FMO DATABASE

FMODB ID: 851GY

Calculation Name: 4RZI-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RZI

Chain ID: B

ChEMBL ID:

UniProt ID: P73826

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2750649.726703
FMO2-HF: Nuclear repulsion	2662696.084519
FMO2-HF: Total energy	-87953.642184
FMO2-MP2: Total energy	-88211.853697

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:2:LEU)

Summations of interaction energy for fragment #1(B:2:LEU)

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.
-2.536	-0.385	-0.022	-1.146	-0.984	0

Interaction energy analysis for fragmet #1(B:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.031

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	B	4	LEU	0	0.014	-0.006	3.819	-1.088	1.063	-0.022	-1.146	-0.984
4	B	5	GLY	0	0.055	0.031	6.973	-0.086	-0.086	0.000	0.000	0.000
5	B	6	LEU	0	-0.052	-0.075	8.849	0.155	0.155	0.000	0.000	0.000
6	B	7	GLU	-1	-0.791	-0.883	6.734	-1.199	-1.199	0.000	0.000	0.000
7	B	8	ASP	-1	-0.963	-0.985	11.176	-0.362	-0.362	0.000	0.000	0.000
8	B	9	LYS	1	0.822	0.933	13.160	0.324	0.324	0.000	0.000	0.000
9	B	10	VAL	0	0.044	0.039	15.777	0.010	0.010	0.000	0.000	0.000
10	B	11	ILE	0	-0.023	-0.018	16.071	0.015	0.015	0.000	0.000	0.000
11	B	12	VAL	0	0.030	0.028	20.571	0.001	0.001	0.000	0.000	0.000
12	B	13	VAL	0	-0.022	-0.011	22.172	0.011	0.011	0.000	0.000	0.000
13	B	14	THR	0	0.044	0.026	24.887	0.000	0.000	0.000	0.000	0.000
14	B	15	GLY	0	0.019	-0.003	27.988	0.007	0.007	0.000	0.000	0.000
15	B	16	GLY	0	-0.028	-0.020	26.745	0.007	0.007	0.000	0.000	0.000
16	B	17	ASN	0	0.059	0.050	27.094	-0.008	-0.008	0.000	0.000	0.000
17	B	18	ARG	1	0.885	0.937	29.378	0.003	0.003	0.000	0.000	0.000
18	B	19	GLY	0	-0.002	-0.005	28.566	0.001	0.001	0.000	0.000	0.000
19	B	20	ILE	0	0.029	-0.004	24.142	0.001	0.001	0.000	0.000	0.000
20	B	21	GLY	0	0.062	0.028	24.094	0.002	0.002	0.000	0.000	0.000
21	B	22	ALA	0	0.028	0.025	24.108	-0.007	-0.007	0.000	0.000	0.000
22	B	23	ALA	0	-0.021	-0.010	22.010	-0.008	-0.008	0.000	0.000	0.000
23	B	24	ILE	0	-0.020	-0.016	19.454	0.004	0.004	0.000	0.000	0.000
24	B	25	VAL	0	-0.010	-0.004	19.139	-0.012	-0.012	0.000	0.000	0.000
25	B	26	LYS	1	0.930	0.958	19.297	-0.007	-0.007	0.000	0.000	0.000
26	B	27	LEU	0	0.019	0.008	13.825	-0.015	-0.015	0.000	0.000	0.000
27	B	28	LEU	0	-0.019	-0.020	14.898	-0.026	-0.026	0.000	0.000	0.000
28	B	29	GLN	0	0.082	0.064	14.910	-0.039	-0.039	0.000	0.000	0.000
