498	0.000	0.000	0.000
24	H	24	GLY	0	0.042	0.022	9.543	0.975	0.975	0.000	0.000	0.000
25	H	25	SER	0	-0.080	-0.048	5.661	-0.369	-0.369	0.000	0.000	0.000
26	H	26	GLY	0	0.113	0.049	3.495	1.360	1.536	0.014	-0.145	-0.046
27	H	27	TYR	0	-0.016	-0.010	4.165	2.180	2.423	-0.001	-0.023	-0.219
28	H	28	SER	0	0.024	0.018	7.510	-2.493	-2.493	0.000	0.000	0.000
29	H	29	PHE	0	0.070	0.024	11.212	-1.174	-1.174	0.000	0.000	0.000
30	H	30	THR	0	-0.007	-0.018	12.755	-0.832	-0.832	0.000	0.000	0.000
31	H	31	SER	0	-0.057	-0.021	13.972	-1.338	-1.338	0.000	0.000	0.000
32	H	32	TYR	0	-0.023	-0.011	11.343	0.941	0.941	0.000	0.000	0.000
33	H	33	TRP	0	-0.030	-0.013	15.458	-0.174	-0.174	0.000	0.000	0.000
34	H	34	ILE	0	-0.006	0.003	13.663	1.140	1.140	0.000	0.000	0.000
35	H	35	GLY	0	-0.026	-0.008	17.160	-1.067	-1.067	0.000	0.000	0.000
36	H	36	TRP	0	0.010	-0.006	18.254	0.737	0.737	0.000	0.000	0.000
37	H	37	VAL	0	-0.019	-0.019	20.338	-0.639	-0.639	0.000	0.000	0.000
38	H	38	ARG	1	0.843	0.888	21.936	-9.744	-9.744	0.000	0.000	0.000
39	H	39	GLN	0	0.014	0.010	23.106	0.311	0.311	0.000	0.000	0.000
40	H	40	MET	0	0.047	0.042	25.478	-0.146	-0.146	0.000	0.000	0.000
41	H	41	PRO	0	0.021	0.001	28.351	0.094	0.094	0.000	0.000	0.000
42	H	42	GLY	0	0.008	0.011	28.710	-0.329	-0.329	0.000	0.000	0.000
43	H	43	LYS	1	0.853	0.920	29.180	-9.086	-9.086	0.000	0.000	0.000
44	H	44	GLY	0	0.036	0.020	27.356	0.316	0.316	0.000	0.000	0.000
45	H	45	LEU	0	-0.004	-0.005	21.592	-0.016	-0.016	0.000	0.000	0.000
46	H	46	GLU	-1	-0.766	-0.846	25.435	9.649	9.649	0.000	0.000	0.000
47	H	47	TRP	0	0.017	0.004	22.760	0.149	0.149	0.000	0.000	0.000
48	H	48	MET	0	-0.036	0.002	24.476	-0.307	-0.307	0.000	0.000	0.000
49	H	49	GLY	0	0.066	0.011	24.206	-0.531	-0.531	0.000	0.000	0.000
50	H	50	ILE	0	-0.104	-0.041	20.126	0.547	0.547	0.000	0.000	0.000
51	H	51	ILE	0	0.014	0.009	20.010	-0.555	-0.555	0.000	0.000	0.000
52	H	52	TYR	0	0.055	0.044	18.259	1.317	1.317	0.000	0.000	0.000
53	H	52	PRO	0	0.010	-0.005	16.209	-0.691	-0.691	0.000	0.000	0.000
54	H	53	GLY	0	-0.007	0.002	19.178	-0.155	-0.155	0.000	0.000	0.000
55	H	54	ASP	-1	-0.868	-0.943	20.429	12.769	12.769	0.000	0.000	0.000
56	H	55	SER	0	-0.059	-0.019	22.707	-0.460	-0.460	0.000	0.000	0.000
57	H	56	ASP	-1	-0.753	-0.832	24.118	10.903	10.903	0.000	0.000	0.000
