FMO DATABASE

FMODB ID: LZ529

Calculation Name: 1NRI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NRI

Chain ID: A

ChEMBL ID:

UniProt ID: P44862

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	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	248
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2847592.070914
FMO2-HF: Nuclear repulsion	2753211.481055
FMO2-HF: Total energy	-94380.589859
FMO2-MP2: Total energy	-94649.788851

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(A:9:LEU)

Summations of interaction energy for fragment #1(A:9: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.
-6.239	-0.773	2.388	-2.481	-5.371	-0.003

Interaction energy analysis for fragmet #1(A:9:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.007

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	A	11	THR	0	-0.028	-0.010	3.218	-2.362	0.278	-0.004	-1.248	-1.387	0.001
4	A	12	LEU	0	-0.015	0.010	2.403	-0.980	0.368	1.159	-0.743	-1.764	-0.002
5	A	13	ILE	0	0.056	0.027	4.829	-0.083	-0.057	-0.001	-0.003	-0.022	0.000
6	A	14	THR	0	-0.034	-0.050	5.442	0.124	0.124	0.000	0.000	0.000	0.000
7	A	15	GLU	-1	-0.885	-0.917	2.326	-3.104	-1.947	1.235	-0.461	-1.931	-0.002
8	A	16	GLN	0	-0.015	-0.002	4.840	0.246	0.325	-0.001	-0.003	-0.075	0.000
9	A	17	ARG	1	0.904	0.955	7.449	0.125	0.125	0.000	0.000	0.000	0.000
10	A	18	ASN	0	0.000	-0.005	10.365	0.052	0.052	0.000	0.000	0.000	0.000
11	A	19	PRO	0	-0.004	-0.015	13.457	0.034	0.034	0.000	0.000	0.000	0.000
12	A	20	ASN	0	-0.030	-0.007	16.371	0.043	0.043	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.001	-0.018	15.056	0.011	0.011	0.000	0.000	0.000	0.000
14	A	22	VAL	0	-0.056	-0.026	15.551	0.006	0.006	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.895	-0.949	17.085	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	24	ILE	0	0.052	0.028	16.910	0.004	0.004	0.000	0.000	0.000	0.000
17	A	25	ASP	-1	-0.883	-0.925	18.982	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	26	ARG	1	0.810	0.890	19.896	0.028	0.028	0.000	0.000	0.000	0.000
19	A	27	GLN	0	-0.043	-0.010	21.675	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	28	SER	0	0.022	0.005	25.195	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	29	THR	0	0.046	0.000	26.318	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	30	LEU	0	-0.003	0.003	26.936	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.768	-0.843	25.159	-0.086	-0.086	0.000	0.000	0.000	0.000
24	A	32	ILE	0	0.010	0.012	21.477	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	33	VAL	0	-0.004	-0.010	22.997	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	34	ARG	1	0.793	0.872	25.139	0.086	0.086	0.000	0.000	0.000	0.000
27	A	35	LEU	0	0.012	0.010	19.845	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	36	MET	0	-0.043	-0.021	19.602	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	37	ASN	0	0.010	-0.009	21.537	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	38	GLU	-1	-0.869	-0.937	23.168	-0.108	-0.108	0.000	0.000	0.000	0.000
31	A	39	GLU	-1	-0.798	-0.882	17.445	-0.245	-0.245	0.000	0.000	0.000	0.000
32	A	40	ASP	-1	-0.904	-0.962	20.274	-0.213	-0.213	0.000	0.000	0.000	0.000
33	A	41	LYS	1	0.771	0.880	21.617	0.111	0.111	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.006	0.004	18.865	0.008	0.008	0.000	0.000	0.000	0.000