29	B	30	GLU	-1	-0.926	-0.937	14.063	-0.080	-0.080	0.000	0.000	0.000
30	B	31	MET	0	-0.096	-0.050	10.505	-0.010	-0.010	0.000	0.000	0.000
31	B	32	GLY	0	0.009	0.009	10.819	-0.119	-0.119	0.000	0.000	0.000
32	B	33	ALA	0	-0.023	0.011	12.835	-0.010	-0.010	0.000	0.000	0.000
33	B	34	LYS	1	0.930	0.963	15.433	0.250	0.250	0.000	0.000	0.000
34	B	35	VAL	0	-0.046	-0.017	18.614	0.014	0.014	0.000	0.000	0.000
35	B	36	ALA	0	0.067	0.043	20.913	0.000	0.000	0.000	0.000	0.000
36	B	37	PHE	0	-0.061	-0.024	24.606	0.009	0.009	0.000	0.000	0.000
37	B	38	THR	0	0.037	0.023	27.079	-0.001	-0.001	0.000	0.000	0.000
38	B	39	ASP	-1	-0.842	-0.950	30.511	0.001	0.001	0.000	0.000	0.000
39	B	40	LEU	0	-0.025	-0.005	33.128	-0.002	-0.002	0.000	0.000	0.000
40	B	41	ALA	0	-0.015	0.002	35.184	-0.001	-0.001	0.000	0.000	0.000
41	B	42	THR	0	-0.021	-0.030	31.732	0.000	0.000	0.000	0.000	0.000
42	B	43	ASP	-1	-0.873	-0.906	33.001	-0.018	-0.018	0.000	0.000	0.000
43	B	44	GLY	0	-0.009	0.020	29.521	-0.004	-0.004	0.000	0.000	0.000
44	B	45	GLY	0	-0.022	-0.056	29.931	0.006	0.006	0.000	0.000	0.000
45	B	46	ASN	0	-0.027	-0.036	22.394	-0.008	-0.008	0.000	0.000	0.000
46	B	47	THR	0	0.035	0.008	26.031	0.002	0.002	0.000	0.000	0.000
47	B	48	GLU	-1	-0.956	-0.970	20.252	-0.132	-0.132	0.000	0.000	0.000
48	B	49	ALA	0	-0.026	-0.019	22.941	-0.010	-0.010	0.000	0.000	0.000
49	B	50	LEU	0	-0.014	0.010	24.256	0.001	0.001	0.000	0.000	0.000
50	B	51	GLY	0	0.027	0.010	27.073	0.003	0.003	0.000	0.000	0.000
51	B	52	VAL	0	-0.003	-0.008	29.639	-0.001	-0.001	0.000	0.000	0.000
52	B	53	VAL	0	-0.021	-0.015	32.128	0.004	0.004	0.000	0.000	0.000
53	B	54	ALA	0	-0.020	-0.015	33.995	-0.001	-0.001	0.000	0.000	0.000
54	B	55	ASN	0	0.060	0.015	35.849	0.005	0.005	0.000	0.000	0.000
55	B	56	VAL	0	0.039	0.013	32.471	0.000	0.000	0.000	0.000	0.000
56	B	57	THR	0	-0.119	-0.073	35.438	0.001	0.001	0.000	0.000	0.000
57	B	58	ASP	-1	-0.871	-0.935	38.594	-0.013	-0.013	0.000	0.000	0.000
58	B	59	LEU	0	0.006	-0.006	36.289	-0.002	-0.002	0.000	0.000	0.000
59	B	60	GLU	-1	-0.904	-0.950	37.625	-0.022	-0.022	0.000	0.000	0.000
60	B	61	SER	0	-0.001	0.025	37.574	-0.002	-0.002	0.000	0.000	0.000
61	B	62	MET	0	-0.035	-0.007	31.160	-0.003	-0.003	0.000	0.000	0.000
62	B	63	THR	0	-0.006	-0.019	33.343	-0.004	-0.004	0.000	0.000	0.000
63	B	64	ALA	0	0.000	0.011	34.355	-0.004	-0.004	0.000	0.000	0.000