58	H	57	THR	0	-0.034	-0.037	24.458	0.677	0.677	0.000	0.000	0.000
59	H	58	ARG	1	0.798	0.884	25.905	-11.761	-11.761	0.000	0.000	0.000
60	H	59	TYR	0	0.054	0.022	26.619	0.438	0.438	0.000	0.000	0.000
61	H	60	SER	0	0.005	0.013	28.538	-0.389	-0.389	0.000	0.000	0.000
62	H	61	PRO	0	0.032	0.001	30.180	-0.052	-0.052	0.000	0.000	0.000
63	H	62	SER	0	-0.010	0.003	31.974	-0.226	-0.226	0.000	0.000	0.000
64	H	63	PHE	0	-0.006	-0.013	29.079	-0.050	-0.050	0.000	0.000	0.000
65	H	64	GLN	0	0.008	0.006	31.604	0.180	0.180	0.000	0.000	0.000
66	H	65	GLY	0	0.014	0.006	32.925	-0.277	-0.277	0.000	0.000	0.000
67	H	66	GLN	0	-0.078	-0.026	32.365	-0.239	-0.239	0.000	0.000	0.000
68	H	67	VAL	0	-0.058	-0.026	27.381	0.065	0.065	0.000	0.000	0.000
69	H	68	THR	0	-0.042	-0.021	27.862	-0.141	-0.141	0.000	0.000	0.000
70	H	69	ILE	0	0.006	0.005	22.647	0.293	0.293	0.000	0.000	0.000
71	H	70	SER	0	-0.013	-0.010	23.309	-0.234	-0.234	0.000	0.000	0.000
72	H	71	ALA	0	0.029	-0.005	18.998	0.584	0.584	0.000	0.000	0.000
73	H	72	ASP	-1	-0.831	-0.893	18.790	13.974	13.974	0.000	0.000	0.000
74	H	73	LYS	1	0.920	0.942	16.865	-13.528	-13.528	0.000	0.000	0.000
75	H	74	SER	0	-0.067	-0.034	16.039	0.972	0.972	0.000	0.000	0.000
76	H	75	ILE	0	0.012	0.003	15.437	0.858	0.858	0.000	0.000	0.000
77	H	76	SER	0	-0.072	-0.042	11.571	1.708	1.708	0.000	0.000	0.000
78	H	77	THR	0	-0.023	-0.006	12.942	1.215	1.215	0.000	0.000	0.000
79	H	78	ALA	0	0.026	0.027	15.607	-0.812	-0.812	0.000	0.000	0.000
80	H	79	TYR	0	-0.025	-0.047	18.043	0.220	0.220	0.000	0.000	0.000
81	H	80	LEU	0	0.016	0.028	21.105	-0.222	-0.222	0.000	0.000	0.000
82	H	81	GLN	0	0.027	0.009	23.812	0.313	0.313	0.000	0.000	0.000
83	H	82	TRP	0	0.081	0.039	25.336	-0.136	-0.136	0.000	0.000	0.000
84	H	82	SER	0	0.004	-0.011	30.495	0.065	0.065	0.000	0.000	0.000
85	H	82	SER	0	0.022	0.001	33.653	-0.222	-0.222	0.000	0.000	0.000
86	H	82	LEU	0	-0.009	0.016	29.639	-0.046	-0.046	0.000	0.000	0.000
87	H	83	LYS	1	0.879	0.927	33.826	-9.033	-9.033	0.000	0.000	0.000
88	H	84	ALA	0	0.062	0.020	33.908	0.228	0.228	0.000	0.000	0.000
89	H	85	SER	0	-0.024	-0.013	34.166	0.054	0.054	0.000	0.000	0.000
90	H	86	ASP	-1	-0.846	-0.918	30.438	9.270	9.270	0.000	0.000	0.000
91	H	87	THR	0	0.004	0.018	29.269	0.427	0.427	0.000	0.000	0.000
92	H	88	ALA	0	-0.045	-0.029	26.537	-0.172	-0.172	0.000	0.000	0.000
