FMO DATABASE

FMODB ID: LZV99

Calculation Name: 5JHO-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JHO

Chain ID: B

ChEMBL ID:

UniProt ID: Q2Y0W8

Base Structure: X-ray

Registration Date: 2023-06-22

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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3014165.481554
FMO2-HF: Nuclear repulsion	2921535.451712
FMO2-HF: Total energy	-92630.029842
FMO2-MP2: Total energy	-92900.689119

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(B:43:SER)

Summations of interaction energy for fragment #1(B:43: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.
-24.726	-18.205	0.538	-2.942	-4.116	-0.001

Interaction energy analysis for fragmet #1(B:43:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.012

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	B	45	ARG	1	0.879	0.938	3.201	-8.870	-6.388	0.081	-1.195	-1.367	0.007
4	B	46	VAL	0	0.010	0.005	3.417	-2.030	-1.198	0.029	-0.225	-0.636	0.001
5	B	47	GLN	0	0.057	0.013	4.217	-0.595	-0.224	-0.001	-0.132	-0.239	0.000
6	B	48	PHE	0	-0.029	-0.015	6.090	0.064	0.064	0.000	0.000	0.000	0.000
7	B	49	ILE	0	-0.005	-0.005	8.590	-0.124	-0.124	0.000	0.000	0.000	0.000
8	B	50	LEU	0	0.050	0.032	7.415	-0.129	-0.129	0.000	0.000	0.000	0.000
9	B	51	GLY	0	0.042	0.025	10.495	-0.073	-0.073	0.000	0.000	0.000	0.000
10	B	52	THR	0	-0.108	-0.056	12.468	0.013	0.013	0.000	0.000	0.000	0.000
11	B	53	GLU	-1	-0.903	-0.913	13.463	0.315	0.315	0.000	0.000	0.000	0.000
12	B	54	GLU	-1	-0.961	-0.965	15.747	0.120	0.120	0.000	0.000	0.000	0.000
13	B	55	ASP	-1	-0.833	-0.935	17.247	0.011	0.011	0.000	0.000	0.000	0.000
14	B	56	GLU	-1	-0.951	-0.969	20.636	0.031	0.031	0.000	0.000	0.000	0.000
15	B	57	GLU	-1	-0.864	-0.895	23.599	-0.112	-0.112	0.000	0.000	0.000	0.000
16	B	58	HIS	1	0.817	0.871	18.985	0.071	0.071	0.000	0.000	0.000	0.000
17	B	59	VAL	0	-0.028	-0.004	19.715	-0.011	-0.011	0.000	0.000	0.000	0.000
18	B	60	PRO	0	0.022	0.007	17.776	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	61	HIS	1	0.826	0.935	20.386	0.187	0.187	0.000	0.000	0.000	0.000
20	B	62	GLU	-1	-0.890	-0.953	21.402	-0.222	-0.222	0.000	0.000	0.000	0.000
21	B	63	LEU	0	-0.013	-0.020	19.323	0.008	0.008	0.000	0.000	0.000	0.000
22	B	64	PHE	0	-0.028	0.009	23.341	-0.009	-0.009	0.000	0.000	0.000	0.000
23	B	65	THR	0	-0.025	-0.019	21.329	0.000	0.000	0.000	0.000	0.000	0.000
24	B	66	GLU	-1	-0.743	-0.869	24.355	-0.204	-0.204	0.000	0.000	0.000	0.000
25	B	67	LEU	0	-0.015	0.001	24.168	-0.024	-0.024	0.000	0.000	0.000	0.000
26	B	68	ASP	-1	-0.791	-0.868	26.704	-0.197	-0.197	0.000	0.000	0.000	0.000