64	B	65	ALA	0	0.038	0.018	31.763	-0.004	-0.004	0.000	0.000	0.000
65	B	66	ALA	0	-0.017	-0.003	29.717	-0.006	-0.006	0.000	0.000	0.000
66	B	67	ALA	0	-0.004	0.001	29.727	-0.008	-0.008	0.000	0.000	0.000
67	B	68	GLU	-1	-0.846	-0.924	30.819	-0.058	-0.058	0.000	0.000	0.000
68	B	69	ILE	0	-0.020	-0.031	25.542	-0.006	-0.006	0.000	0.000	0.000
69	B	70	THR	0	-0.073	-0.046	26.307	-0.011	-0.011	0.000	0.000	0.000
70	B	71	ASP	-1	-0.988	-0.987	26.776	-0.083	-0.083	0.000	0.000	0.000
71	B	72	LYS	1	0.870	0.950	27.481	0.061	0.061	0.000	0.000	0.000
72	B	73	LEU	0	-0.047	-0.020	22.419	-0.010	-0.010	0.000	0.000	0.000
73	B	74	GLY	0	0.004	0.020	22.067	-0.019	-0.019	0.000	0.000	0.000
74	B	75	PRO	0	-0.030	-0.038	21.945	0.009	0.009	0.000	0.000	0.000
75	B	76	VAL	0	0.020	0.025	21.511	-0.013	-0.013	0.000	0.000	0.000
76	B	77	TYR	0	-0.058	-0.024	14.730	-0.004	-0.004	0.000	0.000	0.000
77	B	78	GLY	0	0.019	0.001	19.339	0.015	0.015	0.000	0.000	0.000
78	B	79	VAL	0	0.019	0.013	20.146	-0.003	-0.003	0.000	0.000	0.000
79	B	80	VAL	0	-0.007	-0.013	20.744	0.014	0.014	0.000	0.000	0.000
80	B	81	ALA	0	-0.020	-0.005	23.428	-0.004	-0.004	0.000	0.000	0.000
81	B	82	ASN	0	-0.031	-0.053	25.580	0.018	0.018	0.000	0.000	0.000
82	B	83	ALA	0	-0.029	0.010	27.560	0.004	0.004	0.000	0.000	0.000
83	B	84	GLY	0	-0.019	-0.019	31.093	0.002	0.002	0.000	0.000	0.000
84	B	85	ILE	0	-0.038	-0.015	33.501	0.000	0.000	0.000	0.000	0.000
85	B	86	THR	0	-0.008	-0.017	36.681	0.002	0.002	0.000	0.000	0.000
86	B	87	LYS	1	0.939	0.969	39.087	-0.016	-0.016	0.000	0.000	0.000
87	B	88	ASP	-1	-0.801	-0.900	40.504	0.034	0.034	0.000	0.000	0.000
88	B	89	ASN	0	0.050	0.001	43.302	-0.001	-0.001	0.000	0.000	0.000
89	B	90	PHE	0	-0.049	-0.018	46.038	0.001	0.001	0.000	0.000	0.000
90	B	91	PHE	0	0.056	0.014	46.942	-0.001	-0.001	0.000	0.000	0.000
91	B	92	PRO	0	0.000	-0.005	48.732	-0.001	-0.001	0.000	0.000	0.000
92	B	93	LYS	1	0.897	0.957	50.674	-0.022	-0.022	0.000	0.000	0.000
93	B	94	LEU	0	-0.053	0.001	45.272	-0.001	-0.001	0.000	0.000	0.000
94	B	95	THR	0	0.012	0.003	49.366	-0.001	-0.001	0.000	0.000	0.000
95	B	96	PRO	0	0.057	0.005	48.843	0.001	0.001	0.000	0.000	0.000
96	B	97	ALA	0	0.070	0.051	48.095	0.000	0.000	0.000	0.000	0.000
97	B	98	ASP	-1	-0.835	-0.922	45.780	0.016	0.016	0.000	0.000	0.000
98	B	99	TRP	0	-0.029	-0.019	42.758	0.002	0.002	0.000	0.000	0.000
99	B	100	ASP	-1	-0.893	-0.952	43.418	0.009	0.009	0.000	0.000	0.000