35	A	43	VAL	0	-0.019	-0.005	18.555	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	44	PRO	0	0.000	-0.014	20.892	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	45	LEU	0	0.055	0.040	22.680	0.003	0.003	0.000	0.000	0.000	0.000
38	A	46	ALA	0	0.002	0.019	18.358	0.000	0.000	0.000	0.000	0.000	0.000
39	A	47	ILE	0	-0.015	-0.015	20.402	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	48	GLU	-1	-0.938	-0.971	22.623	-0.120	-0.120	0.000	0.000	0.000	0.000
41	A	49	SER	0	-0.064	-0.047	21.217	0.010	0.010	0.000	0.000	0.000	0.000
42	A	50	CYS	0	-0.070	-0.020	20.051	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	51	LEU	0	0.003	0.010	22.756	0.005	0.005	0.000	0.000	0.000	0.000
44	A	52	PRO	0	0.001	-0.002	25.558	0.006	0.006	0.000	0.000	0.000	0.000
45	A	53	GLN	0	0.040	0.020	22.177	0.009	0.009	0.000	0.000	0.000	0.000
46	A	54	ILE	0	0.001	-0.004	22.870	0.001	0.001	0.000	0.000	0.000	0.000
47	A	55	SER	0	-0.054	-0.036	25.702	0.006	0.006	0.000	0.000	0.000	0.000
48	A	56	LEU	0	0.046	0.028	26.876	0.004	0.004	0.000	0.000	0.000	0.000
49	A	57	ALA	0	-0.008	-0.015	25.039	0.004	0.004	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.019	-0.005	27.143	0.005	0.005	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.879	-0.926	30.032	-0.091	-0.091	0.000	0.000	0.000	0.000
52	A	60	GLN	0	-0.035	-0.029	29.266	0.007	0.007	0.000	0.000	0.000	0.000
53	A	61	ILE	0	-0.010	0.003	26.474	0.003	0.003	0.000	0.000	0.000	0.000
54	A	62	VAL	0	-0.017	0.002	30.860	0.005	0.005	0.000	0.000	0.000	0.000
55	A	63	GLN	0	0.007	0.009	34.127	0.003	0.003	0.000	0.000	0.000	0.000
56	A	64	ALA	0	0.018	0.016	31.745	0.005	0.005	0.000	0.000	0.000	0.000
57	A	65	PHE	0	-0.026	-0.019	31.313	0.003	0.003	0.000	0.000	0.000	0.000
58	A	66	GLN	0	-0.046	-0.027	35.542	0.004	0.004	0.000	0.000	0.000	0.000
59	A	67	GLN	0	-0.081	-0.043	36.596	0.007	0.007	0.000	0.000	0.000	0.000
60	A	68	GLY	0	-0.048	-0.010	37.890	0.002	0.002	0.000	0.000	0.000	0.000
61	A	69	GLY	0	-0.022	0.005	33.493	0.000	0.000	0.000	0.000	0.000	0.000
62	A	70	ARG	1	0.697	0.794	30.834	0.085	0.085	0.000	0.000	0.000	0.000
63	A	71	LEU	0	0.014	0.015	25.473	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	72	ILE	0	-0.021	-0.015	24.080	0.001	0.001	0.000	0.000	0.000	0.000
65	A	73	TYR	0	-0.002	-0.030	21.186	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	74	ILE	0	-0.007	0.006	17.865	0.008	0.008	0.000	0.000	0.000	0.000
67	A	75	GLY	0	0.060	0.025	15.428	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	76	ALA	0	0.056	0.021	12.272	0.027	0.027	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.018	0.010	13.647	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	78	THR	0	-0.015	-0.026	14.178	0.029	0.029	0.000	0.000	0.000	0.000
71	A	79	SER	0	0.035	0.009	13.345	0.008	0.008	0.000	0.000	0.000	0.000
72	A	80	GLY	0	0.047	0.022	15.475	0.022	0.022	0.000	0.000	0.000	0.000
73	A	81	ARG	1	0.803	0.899	17.468	0.226	0.226	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.020	-0.006	17.453	0.019	0.019	0.000	0.000	0.000	0.000
75	A	83	GLY	0	0.065	0.038	19.831	0.013	0.013	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.023	-0.017	21.609	0.015	0.015	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.050	-0.009	23.331	0.011	0.011	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.720	-0.830	24.390	-0.130	-0.130	0.000	0.000	0.000	0.000