27	B	69	GLU	-1	-0.807	-0.884	28.425	-0.313	-0.313	0.000	0.000	0.000	0.000
28	B	70	ILE	0	-0.004	-0.003	30.578	0.019	0.019	0.000	0.000	0.000	0.000
29	B	71	CYS	0	-0.088	-0.048	32.387	-0.007	-0.007	0.000	0.000	0.000	0.000
30	B	72	MET	0	-0.011	-0.008	35.031	0.007	0.007	0.000	0.000	0.000	0.000
31	B	73	LYS	1	0.819	0.869	37.261	0.162	0.162	0.000	0.000	0.000	0.000
32	B	74	GLU	-1	-0.895	-0.914	38.562	-0.121	-0.121	0.000	0.000	0.000	0.000
33	B	75	GLY	0	-0.026	-0.009	42.409	0.001	0.001	0.000	0.000	0.000	0.000
34	B	76	GLU	-1	-0.899	-0.934	40.475	-0.141	-0.141	0.000	0.000	0.000	0.000
35	B	77	ASP	-1	-0.859	-0.924	42.679	-0.119	-0.119	0.000	0.000	0.000	0.000
36	B	78	ALA	0	-0.037	-0.005	38.399	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	79	GLU	-1	-0.885	-0.934	38.012	-0.137	-0.137	0.000	0.000	0.000	0.000
38	B	80	TRP	0	-0.037	-0.030	28.940	-0.010	-0.010	0.000	0.000	0.000	0.000
39	B	81	LYS	1	0.823	0.886	33.735	0.170	0.170	0.000	0.000	0.000	0.000
40	B	82	GLU	-1	-0.745	-0.871	31.136	-0.212	-0.212	0.000	0.000	0.000	0.000
41	B	83	THR	0	-0.100	-0.077	28.996	0.008	0.008	0.000	0.000	0.000	0.000
42	B	84	ALA	0	0.015	0.013	26.709	0.000	0.000	0.000	0.000	0.000	0.000
43	B	85	ARG	1	0.756	0.854	26.976	0.199	0.199	0.000	0.000	0.000	0.000
44	B	86	TRP	0	0.010	-0.008	22.128	0.000	0.000	0.000	0.000	0.000	0.000
45	B	87	LEU	0	-0.020	-0.017	24.918	0.015	0.015	0.000	0.000	0.000	0.000
46	B	88	LYS	1	0.817	0.898	18.962	0.403	0.403	0.000	0.000	0.000	0.000
47	B	89	PHE	0	-0.071	-0.029	22.558	-0.019	-0.019	0.000	0.000	0.000	0.000
48	B	90	GLU	-1	-0.746	-0.859	23.557	-0.421	-0.421	0.000	0.000	0.000	0.000
49	B	91	GLU	-1	-0.835	-0.903	25.988	-0.188	-0.188	0.000	0.000	0.000	0.000
50	B	92	ASP	-1	-0.796	-0.889	28.060	-0.324	-0.324	0.000	0.000	0.000	0.000
51	B	93	VAL	0	-0.019	-0.003	30.466	0.016	0.016	0.000	0.000	0.000	0.000
52	B	94	GLU	-1	-0.899	-0.969	33.869	-0.198	-0.198	0.000	0.000	0.000	0.000
53	B	95	ASP	-1	-0.858	-0.928	36.272	-0.148	-0.148	0.000	0.000	0.000	0.000
54	B	96	GLY	0	-0.047	-0.028	39.032	0.008	0.008	0.000	0.000	0.000	0.000
55	B	97	GLY	0	0.019	0.013	38.449	0.003	0.003	0.000	0.000	0.000	0.000
56	B	98	GLU	-1	-0.939	-0.947	39.468	-0.121	-0.121	0.000	0.000	0.000	0.000
57	B	99	ARG	1	0.699	0.819	38.045	0.149	0.149	0.000	0.000	0.000	0.000
58	B	100	TRP	0	0.030	0.042	31.032	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	101	SER	0	0.004	0.012	31.553	0.005	0.005	0.000	0.000	0.000	0.000
60	B	102	LYS	1	0.892	0.931	33.766	0.167	0.167	0.000	0.000	0.000	0.000
61	B	103	PRO	0	0.027	0.027	29.757	-0.011	-0.011	0.000	0.000	0.000	0.000