100	B	101	ALA	0	-0.044	-0.019	42.710	-0.001	-0.001	0.000	0.000	0.000
101	B	102	VAL	0	0.012	-0.007	38.920	0.000	0.000	0.000	0.000	0.000
102	B	103	LEU	0	0.018	0.005	38.380	0.001	0.001	0.000	0.000	0.000
103	B	104	ASN	0	-0.016	-0.011	38.759	0.000	0.000	0.000	0.000	0.000
104	B	105	VAL	0	0.023	0.020	35.015	-0.002	-0.002	0.000	0.000	0.000
105	B	106	ASN	0	-0.010	-0.003	34.121	-0.003	-0.003	0.000	0.000	0.000
106	B	107	LEU	0	-0.003	0.003	33.712	0.003	0.003	0.000	0.000	0.000
107	B	108	LYS	1	0.923	0.968	34.721	-0.005	-0.005	0.000	0.000	0.000
108	B	109	GLY	0	0.058	0.031	35.225	-0.003	-0.003	0.000	0.000	0.000
109	B	110	VAL	0	-0.007	0.013	29.495	-0.003	-0.003	0.000	0.000	0.000
110	B	111	ALA	0	0.038	0.007	31.050	-0.003	-0.003	0.000	0.000	0.000
111	B	112	TYR	0	-0.060	-0.045	32.743	-0.004	-0.004	0.000	0.000	0.000
112	B	113	SER	0	0.012	-0.009	29.486	-0.004	-0.004	0.000	0.000	0.000
113	B	114	ILE	0	-0.013	-0.001	27.274	-0.005	-0.005	0.000	0.000	0.000
114	B	115	LYS	1	0.928	0.959	29.336	0.012	0.012	0.000	0.000	0.000
115	B	116	PRO	0	0.015	0.013	31.078	-0.002	-0.002	0.000	0.000	0.000
116	B	117	PHE	0	0.038	0.017	26.299	-0.005	-0.005	0.000	0.000	0.000
117	B	118	ILE	0	-0.028	-0.009	26.754	-0.006	-0.006	0.000	0.000	0.000
118	B	119	GLU	-1	-0.916	-0.951	28.129	-0.040	-0.040	0.000	0.000	0.000
119	B	120	GLY	0	0.052	0.025	27.625	-0.003	-0.003	0.000	0.000	0.000
120	B	121	MET	0	-0.075	-0.035	22.848	-0.004	-0.004	0.000	0.000	0.000
121	B	122	TYR	0	-0.014	-0.016	24.342	-0.002	-0.002	0.000	0.000	0.000
122	B	123	GLU	-1	-0.944	-0.962	26.629	-0.064	-0.064	0.000	0.000	0.000
123	B	124	ARG	1	0.843	0.902	21.992	0.092	0.092	0.000	0.000	0.000
124	B	125	LYS	1	0.892	0.958	21.878	0.052	0.052	0.000	0.000	0.000
125	B	126	ALA	0	0.017	0.011	18.346	-0.008	-0.008	0.000	0.000	0.000
126	B	127	GLY	0	0.041	0.006	19.054	0.000	0.000	0.000	0.000	0.000
127	B	128	SER	0	-0.109	-0.041	16.625	0.018	0.018	0.000	0.000	0.000
128	B	129	ILE	0	0.041	0.011	19.146	-0.005	-0.005	0.000	0.000	0.000
129	B	130	VAL	0	-0.001	-0.011	18.987	0.016	0.016	0.000	0.000	0.000
130	B	131	ALA	0	0.025	0.023	22.281	-0.007	-0.007	0.000	0.000	0.000
131	B	132	ILE	0	-0.008	-0.004	23.315	0.014	0.014	0.000	0.000	0.000
132	B	133	SER	0	-0.045	-0.035	26.304	-0.006	-0.006	0.000	0.000	0.000
133	B	134	SER	0	0.013	-0.001	28.271	-0.004	-0.004	0.000	0.000	0.000
134	B	135	ILE	0	0.049	0.030	30.070	0.000	0.000	0.000	0.000	0.000
