FMO DATABASE

FMODB ID: G64K1

Calculation Name: 5U3J-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5U3J

Chain ID: H

ChEMBL ID:

UniProt ID: V9QIE5

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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2397490.620656
FMO2-HF: Nuclear repulsion	2308626.600252
FMO2-HF: Total energy	-88864.020404
FMO2-MP2: Total energy	-89123.089361

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.
-65.238	-62.462	0.002	-1.038	-1.74	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 : -0.905 / q_NPA : -0.961

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	-0.016	3.873	-7.062	-5.051	0.002	-0.765	-1.248	0.002
4	H	4	LEU	0	0.040	0.009	5.545	-1.882	-1.882	0.000	0.000	0.000	0.000
5	H	5	VAL	0	0.008	-0.003	7.994	-0.075	-0.075	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.774	-0.883	10.617	18.797	18.797	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.037	-0.038	14.406	0.091	0.091	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.028	0.013	17.272	-0.247	-0.247	0.000	0.000	0.000	0.000
9	H	9	GLY	0	-0.013	0.007	20.365	-0.583	-0.583	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.015	-0.002	22.187	0.118	0.118	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.049	-0.014	25.320	-0.156	-0.156	0.000	0.000	0.000	0.000
12	H	12	VAL	0	0.021	0.014	29.049	-0.014	-0.014	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.845	0.922	31.294	-8.350	-8.350	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.025	-0.005	34.705	0.113	0.113	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.010	0.008	36.325	-0.162	-0.162	0.000	0.000	0.000	0.000
16	H	16	GLY	0	0.000	0.007	34.328	-0.011	-0.011	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.022	-0.022	31.224	-0.024	-0.024	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.012	-0.006	25.114	-0.058	-0.058	0.000	0.000	0.000	0.000
19	H	19	ARG	1	0.893	0.931	23.117	-11.374	-11.374	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.009	0.017	19.972	0.269	0.269	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.025	-0.020	17.779	-0.143	-0.143	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.008	0.004	12.883	0.491	0.491	0.000	0.000	0.000	0.000
23	H	23	ALA	0	0.027	0.042	10.664	-0.792	-0.792	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.025	0.003	8.982	0.985	0.985	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.009	-0.016	3.569	-1.307	-0.779	0.001	-0.205	-0.324	0.000
26	H	26	GLY	0	0.036	0.011	4.246	0.843	0.924	0.000	-0.054	-0.027	0.000
27	H	27	PHE	0	0.002	-0.002	4.986	-1.339	-1.183	-0.001	-0.014	-0.141	0.000