79	A	87	ALA	0	0.048	0.025	25.842	0.010	0.010	0.000	0.000	0.000	0.000
80	A	88	SER	0	-0.112	-0.067	27.694	0.011	0.011	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.767	-0.882	27.845	-0.122	-0.122	0.000	0.000	0.000	0.000
82	A	90	CYS	0	-0.001	0.021	29.709	0.007	0.007	0.000	0.000	0.000	0.000
83	A	91	PRO	0	0.016	0.015	32.459	0.006	0.006	0.000	0.000	0.000	0.000
84	A	92	PRO	0	-0.041	-0.015	33.884	0.006	0.006	0.000	0.000	0.000	0.000
85	A	93	THR	0	-0.048	-0.046	33.846	0.005	0.005	0.000	0.000	0.000	0.000
86	A	94	PHE	0	0.065	0.024	32.406	0.002	0.002	0.000	0.000	0.000	0.000
87	A	95	GLY	0	0.038	0.042	37.690	0.002	0.002	0.000	0.000	0.000	0.000
88	A	96	VAL	0	-0.031	-0.017	34.851	0.003	0.003	0.000	0.000	0.000	0.000
89	A	97	SER	0	0.040	0.009	37.085	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	98	THR	0	0.042	0.011	33.452	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.852	-0.907	32.345	-0.087	-0.087	0.000	0.000	0.000	0.000
92	A	100	MET	0	-0.012	0.005	32.242	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	101	VAL	0	0.037	0.013	27.884	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	102	LYS	1	0.801	0.894	27.474	0.097	0.097	0.000	0.000	0.000	0.000
95	A	103	GLY	0	0.017	0.015	23.726	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	104	ILE	0	-0.020	-0.001	20.735	0.010	0.010	0.000	0.000	0.000	0.000
97	A	105	ILE	0	-0.050	-0.029	17.717	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	106	ALA	0	0.024	0.011	15.206	0.016	0.016	0.000	0.000	0.000	0.000
99	A	107	GLY	0	0.013	-0.010	17.125	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.016	0.019	19.402	0.014	0.014	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.860	-0.958	22.005	-0.119	-0.119	0.000	0.000	0.000	0.000
102	A	110	CYS	0	-0.047	-0.023	22.333	0.000	0.000	0.000	0.000	0.000	0.000
103	A	111	ALA	0	0.055	0.043	18.004	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	112	ILE	0	-0.002	0.014	19.190	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	113	ARG	1	0.894	0.952	21.750	0.100	0.100	0.000	0.000	0.000	0.000
106	A	114	HIS	0	-0.016	-0.008	19.561	0.006	0.006	0.000	0.000	0.000	0.000
107	A	115	PRO	0	-0.017	-0.025	14.704	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	116	VAL	0	-0.007	0.005	15.800	0.023	0.023	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.849	-0.930	13.054	-0.173	-0.173	0.000	0.000	0.000	0.000
110	A	118	GLY	0	0.014	0.009	12.229	0.013	0.013	0.000	0.000	0.000	0.000
111	A	119	ALA	0	-0.035	-0.014	13.280	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.802	-0.888	7.985	-0.590	-0.590	0.000	0.000	0.000	0.000
113	A	121	ASP	-1	-0.801	-0.902	8.240	-0.465	-0.465	0.000	0.000	0.000	0.000
114	A	122	ASN	0	-0.018	-0.004	11.255	0.046	0.046	0.000	0.000	0.000	0.000
115	A	123	THR	0	0.002	-0.014	13.914	0.005	0.005	0.000	0.000	0.000	0.000
116	A	124	LYS	1	0.944	0.973	16.236	0.067	0.067	0.000	0.000	0.000	0.000
117	A	125	ALA	0	0.023	0.012	18.510	0.005	0.005	0.000	0.000	0.000	0.000
118	A	126	VAL	0	0.049	0.040	17.657	0.010	0.010	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.004	0.006	19.953	0.006	0.006	0.000	0.000	0.000	0.000