93	H	89	MET	0	-0.004	0.026	20.904	0.222	0.222	0.000	0.000	0.000
94	H	90	TYR	0	-0.020	-0.046	21.564	-0.175	-0.175	0.000	0.000	0.000
95	H	91	TYR	0	0.023	0.016	16.945	0.630	0.630	0.000	0.000	0.000
96	H	93	ALA	0	0.045	0.013	13.679	0.771	0.771	0.000	0.000	0.000
97	H	94	ARG	1	0.828	0.910	7.898	-30.908	-30.908	0.000	0.000	0.000
98	H	95	LEU	0	-0.036	-0.008	13.631	0.020	0.020	0.000	0.000	0.000
99	H	96	GLY	0	0.057	0.048	13.171	0.290	0.290	0.000	0.000	0.000
100	H	97	GLY	0	0.008	-0.004	13.691	-1.568	-1.568	0.000	0.000	0.000
101	H	98	ARG	1	0.882	0.954	14.820	-14.021	-14.021	0.000	0.000	0.000
102	H	99	TYR	0	0.013	-0.024	16.559	-1.135	-1.135	0.000	0.000	0.000
103	H	100	TYR	0	0.017	0.001	18.390	0.049	0.049	0.000	0.000	0.000
104	H	100	TYR	0	-0.012	0.001	22.509	-0.092	-0.092	0.000	0.000	0.000
105	H	100	ASP	-1	-0.817	-0.899	24.429	12.028	12.028	0.000	0.000	0.000
106	H	100	SER	0	0.025	0.017	25.908	-0.003	-0.003	0.000	0.000	0.000
107	H	100	SER	0	-0.124	-0.089	22.900	0.420	0.420	0.000	0.000	0.000
108	H	100	GLY	0	-0.015	0.006	21.193	0.774	0.774	0.000	0.000	0.000
109	H	100	TYR	0	-0.012	-0.008	16.227	0.111	0.111	0.000	0.000	0.000
110	H	100	TYR	0	-0.003	-0.011	18.442	0.759	0.759	0.000	0.000	0.000
111	H	100	TYR	0	0.004	0.003	13.599	-0.984	-0.984	0.000	0.000	0.000
112	H	100	PHE	0	-0.024	-0.016	15.349	0.685	0.685	0.000	0.000	0.000
113	H	101	ASP	-1	-0.765	-0.864	10.974	25.472	25.472	0.000	0.000	0.000
114	H	102	TYR	0	-0.003	0.006	5.321	1.718	1.718	0.000	0.000	0.000
115	H	103	TRP	0	0.003	-0.010	10.252	-1.931	-1.931	0.000	0.000	0.000
116	H	104	GLY	0	0.032	0.017	10.685	1.499	1.499	0.000	0.000	0.000
117	H	105	GLN	0	-0.036	-0.024	12.543	0.356	0.356	0.000	0.000	0.000
118	H	106	GLY	0	0.007	0.012	13.971	-0.903	-0.903	0.000	0.000	0.000
119	H	107	THR	0	-0.053	-0.032	17.418	0.338	0.338	0.000	0.000	0.000
120	H	108	LEU	0	0.004	-0.008	20.008	-0.354	-0.354	0.000	0.000	0.000
121	H	109	VAL	0	0.009	0.014	23.383	-0.081	-0.081	0.000	0.000	0.000
122	H	110	THR	0	-0.007	-0.006	26.265	-0.248	-0.248	0.000	0.000	0.000
123	H	111	VAL	0	-0.008	-0.002	29.579	-0.079	-0.079	0.000	0.000	0.000
124	H	112	SER	0	-0.003	-0.018	32.635	-0.275	-0.275	0.000	0.000	0.000
125	H	113	SER	0	0.059	0.019	35.905	0.067	0.067	0.000	0.000	0.000
126	H	114	ALA	0	-0.029	0.008	37.407	-0.172	-0.172	0.000	0.000	0.000