135	B	136	SER	0	-0.007	-0.018	31.155	0.000	0.000	0.000	0.000	0.000
136	B	137	GLY	0	-0.027	-0.004	32.846	-0.004	-0.004	0.000	0.000	0.000
137	B	138	GLU	-1	-0.849	-0.920	28.829	0.095	0.095	0.000	0.000	0.000
138	B	139	ARG	1	0.870	0.965	33.116	-0.072	-0.072	0.000	0.000	0.000
139	B	140	GLY	0	0.042	0.033	35.441	-0.004	-0.004	0.000	0.000	0.000
140	B	141	ASN	0	-0.031	-0.045	37.548	0.004	0.004	0.000	0.000	0.000
141	B	142	VAL	0	0.030	0.012	39.543	-0.004	-0.004	0.000	0.000	0.000
142	B	143	GLY	0	-0.032	-0.002	42.348	0.001	0.001	0.000	0.000	0.000
143	B	144	GLN	0	0.021	0.000	36.892	0.002	0.002	0.000	0.000	0.000
144	B	145	THR	0	-0.001	0.004	40.179	0.002	0.002	0.000	0.000	0.000
145	B	146	ASN	0	0.039	0.016	41.610	0.003	0.003	0.000	0.000	0.000
146	B	147	TYR	0	0.021	0.010	32.384	-0.001	-0.001	0.000	0.000	0.000
147	B	148	SER	0	-0.025	-0.001	36.293	0.000	0.000	0.000	0.000	0.000
148	B	149	ALA	0	0.067	0.035	36.356	0.002	0.002	0.000	0.000	0.000
149	B	150	THR	0	-0.048	-0.035	35.967	0.000	0.000	0.000	0.000	0.000
150	B	151	LYS	1	0.888	0.941	30.218	-0.040	-0.040	0.000	0.000	0.000
151	B	152	ALA	0	0.029	0.021	31.675	0.005	0.005	0.000	0.000	0.000
152	B	153	GLY	0	-0.011	-0.005	33.381	0.000	0.000	0.000	0.000	0.000
153	B	154	VAL	0	0.013	0.004	29.502	-0.002	-0.002	0.000	0.000	0.000
154	B	155	ILE	0	0.025	0.021	28.183	0.001	0.001	0.000	0.000	0.000
155	B	156	GLY	0	-0.015	0.000	29.421	0.001	0.001	0.000	0.000	0.000
156	B	157	MET	0	-0.033	-0.016	30.812	-0.003	-0.003	0.000	0.000	0.000
157	B	158	MET	0	0.008	0.000	25.741	-0.005	-0.005	0.000	0.000	0.000
158	B	159	LYS	1	0.929	0.977	26.913	-0.074	-0.074	0.000	0.000	0.000
159	B	160	SER	0	-0.030	-0.012	28.307	-0.001	-0.001	0.000	0.000	0.000
160	B	161	LEU	0	0.043	0.023	26.952	-0.003	-0.003	0.000	0.000	0.000
161	B	162	ALA	0	-0.012	0.004	24.490	-0.005	-0.005	0.000	0.000	0.000
162	B	163	ARG	1	0.891	0.933	25.677	-0.043	-0.043	0.000	0.000	0.000
163	B	164	GLU	-1	-0.966	-0.967	28.174	-0.002	-0.002	0.000	0.000	0.000
164	B	165	GLY	0	0.020	0.006	25.679	-0.005	-0.005	0.000	0.000	0.000
165	B	166	ALA	0	0.047	0.024	23.622	-0.007	-0.007	0.000	0.000	0.000
166	B	167	ARG	1	0.887	0.957	24.165	0.012	0.012	0.000	0.000	0.000
167	B	168	TYR	0	-0.057	-0.035	24.951	-0.006	-0.006	0.000	0.000	0.000
168	B	169	GLY	0	0.009	0.007	20.920	-0.010	-0.010	0.000	0.000	0.000
169	B	170	VAL	0	-0.045	-0.010	19.763	-0.007	-0.007	0.000	0.000	0.000