120	A	128	ASN	0	-0.055	-0.029	22.872	0.006	0.006	0.000	0.000	0.000	0.000
121	A	129	ASP	-1	-0.821	-0.883	20.883	-0.129	-0.129	0.000	0.000	0.000	0.000
122	A	130	LEU	0	0.004	0.006	21.838	0.005	0.005	0.000	0.000	0.000	0.000
123	A	131	GLN	0	-0.015	-0.016	25.318	0.008	0.008	0.000	0.000	0.000	0.000
124	A	132	SER	0	-0.085	-0.042	27.116	0.006	0.006	0.000	0.000	0.000	0.000
125	A	133	ILE	0	-0.015	-0.003	26.754	0.004	0.004	0.000	0.000	0.000	0.000
126	A	134	HIS	0	-0.017	-0.009	30.077	0.002	0.002	0.000	0.000	0.000	0.000
127	A	135	PHE	0	-0.014	0.006	26.091	0.001	0.001	0.000	0.000	0.000	0.000
128	A	136	SER	0	-0.016	-0.029	29.217	0.006	0.006	0.000	0.000	0.000	0.000
129	A	137	LYS	1	0.868	0.908	30.086	0.064	0.064	0.000	0.000	0.000	0.000
130	A	138	ASN	0	-0.005	-0.003	31.307	0.002	0.002	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.767	-0.821	29.116	-0.088	-0.088	0.000	0.000	0.000	0.000
132	A	140	VAL	0	0.020	0.007	25.538	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	141	LEU	0	-0.049	-0.011	20.428	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	142	VAL	0	0.013	-0.002	20.416	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	143	GLY	0	0.009	-0.005	17.090	0.000	0.000	0.000	0.000	0.000	0.000
136	A	144	ILE	0	-0.041	-0.019	15.484	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	145	ALA	0	0.018	-0.018	10.375	0.002	0.002	0.000	0.000	0.000	0.000
138	A	146	ALA	0	0.012	0.018	9.536	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.036	0.016	5.460	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	148	GLY	0	0.047	0.021	7.011	-0.139	-0.139	0.000	0.000	0.000	0.000
141	A	149	ARG	1	0.846	0.891	4.147	0.593	0.809	0.000	-0.023	-0.192	0.000
142	A	150	THR	0	-0.022	-0.033	7.609	0.006	0.006	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.005	0.007	8.195	0.060	0.060	0.000	0.000	0.000	0.000
144	A	152	TYR	0	-0.076	-0.052	11.366	0.035	0.035	0.000	0.000	0.000	0.000
145	A	153	VAL	0	0.030	0.002	12.977	0.030	0.030	0.000	0.000	0.000	0.000
146	A	154	ILE	0	-0.010	0.017	10.243	0.022	0.022	0.000	0.000	0.000	0.000
147	A	155	ALA	0	0.015	0.010	14.289	0.029	0.029	0.000	0.000	0.000	0.000
148	A	156	GLY	0	0.017	-0.002	17.070	0.022	0.022	0.000	0.000	0.000	0.000
149	A	157	LEU	0	-0.014	-0.006	15.502	0.017	0.017	0.000	0.000	0.000	0.000
150	A	158	GLN	0	0.012	0.003	15.721	0.034	0.034	0.000	0.000	0.000	0.000
151	A	159	TYR	0	0.004	0.019	19.891	0.021	0.021	0.000	0.000	0.000	0.000
152	A	160	ALA	0	0.025	0.003	22.394	0.012	0.012	0.000	0.000	0.000	0.000
153	A	161	LYS	1	0.907	0.953	22.182	0.129	0.129	0.000	0.000	0.000	0.000
154	A	162	SER	0	-0.057	-0.040	23.480	0.012	0.012	0.000	0.000	0.000	0.000
155	A	163	LEU	0	-0.067	-0.024	25.882	0.009	0.009	0.000	0.000	0.000	0.000
156	A	164	GLY	0	-0.038	-0.011	27.476	0.007	0.007	0.000	0.000	0.000	0.000
157	A	165	ALA	0	-0.021	-0.002	26.558	0.005	0.005	0.000	0.000	0.000	0.000
158	A	166	LEU	0	0.002	0.018	26.141	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	167	THR	0	-0.052	-0.051	21.308	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	168	ILE	0	0.019	0.011	21.106	0.000	0.000	0.000	0.000	0.000	0.000
161	A	169	SER	0	-0.007	-0.024	15.706	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	170	ILE	0	-0.004	0.000	16.317	0.008	0.008	0.000	0.000	0.000	0.000