28	H	28	THR	0	0.028	0.011	8.638	-0.069	-0.069	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.069	0.048	11.600	-1.422	-1.422	0.000	0.000	0.000	0.000
30	H	30	SER	0	0.023	0.009	13.149	-0.877	-0.877	0.000	0.000	0.000	0.000
31	H	31	ASN	0	-0.035	-0.010	15.694	-1.876	-1.876	0.000	0.000	0.000	0.000
32	H	32	THR	0	0.028	0.013	13.953	-0.205	-0.205	0.000	0.000	0.000	0.000
33	H	33	TRP	0	-0.023	-0.006	16.577	-0.553	-0.553	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.019	0.022	13.348	1.156	1.156	0.000	0.000	0.000	0.000
35	H	35	SER	0	-0.009	-0.021	17.799	-1.121	-1.121	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.019	-0.011	17.654	0.827	0.827	0.000	0.000	0.000	0.000
37	H	37	VAL	0	0.035	0.015	19.384	-0.777	-0.777	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.736	0.828	20.372	-10.053	-10.053	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.001	-0.004	21.746	0.337	0.337	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.036	0.030	24.017	0.069	0.069	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.009	-0.008	26.813	0.125	0.125	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.014	0.001	27.363	-0.397	-0.397	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.877	0.948	27.555	-9.724	-9.724	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.061	0.034	26.175	0.367	0.367	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.004	0.000	20.335	-0.058	-0.058	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.823	-0.880	24.228	9.852	9.852	0.000	0.000	0.000	0.000
47	H	47	TRP	0	0.032	0.017	22.874	0.052	0.052	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.021	-0.013	23.684	-0.481	-0.481	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.046	-0.005	23.901	-0.569	-0.569	0.000	0.000	0.000	0.000
50	H	50	ARG	1	0.767	0.897	22.372	-10.909	-10.909	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.041	-0.024	20.640	-0.609	-0.609	0.000	0.000	0.000	0.000
52	H	52	SER	0	0.037	0.029	21.251	0.545	0.545	0.000	0.000	0.000	0.000
53	H	52	ARG	1	0.846	0.911	19.395	-13.464	-13.464	0.000	0.000	0.000	0.000
54	H	52	ASN	0	0.021	-0.019	20.604	-1.081	-1.081	0.000	0.000	0.000	0.000
55	H	52	LYS	1	0.866	0.930	22.751	-12.018	-12.018	0.000	0.000	0.000	0.000
56	H	53	ASP	-1	-0.806	-0.883	23.939	11.929	11.929	0.000	0.000	0.000	0.000
57	H	54	GLY	0	0.012	0.006	26.487	-0.338	-0.338	0.000	0.000	0.000	0.000
58	H	55	ALA	0	-0.027	-0.009	24.596	-0.229	-0.229	0.000	0.000	0.000	0.000
59	H	56	LYS	1	0.944	0.982	25.564	-9.601	-9.601	0.000	0.000	0.000	0.000