62	B	104	TYR	0	-0.136	-0.082	25.187	0.003	0.003	0.000	0.000	0.000	0.000
63	B	105	VAL	0	-0.007	-0.016	22.211	-0.009	-0.009	0.000	0.000	0.000	0.000
64	B	106	ALA	0	0.063	0.050	20.632	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	107	THR	0	-0.050	-0.023	19.887	-0.031	-0.031	0.000	0.000	0.000	0.000
66	B	108	LEU	0	0.052	0.032	16.083	0.018	0.018	0.000	0.000	0.000	0.000
67	B	109	SER	0	-0.010	-0.001	19.194	-0.005	-0.005	0.000	0.000	0.000	0.000
68	B	110	LEU	0	0.055	0.012	12.483	-0.024	-0.024	0.000	0.000	0.000	0.000
69	B	111	HIS	0	-0.068	-0.028	15.516	-0.099	-0.099	0.000	0.000	0.000	0.000
70	B	112	SER	0	0.035	0.013	17.320	-0.019	-0.019	0.000	0.000	0.000	0.000
71	B	113	LEU	0	0.043	0.030	12.578	-0.005	-0.005	0.000	0.000	0.000	0.000
72	B	114	PHE	0	-0.018	-0.012	11.093	-0.095	-0.095	0.000	0.000	0.000	0.000
73	B	115	GLU	-1	-0.799	-0.905	13.969	-0.498	-0.498	0.000	0.000	0.000	0.000
74	B	116	LEU	0	0.024	0.023	13.806	0.043	0.043	0.000	0.000	0.000	0.000
75	B	117	ARG	1	0.832	0.883	5.873	2.513	2.513	0.000	0.000	0.000	0.000
76	B	118	SER	0	-0.022	-0.015	12.201	0.056	0.056	0.000	0.000	0.000	0.000
77	B	119	CYS	0	-0.039	-0.023	14.803	0.095	0.095	0.000	0.000	0.000	0.000
78	B	120	LEU	0	0.040	0.014	12.081	0.075	0.075	0.000	0.000	0.000	0.000
79	B	121	ILE	0	-0.051	-0.010	10.313	0.037	0.037	0.000	0.000	0.000	0.000
80	B	122	ASN	0	-0.069	-0.046	13.623	0.131	0.131	0.000	0.000	0.000	0.000
81	B	123	GLY	0	0.039	0.038	17.420	0.057	0.057	0.000	0.000	0.000	0.000
82	B	124	THR	0	0.001	-0.001	18.304	0.013	0.013	0.000	0.000	0.000	0.000
83	B	125	VAL	0	-0.002	-0.011	14.886	-0.040	-0.040	0.000	0.000	0.000	0.000
84	B	126	LEU	0	-0.045	-0.016	18.197	0.040	0.040	0.000	0.000	0.000	0.000
85	B	127	LEU	0	0.025	0.007	14.389	-0.013	-0.013	0.000	0.000	0.000	0.000
86	B	128	ASP	-1	-0.813	-0.874	19.126	-0.094	-0.094	0.000	0.000	0.000	0.000
87	B	129	MET	0	0.006	0.015	22.063	0.026	0.026	0.000	0.000	0.000	0.000
88	B	130	HIS	0	0.000	0.010	24.707	-0.004	-0.004	0.000	0.000	0.000	0.000
89	B	131	ALA	0	-0.020	-0.004	28.061	0.007	0.007	0.000	0.000	0.000	0.000
90	B	132	ASN	0	-0.107	-0.075	29.840	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	133	SER	0	0.015	-0.004	32.576	0.000	0.000	0.000	0.000	0.000	0.000
92	B	134	ILE	0	0.080	0.033	30.280	-0.005	-0.005	0.000	0.000	0.000	0.000
93	B	135	GLU	-1	-0.900	-0.957	32.417	-0.126	-0.126	0.000	0.000	0.000	0.000
94	B	136	GLU	-1	-0.796	-0.864	32.114	-0.097	-0.097	0.000	0.000	0.000	0.000
95	B	137	ILE	0	0.039	0.006	27.060	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	138	SER	0	-0.039	-0.032	28.728	-0.013	-0.013	0.000	0.000	0.000	0.000