163	A	171	ALA	0	-0.018	-0.007	11.354	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	172	SER	0	-0.010	-0.036	10.694	0.065	0.065	0.000	0.000	0.000	0.000
165	A	173	ASN	0	-0.034	-0.030	6.666	-0.039	-0.039	0.000	0.000	0.000	0.000
166	A	174	PRO	0	0.005	0.006	9.891	0.048	0.048	0.000	0.000	0.000	0.000
167	A	175	LYS	1	0.896	0.929	11.088	0.152	0.152	0.000	0.000	0.000	0.000
168	A	176	SER	0	-0.027	0.002	10.252	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.812	-0.932	10.560	-0.227	-0.227	0.000	0.000	0.000	0.000
170	A	178	MET	0	-0.054	-0.022	11.765	0.033	0.033	0.000	0.000	0.000	0.000
171	A	179	ALA	0	-0.025	0.008	13.862	0.042	0.042	0.000	0.000	0.000	0.000
172	A	180	GLU	-1	-0.984	-0.987	15.207	-0.155	-0.155	0.000	0.000	0.000	0.000
173	A	181	ILE	0	-0.072	-0.030	14.890	0.031	0.031	0.000	0.000	0.000	0.000
174	A	182	ALA	0	-0.039	-0.010	18.337	0.021	0.021	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.824	-0.883	20.124	-0.116	-0.116	0.000	0.000	0.000	0.000
176	A	184	ILE	0	-0.036	-0.018	22.331	0.005	0.005	0.000	0.000	0.000	0.000
177	A	185	ALA	0	0.028	0.027	17.537	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	186	ILE	0	-0.019	-0.019	18.366	0.016	0.016	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.751	-0.871	13.714	-0.419	-0.419	0.000	0.000	0.000	0.000
180	A	188	THR	0	0.048	0.020	15.550	0.021	0.021	0.000	0.000	0.000	0.000
181	A	189	ILE	0	-0.061	-0.029	12.670	-0.044	-0.044	0.000	0.000	0.000	0.000
182	A	190	VAL	0	0.003	-0.001	13.906	0.035	0.035	0.000	0.000	0.000	0.000
183	A	191	GLY	0	0.027	0.029	13.482	0.033	0.033	0.000	0.000	0.000	0.000
184	A	192	PRO	0	0.005	-0.005	10.653	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	193	GLU	-1	-0.701	-0.834	10.849	-0.344	-0.344	0.000	0.000	0.000	0.000
186	A	194	ILE	0	0.010	0.008	12.395	0.005	0.005	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.018	0.011	11.133	0.041	0.041	0.000	0.000	0.000	0.000
188	A	196	THR	0	0.018	-0.015	6.632	0.020	0.020	0.000	0.000	0.000	0.000
189	A	197	GLY	0	0.106	0.065	6.686	0.040	0.040	0.000	0.000	0.000	0.000
190	A	198	SER	0	-0.087	-0.026	7.359	0.062	0.062	0.000	0.000	0.000	0.000
191	A	199	SER	0	0.019	-0.021	8.365	0.068	0.068	0.000	0.000	0.000	0.000
192	A	200	ARG	1	0.868	0.927	11.038	0.287	0.287	0.000	0.000	0.000	0.000
193	A	201	LEU	0	-0.024	0.005	14.076	0.040	0.040	0.000	0.000	0.000	0.000
194	A	202	LYS	1	0.850	0.922	14.955	0.353	0.353	0.000	0.000	0.000	0.000
195	A	203	SER	0	-0.021	-0.024	12.312	0.001	0.001	0.000	0.000	0.000	0.000
196	A	204	GLY	0	-0.012	0.006	14.425	0.018	0.018	0.000	0.000	0.000	0.000
197	A	205	THR	0	-0.020	-0.017	16.350	0.032	0.032	0.000	0.000	0.000	0.000
198	A	206	ALA	0	0.038	0.008	16.970	0.019	0.019	0.000	0.000	0.000	0.000
199	A	207	GLN	0	0.043	0.036	12.916	0.026	0.026	0.000	0.000	0.000	0.000
200	A	208	LYS	1	0.800	0.880	18.526	0.163	0.163	0.000	0.000	0.000	0.000
201	A	209	MET	0	-0.030	-0.005	21.781	0.014	0.014	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.048	0.021	20.123	0.013	0.013	0.000	0.000	0.000	0.000
203	A	211	LEU	0	-0.030	-0.013	19.980	0.012	0.012	0.000	0.000	0.000	0.000
204	A	212	ASN	0	-0.008	-0.020	23.700	0.010	0.010	0.000	0.000	0.000	0.000
205	A	213	MET	0	-0.037	0.000	26.104	0.010	0.010	0.000	0.000	0.000	0.000