60	H	57	THR	0	0.034	0.020	25.275	0.312	0.312	0.000	0.000	0.000	0.000
61	H	58	GLU	-1	-0.867	-0.898	26.791	10.155	10.155	0.000	0.000	0.000	0.000
62	H	59	TYR	0	0.026	0.015	27.023	0.433	0.433	0.000	0.000	0.000	0.000
63	H	60	ALA	0	0.070	0.040	28.347	-0.381	-0.381	0.000	0.000	0.000	0.000
64	H	61	ALA	0	-0.012	-0.024	30.082	-0.122	-0.122	0.000	0.000	0.000	0.000
65	H	62	PRO	0	0.018	0.015	30.896	-0.172	-0.172	0.000	0.000	0.000	0.000
66	H	63	VAL	0	0.014	0.012	28.150	-0.083	-0.083	0.000	0.000	0.000	0.000
67	H	64	ARG	1	0.892	0.953	31.414	-8.946	-8.946	0.000	0.000	0.000	0.000
68	H	65	GLY	0	0.016	0.011	33.093	-0.236	-0.236	0.000	0.000	0.000	0.000
69	H	66	ARG	1	0.730	0.844	31.839	-9.217	-9.217	0.000	0.000	0.000	0.000
70	H	67	PHE	0	0.003	-0.005	26.847	0.137	0.137	0.000	0.000	0.000	0.000
71	H	68	THR	0	-0.040	-0.026	27.488	-0.308	-0.308	0.000	0.000	0.000	0.000
72	H	69	ILE	0	-0.004	0.014	21.998	0.231	0.231	0.000	0.000	0.000	0.000
73	H	70	SER	0	-0.003	-0.008	22.689	-0.255	-0.255	0.000	0.000	0.000	0.000
74	H	71	ARG	1	0.739	0.841	16.770	-14.923	-14.923	0.000	0.000	0.000	0.000
75	H	72	ASP	-1	-0.803	-0.907	18.126	13.621	13.621	0.000	0.000	0.000	0.000
76	H	73	ASP	-1	-0.745	-0.871	16.259	15.987	15.987	0.000	0.000	0.000	0.000
77	H	74	SER	0	-0.030	0.005	16.565	0.085	0.085	0.000	0.000	0.000	0.000
78	H	75	ARG	1	0.844	0.927	14.351	-16.121	-16.121	0.000	0.000	0.000	0.000
79	H	76	ASP	-1	-0.844	-0.917	11.117	21.624	21.624	0.000	0.000	0.000	0.000
80	H	77	THR	0	-0.033	-0.015	12.235	1.051	1.051	0.000	0.000	0.000	0.000
81	H	78	LEU	0	-0.015	0.001	14.927	-0.948	-0.948	0.000	0.000	0.000	0.000
82	H	79	TYR	0	-0.063	-0.062	17.314	0.324	0.324	0.000	0.000	0.000	0.000
83	H	80	LEU	0	0.019	0.006	20.478	-0.211	-0.211	0.000	0.000	0.000	0.000
84	H	81	GLN	0	0.014	0.027	23.233	0.110	0.110	0.000	0.000	0.000	0.000
85	H	82	MET	0	-0.021	0.001	25.530	-0.111	-0.111	0.000	0.000	0.000	0.000
86	H	82	THR	0	-0.008	-0.032	28.644	-0.186	-0.186	0.000	0.000	0.000	0.000
87	H	82	SER	0	0.048	0.020	32.464	-0.069	-0.069	0.000	0.000	0.000	0.000
88	H	82	LEU	0	-0.037	0.006	28.864	-0.021	-0.021	0.000	0.000	0.000	0.000
89	H	83	LYS	1	0.914	0.949	32.768	-8.511	-8.511	0.000	0.000	0.000	0.000
90	H	84	ILE	0	0.042	0.023	32.623	0.265	0.265	0.000	0.000	0.000	0.000
91	H	85	GLU	-1	-0.834	-0.928	32.346	8.559	8.559	0.000	0.000	0.000	0.000
92	H	86	ASP	-1	-0.765	-0.823	29.002	9.725	9.725	0.000	0.000	0.000	0.000
93	H	87	SER	0	-0.019	0.001	27.721	0.446	0.446	0.000	0.000	0.000	0.000
94	H	88	GLY	0	0.011	-0.007	25.463	-0.179	-0.179	0.000	0.000	0.000	0.000
95	H	89	ARG	1	0.795	0.910	15.662	-15.811	-15.811	0.000	0.000	0.000	0.000