97	B	139	ASP	-1	-0.828	-0.899	30.481	-0.116	-0.116	0.000	0.000	0.000	0.000
98	B	140	LEU	0	-0.025	-0.012	27.574	0.000	0.000	0.000	0.000	0.000	0.000
99	B	141	ILE	0	-0.007	0.013	24.855	-0.007	-0.007	0.000	0.000	0.000	0.000
100	B	142	LEU	0	-0.011	-0.020	27.062	0.000	0.000	0.000	0.000	0.000	0.000
101	B	143	ASP	-1	-0.865	-0.931	29.983	-0.102	-0.102	0.000	0.000	0.000	0.000
102	B	144	GLN	0	-0.050	-0.021	24.697	0.018	0.018	0.000	0.000	0.000	0.000
103	B	145	GLN	0	-0.035	-0.006	27.618	0.000	0.000	0.000	0.000	0.000	0.000
104	B	146	GLU	-1	-0.971	-0.977	23.506	-0.184	-0.184	0.000	0.000	0.000	0.000
105	B	147	LEU	0	0.080	0.032	24.213	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	148	SER	0	-0.055	-0.047	26.834	0.003	0.003	0.000	0.000	0.000	0.000
107	B	149	SER	0	-0.075	-0.037	29.453	0.011	0.011	0.000	0.000	0.000	0.000
108	B	150	ASP	-1	-0.838	-0.896	27.319	-0.185	-0.185	0.000	0.000	0.000	0.000
109	B	151	LEU	0	-0.032	-0.021	29.906	-0.009	-0.009	0.000	0.000	0.000	0.000
110	B	152	ASN	0	-0.027	-0.038	32.823	0.016	0.016	0.000	0.000	0.000	0.000
111	B	153	ASP	-1	-0.865	-0.941	36.246	-0.096	-0.096	0.000	0.000	0.000	0.000
112	B	154	SER	0	-0.040	-0.032	38.393	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	155	MET	0	0.025	0.055	32.661	0.003	0.003	0.000	0.000	0.000	0.000
114	B	156	ARG	1	0.872	0.931	33.355	0.106	0.106	0.000	0.000	0.000	0.000
115	B	157	VAL	0	-0.049	-0.027	35.104	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	158	LYS	1	0.882	0.922	36.927	0.125	0.125	0.000	0.000	0.000	0.000
117	B	159	VAL	0	0.032	0.022	30.678	-0.006	-0.006	0.000	0.000	0.000	0.000
118	B	160	ARG	1	0.876	0.931	33.542	0.107	0.107	0.000	0.000	0.000	0.000
119	B	161	GLU	-1	-0.884	-0.933	35.093	-0.124	-0.124	0.000	0.000	0.000	0.000
120	B	162	ALA	0	0.032	0.005	33.554	0.000	0.000	0.000	0.000	0.000	0.000
121	B	163	LEU	0	-0.011	0.004	29.009	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	164	LEU	0	-0.032	0.005	32.885	0.001	0.001	0.000	0.000	0.000	0.000
123	B	165	LYS	1	0.808	0.913	36.094	0.139	0.139	0.000	0.000	0.000	0.000
124	B	166	LYS	1	0.842	0.908	36.161	0.118	0.118	0.000	0.000	0.000	0.000
125	B	167	HIS	1	0.859	0.911	31.048	0.189	0.189	0.000	0.000	0.000	0.000
126	B	168	HIS	0	0.015	0.031	35.925	0.005	0.005	0.000	0.000	0.000	0.000
127	B	169	HIS	1	0.859	0.919	32.568	0.172	0.172	0.000	0.000	0.000	0.000
128	B	170	GLN	0	-0.009	-0.006	35.673	0.004	0.004	0.000	0.000	0.000	0.000
129	B	171	ASN	0	-0.145	-0.068	36.497	0.019	0.019	0.000	0.000	0.000	0.000
130	B	241	ILE	0	0.026	0.005	31.111	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	242	PRO	0	-0.033	-0.019	27.343	0.014	0.014	0.000	0.000	0.000	0.000