206	A	214	LEU	0	0.007	0.005	23.126	0.008	0.008	0.000	0.000	0.000	0.000
207	A	215	THR	0	0.007	0.021	27.430	0.011	0.011	0.000	0.000	0.000	0.000
208	A	216	THR	0	-0.044	-0.032	29.831	0.010	0.010	0.000	0.000	0.000	0.000
209	A	217	ALA	0	0.007	0.007	31.301	0.007	0.007	0.000	0.000	0.000	0.000
210	A	218	SER	0	0.022	-0.018	30.919	0.007	0.007	0.000	0.000	0.000	0.000
211	A	219	MET	0	-0.017	-0.013	33.146	0.008	0.008	0.000	0.000	0.000	0.000
212	A	220	ILE	0	-0.016	-0.016	35.561	0.005	0.005	0.000	0.000	0.000	0.000
213	A	221	LEU	0	-0.012	-0.005	34.751	0.005	0.005	0.000	0.000	0.000	0.000
214	A	222	LEU	0	-0.055	-0.019	36.444	0.004	0.004	0.000	0.000	0.000	0.000
215	A	223	GLY	0	-0.019	0.001	39.473	0.003	0.003	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.760	0.883	38.365	0.068	0.068	0.000	0.000	0.000	0.000
217	A	225	CYS	0	-0.061	-0.044	39.447	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	226	TYR	0	-0.056	-0.027	41.528	0.002	0.002	0.000	0.000	0.000	0.000
219	A	227	GLU	-1	-0.855	-0.917	44.612	-0.050	-0.050	0.000	0.000	0.000	0.000
220	A	228	ASN	0	-0.018	-0.012	40.845	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	229	LEU	0	-0.029	-0.006	41.250	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	230	MET	0	0.048	0.044	37.470	0.001	0.001	0.000	0.000	0.000	0.000
223	A	231	VAL	0	0.007	-0.023	41.276	0.001	0.001	0.000	0.000	0.000	0.000
224	A	232	ASP	-1	-0.843	-0.894	40.635	-0.060	-0.060	0.000	0.000	0.000	0.000
225	A	233	VAL	0	-0.045	-0.022	40.566	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	234	GLN	0	-0.015	-0.018	38.660	0.006	0.006	0.000	0.000	0.000	0.000
227	A	235	ALA	0	-0.017	-0.012	41.160	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.001	-0.005	39.365	0.003	0.003	0.000	0.000	0.000	0.000
229	A	237	ASN	0	0.003	-0.014	39.918	0.001	0.001	0.000	0.000	0.000	0.000
230	A	238	GLU	-1	-0.773	-0.873	43.625	-0.047	-0.047	0.000	0.000	0.000	0.000
231	A	239	LYS	1	0.958	0.991	37.902	0.070	0.070	0.000	0.000	0.000	0.000
232	A	240	LEU	0	-0.005	0.002	38.931	0.000	0.000	0.000	0.000	0.000	0.000
233	A	241	LYS	1	0.891	0.931	43.292	0.047	0.047	0.000	0.000	0.000	0.000
234	A	242	ALA	0	-0.030	-0.017	46.911	0.001	0.001	0.000	0.000	0.000	0.000
235	A	243	ARG	1	0.878	0.925	38.078	0.070	0.070	0.000	0.000	0.000	0.000
236	A	244	ALA	0	0.076	0.041	45.594	0.000	0.000	0.000	0.000	0.000	0.000
237	A	245	VAL	0	0.007	-0.003	46.907	0.001	0.001	0.000	0.000	0.000	0.000
238	A	246	ARG	1	0.887	0.932	46.356	0.051	0.051	0.000	0.000	0.000	0.000
239	A	247	ILE	0	-0.013	0.010	43.419	0.000	0.000	0.000	0.000	0.000	0.000
240	A	306	VAL	0	0.054	0.027	47.983	0.000	0.000	0.000	0.000	0.000	0.000
241	A	249	MET	0	-0.095	-0.066	51.365	0.001	0.001	0.000	0.000	0.000	0.000
242	A	250	GLN	0	-0.034	-0.011	46.243	0.000	0.000	0.000	0.000	0.000	0.000
243	A	251	ALA	0	0.034	0.025	49.466	0.000	0.000	0.000	0.000	0.000	0.000
244	A	252	THR	0	-0.035	-0.014	51.088	0.001	0.001	0.000	0.000	0.000	0.000
245	A	253	ASP	-1	-0.868	-0.925	54.879	-0.038	-0.038	0.000	0.000	0.000	0.000
246	A	254	CYS	0	-0.064	-0.008	55.585	0.001	0.001	0.000	0.000	0.000	0.000
247	A	255	ASN	0	-0.050	-0.041	57.036	0.000	0.000	0.000	0.000	0.000	0.000
248	A	256	LYS	1	0.983	1.004	51.391	0.042	0.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:LEU)