96	H	90	TYR	0	-0.015	-0.034	20.239	-0.344	-0.344	0.000	0.000	0.000	0.000
97	H	91	PHE	0	-0.003	-0.010	15.196	0.406	0.406	0.000	0.000	0.000	0.000
98	H	92	CYS	0	-0.031	-0.013	13.767	-0.869	-0.869	0.000	0.000	0.000	0.000
99	H	93	THR	0	-0.038	-0.031	14.129	0.267	0.267	0.000	0.000	0.000	0.000
100	H	94	ALA	0	0.052	0.025	12.463	-0.722	-0.722	0.000	0.000	0.000	0.000
101	H	95	ASP	-1	-0.807	-0.887	14.464	15.265	15.265	0.000	0.000	0.000	0.000
102	H	96	LEU	0	-0.025	-0.012	14.352	0.275	0.275	0.000	0.000	0.000	0.000
103	H	97	GLY	0	-0.012	-0.020	18.293	-0.592	-0.592	0.000	0.000	0.000	0.000
104	H	98	GLU	-1	-0.910	-0.927	21.770	13.069	13.069	0.000	0.000	0.000	0.000
105	H	99	PRO	0	-0.029	-0.025	23.571	-0.509	-0.509	0.000	0.000	0.000	0.000
106	H	100	VAL	0	0.003	0.010	27.014	0.027	0.027	0.000	0.000	0.000	0.000
107	H	100	VAL	0	0.028	0.010	28.771	-0.236	-0.236	0.000	0.000	0.000	0.000
108	H	100	SER	0	-0.028	-0.011	31.446	-0.289	-0.289	0.000	0.000	0.000	0.000
109	H	100	ARG	1	0.879	0.925	33.723	-8.561	-8.561	0.000	0.000	0.000	0.000
110	H	100	PHE	0	0.054	0.028	35.796	0.076	0.076	0.000	0.000	0.000	0.000
111	H	100	PHE	0	-0.015	-0.020	37.647	0.043	0.043	0.000	0.000	0.000	0.000
112	H	100	GLU	-1	-0.830	-0.896	34.422	8.496	8.496	0.000	0.000	0.000	0.000
113	H	100	TRP	0	-0.037	-0.006	33.149	0.234	0.234	0.000	0.000	0.000	0.000
114	H	100	GLY	0	-0.006	0.006	31.538	-0.202	-0.202	0.000	0.000	0.000	0.000
115	H	100	SER	0	-0.075	-0.044	30.716	0.264	0.264	0.000	0.000	0.000	0.000
116	H	100	TYR	0	0.013	-0.010	25.521	0.214	0.214	0.000	0.000	0.000	0.000
117	H	100	TYR	0	0.003	0.002	24.749	-0.218	-0.218	0.000	0.000	0.000	0.000
118	H	100	TYR	0	-0.061	-0.084	21.025	0.372	0.372	0.000	0.000	0.000	0.000
119	H	100	TYR	0	-0.087	-0.061	15.754	-0.779	-0.779	0.000	0.000	0.000	0.000
120	H	100	MET	0	0.011	0.005	17.439	0.176	0.176	0.000	0.000	0.000	0.000
121	H	101	ASP	-1	-0.852	-0.894	12.352	20.756	20.756	0.000	0.000	0.000	0.000
122	H	102	LEU	0	0.033	0.027	7.572	0.731	0.731	0.000	0.000	0.000	0.000
123	H	103	TRP	0	-0.024	-0.035	11.138	-1.596	-1.596	0.000	0.000	0.000	0.000
124	H	104	GLY	0	0.040	0.034	10.033	2.041	2.041	0.000	0.000	0.000	0.000
125	H	105	LYS	1	0.942	0.960	8.016	-28.041	-28.041	0.000	0.000	0.000	0.000
126	H	106	GLY	0	0.023	0.025	12.363	-1.306	-1.306	0.000	0.000	0.000	0.000
127	H	107	THR	0	-0.036	-0.018	15.669	-0.073	-0.073	0.000	0.000	0.000	0.000
128	H	108	THR	0	-0.018	-0.018	18.273	-0.245	-0.245	0.000	0.000	0.000	0.000
129	H	109	VAL	0	0.001	0.008	21.979	-0.083	-0.083	0.000	0.000	0.000	0.000
130	H	110	THR	0	-0.046	-0.028	25.309	-0.108	-0.108	0.000	0.000	0.000	0.000