132	B	243	THR	0	-0.013	-0.013	30.128	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	244	GLY	0	0.001	0.004	29.499	0.007	0.007	0.000	0.000	0.000	0.000
134	B	245	ALA	0	-0.025	0.006	26.315	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	246	GLU	-1	-0.770	-0.833	24.362	-0.161	-0.161	0.000	0.000	0.000	0.000
136	B	247	ALA	0	0.010	-0.001	25.574	-0.016	-0.016	0.000	0.000	0.000	0.000
137	B	248	SER	0	0.008	0.004	20.713	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	249	ASN	0	0.045	0.012	23.615	-0.003	-0.003	0.000	0.000	0.000	0.000
139	B	250	VAL	0	-0.012	-0.003	21.527	-0.009	-0.009	0.000	0.000	0.000	0.000
140	B	251	LEU	0	-0.010	-0.001	24.034	0.024	0.024	0.000	0.000	0.000	0.000
141	B	252	VAL	0	-0.007	-0.008	23.326	-0.009	-0.009	0.000	0.000	0.000	0.000
142	B	253	GLY	0	0.041	0.002	26.465	0.018	0.018	0.000	0.000	0.000	0.000
143	B	254	GLU	-1	-0.817	-0.898	29.145	-0.236	-0.236	0.000	0.000	0.000	0.000
144	B	255	VAL	0	0.013	-0.015	31.893	0.012	0.012	0.000	0.000	0.000	0.000
145	B	256	ASP	-1	-0.865	-0.934	34.208	-0.149	-0.149	0.000	0.000	0.000	0.000
146	B	257	ILE	0	-0.075	-0.032	36.024	0.001	0.001	0.000	0.000	0.000	0.000
147	B	258	LEU	0	-0.026	-0.003	30.152	0.004	0.004	0.000	0.000	0.000	0.000
148	B	259	ASP	-1	-0.856	-0.927	31.897	-0.174	-0.174	0.000	0.000	0.000	0.000
149	B	260	ARG	1	0.776	0.867	27.116	0.165	0.165	0.000	0.000	0.000	0.000
150	B	261	PRO	0	-0.063	-0.032	23.514	0.006	0.006	0.000	0.000	0.000	0.000
151	B	262	ILE	0	0.027	0.013	24.754	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	263	VAL	0	-0.005	-0.010	19.193	-0.014	-0.014	0.000	0.000	0.000	0.000
153	B	264	ALA	0	-0.017	-0.007	20.966	0.020	0.020	0.000	0.000	0.000	0.000
154	B	265	PHE	0	-0.004	0.007	16.660	-0.030	-0.030	0.000	0.000	0.000	0.000
155	B	266	VAL	0	-0.001	-0.004	19.567	0.028	0.028	0.000	0.000	0.000	0.000
156	B	267	ARG	1	0.776	0.862	15.828	0.207	0.207	0.000	0.000	0.000	0.000
157	B	268	LEU	0	-0.036	-0.009	21.126	0.022	0.022	0.000	0.000	0.000	0.000
158	B	269	SER	0	-0.004	-0.023	23.932	-0.005	-0.005	0.000	0.000	0.000	0.000
159	B	270	PRO	0	-0.016	0.011	25.125	0.006	0.006	0.000	0.000	0.000	0.000
160	B	271	ALA	0	0.022	0.011	26.432	-0.012	-0.012	0.000	0.000	0.000	0.000
161	B	272	VAL	0	-0.023	-0.023	27.735	0.018	0.018	0.000	0.000	0.000	0.000
162	B	273	LEU	0	-0.030	-0.007	30.752	-0.012	-0.012	0.000	0.000	0.000	0.000
163	B	274	LEU	0	0.000	0.005	29.296	0.010	0.010	0.000	0.000	0.000	0.000