127	H	115	SER	0	0.005	-0.004	37.134	0.254	0.254	0.000	0.000	0.000
128	H	116	THR	0	-0.013	-0.005	34.808	0.000	0.000	0.000	0.000	0.000
129	H	117	LYS	1	0.820	0.897	37.046	-7.209	-7.209	0.000	0.000	0.000
130	H	118	GLY	0	0.080	0.051	38.888	0.149	0.149	0.000	0.000	0.000
131	H	119	PRO	0	-0.043	-0.006	39.249	-0.142	-0.142	0.000	0.000	0.000
132	H	120	SER	0	-0.019	0.002	42.044	-0.149	-0.149	0.000	0.000	0.000
133	H	121	VAL	0	0.020	-0.018	43.412	0.116	0.116	0.000	0.000	0.000
134	H	122	PHE	0	-0.004	0.003	46.073	-0.181	-0.181	0.000	0.000	0.000
135	H	123	PRO	0	-0.042	-0.013	47.832	0.105	0.105	0.000	0.000	0.000
136	H	124	LEU	0	-0.015	-0.003	45.849	-0.071	-0.071	0.000	0.000	0.000
137	H	125	ALA	0	0.006	0.004	49.882	0.050	0.050	0.000	0.000	0.000
138	H	126	PRO	0	0.056	0.059	52.419	-0.031	-0.031	0.000	0.000	0.000
139	H	127	SER	0	-0.004	-0.036	54.294	-0.083	-0.083	0.000	0.000	0.000
140	H	128	SER	0	-0.012	-0.046	57.977	0.011	0.011	0.000	0.000	0.000
141	H	129	LYS	1	0.915	0.950	60.362	-4.858	-4.858	0.000	0.000	0.000
142	H	130	SER	0	-0.035	0.012	57.541	-0.012	-0.012	0.000	0.000	0.000
143	H	131	THR	0	0.069	0.031	59.017	-0.013	-0.013	0.000	0.000	0.000
144	H	132	SER	0	0.025	0.005	59.017	0.070	0.070	0.000	0.000	0.000
145	H	133	GLY	0	-0.001	-0.002	58.456	-0.053	-0.053	0.000	0.000	0.000
146	H	134	GLY	0	0.025	0.024	56.035	0.040	0.040	0.000	0.000	0.000
147	H	135	THR	0	-0.032	-0.005	50.771	0.057	0.057	0.000	0.000	0.000
148	H	136	ALA	0	-0.029	-0.018	52.253	-0.070	-0.070	0.000	0.000	0.000
149	H	137	ALA	0	0.014	0.017	48.150	0.106	0.106	0.000	0.000	0.000
150	H	138	LEU	0	-0.023	-0.008	47.915	-0.135	-0.135	0.000	0.000	0.000
151	H	139	GLY	0	0.074	0.004	45.895	0.162	0.162	0.000	0.000	0.000
152	H	140	CYS	0	-0.086	-0.007	43.238	-0.063	-0.063	0.000	0.000	0.000
153	H	141	LEU	0	0.027	0.017	43.677	0.130	0.130	0.000	0.000	0.000
154	H	142	VAL	0	-0.018	-0.017	39.636	-0.123	-0.123	0.000	0.000	0.000
155	H	143	LYS	1	0.927	0.944	41.443	-6.447	-6.447	0.000	0.000	0.000
156	H	144	ASP	-1	-0.814	-0.890	41.826	6.747	6.747	0.000	0.000	0.000
157	H	145	TYR	0	0.049	0.038	34.863	-0.132	-0.132	0.000	0.000	0.000
158	H	146	PHE	0	0.033	0.023	33.510	0.115	0.115	0.000	0.000	0.000
159	H	147	PRO	0	0.035	0.023	31.163	-0.171	-0.171	0.000	0.000	0.000
160	H	148	GLU	-1	-0.841	-0.925	30.581	9.268	9.268	0.000	0.000	0.000