131	H	111	VAL	0	0.045	0.025	28.787	-0.104	-0.104	0.000	0.000	0.000	0.000
132	H	112	SER	0	0.023	-0.002	31.798	-0.309	-0.309	0.000	0.000	0.000	0.000
133	H	113	SER	0	0.050	0.005	34.923	0.108	0.108	0.000	0.000	0.000	0.000
134	H	114	ALA	0	-0.014	0.027	36.725	-0.145	-0.145	0.000	0.000	0.000	0.000
135	H	115	SER	0	0.014	-0.008	37.004	0.202	0.202	0.000	0.000	0.000	0.000
136	H	116	THR	0	-0.034	-0.018	35.580	-0.030	-0.030	0.000	0.000	0.000	0.000
137	H	117	LYS	1	0.830	0.918	37.425	-7.399	-7.399	0.000	0.000	0.000	0.000
138	H	118	GLY	0	0.077	0.044	38.352	0.191	0.191	0.000	0.000	0.000	0.000
139	H	119	PRO	0	-0.054	-0.018	38.185	-0.153	-0.153	0.000	0.000	0.000	0.000
140	H	120	SER	0	-0.015	-0.001	40.745	-0.123	-0.123	0.000	0.000	0.000	0.000
141	H	121	VAL	0	-0.009	-0.002	43.005	0.066	0.066	0.000	0.000	0.000	0.000
142	H	122	PHE	0	0.008	-0.003	44.700	-0.178	-0.178	0.000	0.000	0.000	0.000
143	H	123	PRO	0	-0.004	-0.015	46.433	0.116	0.116	0.000	0.000	0.000	0.000
144	H	124	LEU	0	-0.049	-0.005	44.046	-0.074	-0.074	0.000	0.000	0.000	0.000
145	H	125	ALA	0	0.011	0.001	48.191	0.043	0.043	0.000	0.000	0.000	0.000
146	H	126	PRO	0	0.030	0.041	50.588	-0.020	-0.020	0.000	0.000	0.000	0.000
147	H	127	SER	0	0.054	0.010	52.209	-0.133	-0.133	0.000	0.000	0.000	0.000
148	H	128	SER	0	0.021	0.011	55.020	0.085	0.085	0.000	0.000	0.000	0.000
149	H	129	LYS	1	0.922	0.956	54.877	-5.392	-5.392	0.000	0.000	0.000	0.000
150	H	130	SER	0	-0.031	-0.008	49.775	0.112	0.112	0.000	0.000	0.000	0.000
151	H	131	THR	0	-0.003	-0.022	51.476	0.083	0.083	0.000	0.000	0.000	0.000
152	H	132	SER	0	-0.026	-0.018	51.341	-0.013	-0.013	0.000	0.000	0.000	0.000
153	H	133	GLY	0	0.043	0.033	53.194	0.061	0.061	0.000	0.000	0.000	0.000
154	H	134	GLY	0	0.052	0.031	54.374	-0.038	-0.038	0.000	0.000	0.000	0.000
155	H	135	THR	0	-0.067	-0.032	48.106	0.117	0.117	0.000	0.000	0.000	0.000
156	H	136	ALA	0	0.018	0.009	50.401	-0.099	-0.099	0.000	0.000	0.000	0.000
157	H	137	ALA	0	0.005	0.012	46.390	0.150	0.150	0.000	0.000	0.000	0.000
158	H	138	LEU	0	0.002	0.024	45.967	-0.170	-0.170	0.000	0.000	0.000	0.000
159	H	139	GLY	0	0.055	0.002	44.240	0.189	0.189	0.000	0.000	0.000	0.000
160	H	140	CYS	0	-0.075	0.004	41.737	-0.081	-0.081	0.000	0.000	0.000	0.000
161	H	141	LEU	0	0.041	0.044	41.973	0.196	0.196	0.000	0.000	0.000	0.000
162	H	142	VAL	0	-0.017	-0.019	38.236	-0.115	-0.115	0.000	0.000	0.000	0.000
163	H	143	LYS	1	0.909	0.912	39.598	-6.749	-6.749	0.000	0.000	0.000	0.000
164	H	144	ASP	-1	-0.802	-0.875	40.727	6.996	6.996	0.000	0.000	0.000	0.000
165	H	145	TYR	0	0.002	0.021	33.680	-0.209	-0.209	0.000	0.000	0.000	0.000