164	B	275	SER	0	-0.015	-0.016	33.273	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	276	GLY	0	-0.009	-0.007	36.368	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	277	LEU	0	-0.014	0.004	29.058	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	278	THR	0	0.006	0.012	29.776	-0.015	-0.015	0.000	0.000	0.000	0.000
168	B	279	GLU	-1	-0.863	-0.901	31.936	-0.168	-0.168	0.000	0.000	0.000	0.000
169	B	280	VAL	0	-0.002	-0.005	32.927	0.014	0.014	0.000	0.000	0.000	0.000
170	B	281	PRO	0	-0.055	-0.039	33.224	-0.006	-0.006	0.000	0.000	0.000	0.000
171	B	282	ILE	0	0.016	0.012	28.835	0.008	0.008	0.000	0.000	0.000	0.000
172	B	283	PRO	0	-0.037	-0.018	29.441	-0.004	-0.004	0.000	0.000	0.000	0.000
173	B	284	THR	0	0.034	0.007	26.169	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	285	ARG	1	0.736	0.834	21.872	0.178	0.178	0.000	0.000	0.000	0.000
175	B	286	PHE	0	0.000	-0.009	17.908	-0.004	-0.004	0.000	0.000	0.000	0.000
176	B	287	LEU	0	-0.002	0.005	22.213	0.017	0.017	0.000	0.000	0.000	0.000
177	B	288	PHE	0	0.007	0.001	17.904	-0.030	-0.030	0.000	0.000	0.000	0.000
178	B	289	ILE	0	0.001	0.005	21.779	0.022	0.022	0.000	0.000	0.000	0.000
179	B	290	LEU	0	-0.009	-0.004	21.336	-0.025	-0.025	0.000	0.000	0.000	0.000
180	B	291	LEU	0	0.014	0.021	24.315	0.012	0.012	0.000	0.000	0.000	0.000
181	B	292	GLY	0	0.049	0.015	27.561	-0.005	-0.005	0.000	0.000	0.000	0.000
182	B	293	PRO	0	-0.025	0.006	28.483	0.011	0.011	0.000	0.000	0.000	0.000
183	B	294	VAL	0	0.007	0.006	30.918	-0.013	-0.013	0.000	0.000	0.000	0.000
184	B	295	GLY	0	-0.031	-0.014	32.479	0.004	0.004	0.000	0.000	0.000	0.000
185	B	296	LYS	1	0.845	0.912	25.906	0.308	0.308	0.000	0.000	0.000	0.000
186	B	297	GLY	0	0.027	0.016	27.429	-0.025	-0.025	0.000	0.000	0.000	0.000
187	B	298	GLN	0	-0.001	-0.006	27.883	-0.024	-0.024	0.000	0.000	0.000	0.000
188	B	299	GLN	0	-0.016	-0.004	22.777	0.019	0.019	0.000	0.000	0.000	0.000
189	B	300	TYR	0	0.016	-0.004	23.204	-0.032	-0.032	0.000	0.000	0.000	0.000
190	B	301	HIS	1	0.902	0.950	23.669	0.309	0.309	0.000	0.000	0.000	0.000
191	B	302	GLU	-1	-0.806	-0.896	21.839	-0.451	-0.451	0.000	0.000	0.000	0.000
192	B	303	ILE	0	-0.038	-0.005	18.235	-0.055	-0.055	0.000	0.000	0.000	0.000
193	B	304	GLY	0	0.021	0.013	19.207	-0.045	-0.045	0.000	0.000	0.000	0.000
194	B	305	ARG	1	0.760	0.825	20.894	0.421	0.421	0.000	0.000	0.000	0.000
195	B	306	SER	0	-0.047	-0.039	16.186	-0.038	-0.038	0.000	0.000	0.000	0.000
196	B	307	MET	0	-0.016	-0.006	14.865	-0.073	-0.073	0.000	0.000	0.000	0.000
197	B	308	ALA	0	0.009	-0.002	17.294	-0.014	-0.014	0.000	0.000	0.000	0.000
198	B	309	THR	0	0.030	0.004	17.105	0.021	0.021	0.000	0.000	0.000	0.000
199	B	310	ILE	0	-0.024	0.011	10.150	0.003	0.003	0.000	0.000	0.000	0.000