170	B	171	ARG	1	0.815	0.911	14.749	-0.037	-0.037	0.000	0.000	0.000
171	B	172	ALA	0	0.020	0.020	20.736	-0.009	-0.009	0.000	0.000	0.000
172	B	173	ASN	0	-0.004	-0.004	18.855	0.019	0.019	0.000	0.000	0.000
173	B	174	ALA	0	0.019	0.007	22.204	-0.013	-0.013	0.000	0.000	0.000
174	B	175	VAL	0	0.059	0.043	20.279	0.016	0.016	0.000	0.000	0.000
175	B	176	ALA	0	-0.002	0.001	22.999	-0.016	-0.016	0.000	0.000	0.000
176	B	177	PRO	0	-0.015	-0.003	24.771	0.010	0.010	0.000	0.000	0.000
177	B	178	GLY	0	0.005	-0.009	26.262	-0.008	-0.008	0.000	0.000	0.000
178	B	179	PHE	0	-0.023	-0.004	28.920	-0.006	-0.006	0.000	0.000	0.000
179	B	180	ILE	0	0.003	0.013	25.721	0.008	0.008	0.000	0.000	0.000
180	B	181	ASP	-1	-0.811	-0.888	28.797	0.064	0.064	0.000	0.000	0.000
181	B	182	THR	0	-0.048	-0.024	28.847	-0.003	-0.003	0.000	0.000	0.000
182	B	183	GLU	-1	-0.875	-0.963	30.939	0.019	0.019	0.000	0.000	0.000
183	B	184	MET	0	-0.005	0.016	33.998	-0.002	-0.002	0.000	0.000	0.000
184	B	185	THR	0	-0.047	-0.077	32.320	-0.001	-0.001	0.000	0.000	0.000
185	B	186	LEU	0	-0.017	-0.003	31.917	0.002	0.002	0.000	0.000	0.000
186	B	187	ALA	0	0.017	0.027	35.863	-0.001	-0.001	0.000	0.000	0.000
187	B	188	ILE	0	-0.069	-0.018	37.468	-0.002	-0.002	0.000	0.000	0.000
188	B	189	ARG	1	0.892	0.930	40.403	-0.030	-0.030	0.000	0.000	0.000
189	B	190	GLU	-1	-0.844	-0.925	39.855	0.051	0.051	0.000	0.000	0.000
190	B	191	ASP	-1	-0.848	-0.926	41.505	0.039	0.039	0.000	0.000	0.000
191	B	192	ILE	0	-0.037	-0.025	40.648	0.001	0.001	0.000	0.000	0.000
192	B	193	ARG	1	0.908	0.946	33.317	-0.054	-0.054	0.000	0.000	0.000
193	B	194	GLU	-1	-0.830	-0.880	37.606	0.068	0.068	0.000	0.000	0.000
194	B	195	LYS	1	0.896	0.946	39.318	-0.045	-0.045	0.000	0.000	0.000
195	B	196	ILE	0	0.010	0.008	35.079	0.002	0.002	0.000	0.000	0.000
196	B	197	THR	0	0.023	-0.029	33.522	0.006	0.006	0.000	0.000	0.000
197	B	198	LYS	1	0.847	0.928	34.902	-0.051	-0.051	0.000	0.000	0.000
198	B	199	GLU	-1	-0.966	-0.967	36.079	0.067	0.067	0.000	0.000	0.000
199	B	200	ILE	0	-0.031	-0.002	30.149	0.005	0.005	0.000	0.000	0.000
200	B	201	PRO	0	-0.014	-0.001	30.058	-0.002	-0.002	0.000	0.000	0.000
201	B	202	PHE	0	-0.010	-0.018	23.540	0.002	0.002	0.000	0.000	0.000
202	B	203	ARG	1	0.863	0.942	29.172	-0.088	-0.088	0.000	0.000	0.000
203	B	204	ARG	1	0.823	0.905	22.977	-0.161	-0.161	0.000	0.000	0.000
204	B	205	PHE	0	0.020	0.025	29.650	0.004	0.004	0.000	0.000	0.000