166	H	146	PHE	0	0.041	0.015	33.430	0.142	0.142	0.000	0.000	0.000	0.000
167	H	147	PRO	0	0.029	0.011	30.546	-0.140	-0.140	0.000	0.000	0.000	0.000
168	H	148	GLU	-1	-0.807	-0.928	28.699	9.495	9.495	0.000	0.000	0.000	0.000
169	H	149	PRO	0	-0.013	-0.007	27.943	-0.114	-0.114	0.000	0.000	0.000	0.000
170	H	150	VAL	0	0.002	0.008	30.016	-0.192	-0.192	0.000	0.000	0.000	0.000
171	H	151	THR	0	-0.058	-0.026	30.638	0.283	0.283	0.000	0.000	0.000	0.000
172	H	152	VAL	0	0.008	-0.016	33.315	-0.254	-0.254	0.000	0.000	0.000	0.000
173	H	153	SER	0	-0.018	-0.003	35.381	0.248	0.248	0.000	0.000	0.000	0.000
174	H	154	TRP	0	0.018	0.007	37.676	-0.298	-0.298	0.000	0.000	0.000	0.000
175	H	155	ASN	0	0.013	-0.014	41.053	0.112	0.112	0.000	0.000	0.000	0.000
176	H	156	SER	0	-0.022	-0.021	40.769	-0.022	-0.022	0.000	0.000	0.000	0.000
177	H	157	GLY	0	0.015	0.016	38.053	0.137	0.137	0.000	0.000	0.000	0.000
178	H	158	ALA	0	-0.023	-0.002	38.693	0.096	0.096	0.000	0.000	0.000	0.000
179	H	159	LEU	0	-0.039	-0.011	40.956	-0.073	-0.073	0.000	0.000	0.000	0.000
180	H	160	THR	0	0.018	0.000	36.342	0.049	0.049	0.000	0.000	0.000	0.000
181	H	161	SER	0	0.017	0.007	37.207	0.185	0.185	0.000	0.000	0.000	0.000
182	H	162	GLY	0	0.034	0.011	39.710	-0.158	-0.158	0.000	0.000	0.000	0.000
183	H	163	VAL	0	-0.036	-0.006	36.946	-0.137	-0.137	0.000	0.000	0.000	0.000
184	H	164	HIS	0	0.025	0.015	36.348	0.359	0.359	0.000	0.000	0.000	0.000
185	H	165	THR	0	0.006	-0.007	34.162	-0.322	-0.322	0.000	0.000	0.000	0.000
186	H	166	PHE	0	-0.017	0.010	33.813	0.246	0.246	0.000	0.000	0.000	0.000
187	H	167	PRO	0	0.031	-0.001	30.678	0.041	0.041	0.000	0.000	0.000	0.000
188	H	168	ALA	0	-0.025	0.010	31.934	-0.305	-0.305	0.000	0.000	0.000	0.000
189	H	169	VAL	0	-0.014	-0.010	33.324	0.127	0.127	0.000	0.000	0.000	0.000
190	H	170	LEU	0	-0.038	-0.014	33.222	-0.129	-0.129	0.000	0.000	0.000	0.000
191	H	171	GLN	0	-0.017	-0.017	35.860	-0.270	-0.270	0.000	0.000	0.000	0.000
192	H	172	SER	0	0.022	-0.004	39.223	0.071	0.071	0.000	0.000	0.000	0.000
193	H	173	SER	0	-0.004	0.004	41.404	-0.011	-0.011	0.000	0.000	0.000	0.000
194	H	174	GLY	0	0.008	0.008	37.830	-0.015	-0.015	0.000	0.000	0.000	0.000
195	H	175	LEU	0	-0.046	-0.019	37.075	0.208	0.208	0.000	0.000	0.000	0.000
196	H	176	TYR	0	0.020	0.010	30.590	-0.064	-0.064	0.000	0.000	0.000	0.000
197	H	177	SER	0	-0.003	-0.006	36.563	-0.280	-0.280	0.000	0.000	0.000	0.000
198	H	178	LEU	0	0.035	0.037	34.087	0.113	0.113	0.000	0.000	0.000	0.000
199	H	179	SER	0	-0.012	-0.027	37.671	-0.344	-0.344	0.000	0.000	0.000	0.000
200	H	180	SER	0	-0.012	0.005	37.830	0.155	0.155	0.000	0.000	0.000	0.000