200	B	311	MET	0	-0.039	-0.012	14.421	-0.045	-0.045	0.000	0.000	0.000	0.000
201	B	312	THR	0	-0.086	-0.056	16.604	0.081	0.081	0.000	0.000	0.000	0.000
202	B	313	ASP	-1	-0.829	-0.921	11.979	-0.854	-0.854	0.000	0.000	0.000	0.000
203	B	314	GLU	-1	-0.873	-0.915	15.145	-0.343	-0.343	0.000	0.000	0.000	0.000
204	B	315	ILE	0	0.046	0.039	9.172	0.074	0.074	0.000	0.000	0.000	0.000
205	B	316	PHE	0	0.009	-0.006	9.024	0.018	0.018	0.000	0.000	0.000	0.000
206	B	317	HIS	1	0.822	0.901	11.294	0.472	0.472	0.000	0.000	0.000	0.000
207	B	318	ASP	-1	-0.896	-0.954	13.900	-0.248	-0.248	0.000	0.000	0.000	0.000
208	B	319	VAL	0	-0.022	-0.014	8.848	0.089	0.089	0.000	0.000	0.000	0.000
209	B	320	ALA	0	-0.003	0.002	12.096	0.068	0.068	0.000	0.000	0.000	0.000
210	B	321	TYR	0	-0.063	-0.064	14.410	0.062	0.062	0.000	0.000	0.000	0.000
211	B	322	LYS	1	0.792	0.882	13.921	0.024	0.024	0.000	0.000	0.000	0.000
212	B	323	ALA	0	-0.041	0.002	11.755	0.077	0.077	0.000	0.000	0.000	0.000
213	B	324	LYS	1	0.775	0.862	12.816	-0.058	-0.058	0.000	0.000	0.000	0.000
214	B	325	GLU	-1	-0.966	-0.979	11.462	0.176	0.176	0.000	0.000	0.000	0.000
215	B	326	ARG	1	0.845	0.910	11.806	0.352	0.352	0.000	0.000	0.000	0.000
216	B	327	ASP	-1	-0.864	-0.955	7.721	-0.522	-0.522	0.000	0.000	0.000	0.000
217	B	328	ASP	-1	-0.768	-0.877	6.820	-0.483	-0.483	0.000	0.000	0.000	0.000
218	B	329	LEU	0	0.015	0.002	7.634	-0.403	-0.403	0.000	0.000	0.000	0.000
219	B	330	LEU	0	-0.049	-0.013	7.191	-0.289	-0.289	0.000	0.000	0.000	0.000
220	B	331	ALA	0	0.002	-0.002	3.415	-1.372	-0.973	0.025	-0.128	-0.296	0.000
221	B	332	GLY	0	0.032	0.021	3.756	-2.130	-1.721	0.005	-0.201	-0.212	-0.001
222	B	333	ILE	0	-0.033	-0.024	6.550	-0.081	-0.081	0.000	0.000	0.000	0.000
223	B	334	ASP	-1	-0.833	-0.890	2.930	-4.637	-4.139	0.292	-0.319	-0.471	-0.002
224	B	335	GLU	-1	-0.863	-0.918	2.956	-3.702	-2.650	0.098	-0.477	-0.673	-0.004
225	B	336	PHE	0	0.040	0.025	3.830	1.012	1.112	0.008	-0.048	-0.060	-0.001
226	B	337	LEU	0	-0.064	-0.053	6.767	0.530	0.530	0.000	0.000	0.000	0.000
227	B	338	ASP	-1	-0.949	-0.956	3.746	-3.229	-2.851	0.001	-0.217	-0.162	-0.001
228	B	339	GLN	0	-0.079	-0.049	5.847	1.017	1.017	0.000	0.000	0.000	0.000
229	B	340	VAL	0	-0.060	0.000	8.991	0.361	0.361	0.000	0.000	0.000	0.000
230	B	341	THR	0	-0.028	-0.013	11.855	0.003	0.003	0.000	0.000	0.000	0.000
231	B	342	VAL	0	0.014	-0.005	14.172	-0.018	-0.018	0.000	0.000	0.000	0.000
232	B	343	LEU	0	-0.011	-0.006	16.868	0.063	0.063	0.000	0.000	0.000	0.000
233	B	344	PRO	0	-0.034	-0.009	20.166	0.008	0.008	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:43:SER)