161	H	149	PRO	0	0.000	-0.005	28.632	0.135	0.135	0.000	0.000	0.000
162	H	150	VAL	0	-0.009	-0.024	31.556	-0.135	-0.135	0.000	0.000	0.000
163	H	151	THR	0	-0.033	-0.010	32.780	0.219	0.219	0.000	0.000	0.000
164	H	152	VAL	0	-0.020	-0.018	34.697	-0.215	-0.215	0.000	0.000	0.000
165	H	153	SER	0	-0.014	-0.004	37.136	0.201	0.201	0.000	0.000	0.000
166	H	154	TRP	0	0.003	0.005	39.418	-0.243	-0.243	0.000	0.000	0.000
167	H	155	ASN	0	0.020	-0.004	42.926	0.070	0.070	0.000	0.000	0.000
168	H	156	SER	0	-0.013	-0.017	42.079	-0.022	-0.022	0.000	0.000	0.000
169	H	157	GLY	0	0.008	0.011	40.050	0.085	0.085	0.000	0.000	0.000
170	H	158	ALA	0	-0.033	-0.004	40.822	0.065	0.065	0.000	0.000	0.000
171	H	159	LEU	0	-0.019	-0.003	43.029	-0.129	-0.129	0.000	0.000	0.000
172	H	160	THR	0	0.014	-0.005	38.918	0.062	0.062	0.000	0.000	0.000
173	H	161	SER	0	0.014	0.001	40.197	0.182	0.182	0.000	0.000	0.000
174	H	162	GLY	0	0.034	0.018	41.145	-0.137	-0.137	0.000	0.000	0.000
175	H	163	VAL	0	-0.023	-0.003	39.133	-0.129	-0.129	0.000	0.000	0.000
176	H	164	HIS	0	-0.009	0.004	35.395	0.370	0.370	0.000	0.000	0.000
177	H	165	THR	0	-0.005	-0.010	35.783	-0.306	-0.306	0.000	0.000	0.000
178	H	166	PHE	0	-0.025	-0.002	35.315	0.215	0.215	0.000	0.000	0.000
179	H	167	PRO	0	0.052	0.017	32.398	0.025	0.025	0.000	0.000	0.000
180	H	168	ALA	0	-0.017	0.000	33.756	-0.261	-0.261	0.000	0.000	0.000
181	H	169	VAL	0	-0.007	0.005	35.218	0.107	0.107	0.000	0.000	0.000
182	H	170	LEU	0	-0.010	-0.001	34.737	-0.036	-0.036	0.000	0.000	0.000
183	H	171	GLN	0	-0.006	0.001	37.570	-0.222	-0.222	0.000	0.000	0.000
184	H	172	SER	0	0.039	0.015	40.274	0.125	0.125	0.000	0.000	0.000
185	H	173	SER	0	-0.009	-0.002	42.248	0.050	0.050	0.000	0.000	0.000
186	H	174	GLY	0	-0.003	-0.007	38.322	0.039	0.039	0.000	0.000	0.000
187	H	175	LEU	0	-0.064	-0.025	37.464	0.182	0.182	0.000	0.000	0.000
188	H	176	TYR	0	-0.004	-0.012	31.601	-0.082	-0.082	0.000	0.000	0.000
189	H	177	SER	0	-0.025	-0.035	38.179	-0.178	-0.178	0.000	0.000	0.000
190	H	178	LEU	0	-0.001	0.017	35.577	0.110	0.110	0.000	0.000	0.000
191	H	179	SER	0	0.025	0.009	39.438	-0.270	-0.270	0.000	0.000	0.000
192	H	180	SER	0	-0.018	-0.008	39.472	0.147	0.147	0.000	0.000	0.000
193	H	181	VAL	0	0.000	-0.007	41.105	-0.201	-0.201	0.000	0.000	0.000