205	B	206	GLY	0	0.011	-0.005	25.916	0.008	0.008	0.000	0.000	0.000
206	B	207	LYS	1	0.956	0.962	23.182	-0.103	-0.103	0.000	0.000	0.000
207	B	208	PRO	0	0.049	0.007	23.563	0.011	0.011	0.000	0.000	0.000
208	B	209	GLU	-1	-0.885	-0.940	17.133	0.117	0.117	0.000	0.000	0.000
209	B	210	GLU	-1	-0.795	-0.883	18.631	0.195	0.195	0.000	0.000	0.000
210	B	211	ILE	0	-0.034	-0.018	19.391	0.017	0.017	0.000	0.000	0.000
211	B	212	ALA	0	0.014	0.012	18.444	0.005	0.005	0.000	0.000	0.000
212	B	213	TRP	0	0.085	0.036	9.990	0.024	0.024	0.000	0.000	0.000
213	B	214	ALA	0	-0.044	-0.009	14.785	0.035	0.035	0.000	0.000	0.000
214	B	215	VAL	0	-0.002	-0.017	16.510	0.001	0.001	0.000	0.000	0.000
215	B	216	ALA	0	0.042	0.031	12.936	-0.018	-0.018	0.000	0.000	0.000
216	B	217	PHE	0	0.011	0.009	10.985	-0.039	-0.039	0.000	0.000	0.000
217	B	218	LEU	0	-0.008	0.037	12.783	-0.016	-0.016	0.000	0.000	0.000
218	B	219	LEU	0	0.034	0.038	14.949	-0.032	-0.032	0.000	0.000	0.000
219	B	220	SER	0	0.057	0.045	8.370	-0.117	-0.117	0.000	0.000	0.000
220	B	221	PRO	0	-0.043	-0.004	10.825	0.054	0.054	0.000	0.000	0.000
221	B	222	VAL	0	-0.023	-0.010	5.206	0.057	0.057	0.000	0.000	0.000
222	B	223	ALA	0	-0.029	-0.026	7.894	0.117	0.117	0.000	0.000	0.000
223	B	224	SER	0	-0.022	-0.061	8.919	0.028	0.028	0.000	0.000	0.000
224	B	225	SER	0	0.011	0.014	11.926	-0.016	-0.016	0.000	0.000	0.000
225	B	226	TYR	0	-0.003	-0.002	13.740	-0.020	-0.020	0.000	0.000	0.000
226	B	227	VAL	0	-0.034	-0.011	15.136	0.008	0.008	0.000	0.000	0.000
227	B	228	THR	0	0.023	-0.003	17.434	-0.020	-0.020	0.000	0.000	0.000
228	B	229	GLY	0	0.034	0.016	20.722	0.002	0.002	0.000	0.000	0.000
229	B	230	GLU	-1	-0.939	-0.973	20.001	0.145	0.145	0.000	0.000	0.000
230	B	231	VAL	0	-0.076	-0.049	22.752	-0.011	-0.011	0.000	0.000	0.000
231	B	232	LEU	0	0.063	0.044	17.411	0.009	0.009	0.000	0.000	0.000
232	B	233	ARG	1	0.826	0.900	21.556	-0.120	-0.120	0.000	0.000	0.000
233	B	234	VAL	0	0.016	0.016	20.734	0.020	0.020	0.000	0.000	0.000
234	B	235	ASN	0	0.002	-0.035	23.346	-0.008	-0.008	0.000	0.000	0.000
235	B	236	GLY	0	0.054	0.038	25.077	-0.009	-0.009	0.000	0.000	0.000
236	B	237	ALA	0	0.012	-0.011	26.382	-0.005	-0.005	0.000	0.000	0.000
237	B	238	HIS	0	-0.057	-0.031	28.309	-0.005	-0.005	0.000	0.000	0.000
238	B	239	HIS	0	0.006	0.006	29.839	-0.008	-0.008	0.000	0.000	0.000
239	B	240	THR	0	0.024	0.025	28.393	0.006	0.006	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:LEU)