201	H	181	VAL	0	0.023	-0.007	39.490	-0.239	-0.239	0.000	0.000	0.000	0.000
202	H	182	VAL	0	0.008	0.004	40.724	0.194	0.194	0.000	0.000	0.000	0.000
203	H	183	THR	0	-0.012	-0.001	43.049	-0.145	-0.145	0.000	0.000	0.000	0.000
204	H	184	VAL	0	0.009	0.005	45.192	0.098	0.098	0.000	0.000	0.000	0.000
205	H	185	PRO	0	0.085	0.034	47.976	-0.084	-0.084	0.000	0.000	0.000	0.000
206	H	186	SER	0	-0.030	-0.005	51.242	-0.019	-0.019	0.000	0.000	0.000	0.000
207	H	187	SER	0	0.014	-0.001	54.137	-0.027	-0.027	0.000	0.000	0.000	0.000
208	H	188	SER	0	-0.029	-0.016	51.701	-0.019	-0.019	0.000	0.000	0.000	0.000
209	H	189	LEU	0	0.022	0.003	52.063	0.025	0.025	0.000	0.000	0.000	0.000
210	H	190	GLY	0	-0.016	0.001	54.865	-0.095	-0.095	0.000	0.000	0.000	0.000
211	H	191	THR	0	-0.009	0.001	55.510	-0.057	-0.057	0.000	0.000	0.000	0.000
212	H	192	GLN	0	-0.012	-0.006	50.474	0.060	0.060	0.000	0.000	0.000	0.000
213	H	193	THR	0	-0.021	0.007	50.062	-0.075	-0.075	0.000	0.000	0.000	0.000
214	H	194	TYR	0	0.028	0.004	46.710	0.162	0.162	0.000	0.000	0.000	0.000
215	H	195	ILE	0	0.013	-0.009	44.985	-0.115	-0.115	0.000	0.000	0.000	0.000
216	H	197	ASN	0	-0.001	-0.011	39.350	-0.028	-0.028	0.000	0.000	0.000	0.000
217	H	198	VAL	0	0.008	-0.003	38.272	0.209	0.209	0.000	0.000	0.000	0.000
218	H	199	ASN	0	-0.003	-0.009	34.433	0.148	0.148	0.000	0.000	0.000	0.000
219	H	200	HIS	0	0.029	0.030	34.016	0.084	0.084	0.000	0.000	0.000	0.000
220	H	201	LYS	1	0.943	0.961	29.927	-9.756	-9.756	0.000	0.000	0.000	0.000
221	H	202	PRO	0	0.006	0.009	30.882	-0.059	-0.059	0.000	0.000	0.000	0.000
222	H	203	SER	0	0.002	-0.012	33.234	-0.165	-0.165	0.000	0.000	0.000	0.000
223	H	204	ASN	0	-0.031	-0.017	34.973	-0.242	-0.242	0.000	0.000	0.000	0.000
224	H	205	THR	0	0.029	0.018	37.304	-0.161	-0.161	0.000	0.000	0.000	0.000
225	H	206	LYS	1	0.801	0.871	38.360	-7.352	-7.352	0.000	0.000	0.000	0.000
226	H	207	VAL	0	-0.002	0.002	40.672	-0.198	-0.198	0.000	0.000	0.000	0.000
227	H	208	ASP	-1	-0.741	-0.845	42.257	7.508	7.508	0.000	0.000	0.000	0.000
228	H	209	LYS	1	0.912	0.957	44.789	-6.381	-6.381	0.000	0.000	0.000	0.000
229	H	210	ARG	1	0.894	0.931	46.795	-5.774	-5.774	0.000	0.000	0.000	0.000
230	H	211	VAL	0	-0.060	-0.030	47.317	-0.086	-0.086	0.000	0.000	0.000	0.000
231	H	212	GLU	-1	-0.819	-0.901	50.105	5.709	5.709	0.000	0.000	0.000	0.000
232	H	213	PRO	0	0.014	-0.006	53.364	0.034	0.034	0.000	0.000	0.000	0.000
233	H	214	LYS	1	0.956	0.987	55.224	-5.666	-5.666	0.000	0.000	0.000	0.000
234	H	215	SER	0	0.002	0.005	57.032	0.005	0.005	0.000	0.000	0.000	0.000

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