194	H	182	VAL	0	0.035	0.016	42.430	0.160	0.160	0.000	0.000	0.000
195	H	183	THR	0	-0.014	-0.003	44.811	-0.174	-0.174	0.000	0.000	0.000
196	H	184	VAL	0	0.009	0.009	47.282	0.067	0.067	0.000	0.000	0.000
197	H	185	PRO	0	0.051	0.030	49.969	-0.075	-0.075	0.000	0.000	0.000
198	H	186	SER	0	0.052	-0.007	53.228	0.004	0.004	0.000	0.000	0.000
199	H	187	SER	0	-0.037	-0.022	56.153	-0.018	-0.018	0.000	0.000	0.000
200	H	188	SER	0	-0.014	0.005	54.464	-0.043	-0.043	0.000	0.000	0.000
201	H	189	LEU	0	0.015	-0.006	53.766	0.026	0.026	0.000	0.000	0.000
202	H	190	GLY	0	-0.031	-0.007	56.632	0.004	0.004	0.000	0.000	0.000
203	H	191	THR	0	-0.051	-0.027	57.919	-0.045	-0.045	0.000	0.000	0.000
204	H	192	GLN	0	-0.009	0.008	52.674	0.088	0.088	0.000	0.000	0.000
205	H	193	THR	0	0.003	0.016	51.478	-0.048	-0.048	0.000	0.000	0.000
206	H	194	TYR	0	0.038	0.016	48.562	0.135	0.135	0.000	0.000	0.000
207	H	195	ILE	0	-0.003	-0.016	46.419	-0.082	-0.082	0.000	0.000	0.000
208	H	197	ASN	0	0.004	-0.017	40.723	-0.036	-0.036	0.000	0.000	0.000
209	H	198	VAL	0	0.012	0.001	39.336	0.197	0.197	0.000	0.000	0.000
210	H	199	ASN	0	0.004	-0.009	34.272	-0.149	-0.149	0.000	0.000	0.000
211	H	200	HIS	0	0.035	0.034	34.606	0.021	0.021	0.000	0.000	0.000
212	H	201	LYS	1	1.026	1.003	28.323	-10.052	-10.052	0.000	0.000	0.000
213	H	202	PRO	0	-0.021	-0.003	31.285	-0.061	-0.061	0.000	0.000	0.000
214	H	203	SER	0	-0.024	-0.042	33.494	-0.120	-0.120	0.000	0.000	0.000
215	H	204	ASN	0	-0.051	-0.021	35.491	-0.100	-0.100	0.000	0.000	0.000
216	H	205	THR	0	0.028	0.030	37.704	-0.269	-0.269	0.000	0.000	0.000
217	H	206	LYS	1	0.858	0.908	38.976	-6.916	-6.916	0.000	0.000	0.000
218	H	207	VAL	0	-0.011	-0.003	40.983	-0.174	-0.174	0.000	0.000	0.000
219	H	208	ASP	-1	-0.792	-0.868	43.410	7.003	7.003	0.000	0.000	0.000
220	H	209	LYS	1	0.934	0.969	45.894	-6.122	-6.122	0.000	0.000	0.000
221	H	210	ARG	1	0.843	0.896	48.102	-5.522	-5.522	0.000	0.000	0.000
222	H	211	VAL	0	-0.024	-0.018	48.372	-0.063	-0.063	0.000	0.000	0.000
223	H	212	GLU	-1	-0.845	-0.897	51.501	5.443	5.443	0.000	0.000	0.000
224	H	213	PRO	0	0.025	0.005	55.105	0.013	0.013	0.000	0.000	0.000
225	H	214	LYS	1	0.990	1.006	56.696	-5.454	-5.454	0.000	0.000	0.000
226	H	215	SER	0	0.029	0.043	59.368	-0.055	-0.055	0.000	0.000	0.000

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