FMO DATABASE

FMODB ID: 52ZJZ

Calculation Name: 3NAP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NAP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9QEY5

Base Structure: X-ray

Registration Date: 2023-06-21

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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3084796.559462
FMO2-HF: Nuclear repulsion	2983080.28596
FMO2-HF: Total energy	-101716.273502
FMO2-MP2: Total energy	-102013.13515

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:1:VAL)

Summations of interaction energy for fragment #1(A:1:VAL)

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.
-9.233	-1.897	7.102	-5.182	-9.257	-0.021

Interaction energy analysis for fragmet #1(A:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / 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	3	PHE	0	0.019	0.009	3.113	0.139	2.354	0.311	-1.055	-1.471	-0.001
4	A	4	ALA	0	-0.033	-0.014	5.478	-0.298	-0.298	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.011	-0.015	6.527	-0.020	-0.020	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.006	0.018	8.353	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.049	0.019	11.890	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.033	-0.031	10.474	0.059	0.059	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.871	0.935	2.226	-2.394	-2.478	1.744	-0.460	-1.201	0.001
10	A	10	ASP	-1	-0.895	-0.940	7.642	0.202	0.202	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.001	0.001	8.438	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.989	0.977	10.977	-0.069	-0.069	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.033	-0.034	13.036	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.043	0.019	8.911	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.018	0.031	7.500	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.016	-0.004	9.385	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.905	-0.944	12.261	-0.087	-0.087	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.019	0.016	9.360	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.837	0.918	7.840	0.053	0.053	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.032	-0.018	2.903	-1.178	-0.365	0.220	-0.254	-0.778	-0.001
21	A	21	ILE	0	0.017	-0.005	3.479	-0.256	0.328	0.009	-0.130	-0.464	0.000
22	A	22	PRO	0	0.000	0.007	2.495	-3.683	-1.860	2.206	-1.602	-2.427	-0.020
23	A	23	GLN	0	0.010	0.007	2.694	-0.795	1.043	2.608	-1.617	-2.829	0.000
24	A	24	ASP	-1	-0.722	-0.815	4.177	-0.383	-0.236	0.004	-0.064	-0.087	0.000
25	A	25	ILE	0	-0.004	-0.009	7.409	0.242	0.242	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.036	-0.048	9.725	-0.091	-0.091	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.053	-0.031	6.431	-0.108	-0.108	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.026	-0.005	7.293	-0.277	-0.277	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.043	0.008	6.751	0.046	0.046	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.898	0.945	8.496	0.058	0.058	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.057	-0.050	11.560	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.095	-0.053	7.319	-0.082	-0.082	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.902	-0.925	12.606	-0.134	-0.134	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.062	-0.036	13.845	0.018	0.018	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.806	-0.908	17.283	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.845	-0.915	20.322	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.047	-0.029	23.666	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.035	0.013	23.200	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.006	-0.005	25.915	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.049	-0.029	27.032	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.877	-0.917	29.462	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.085	-0.038	29.841	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.089	-0.031	28.752	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.024	0.015	31.468	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.988	-0.995	31.205	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.827	0.872	21.373	0.014	0.014	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.035	0.000	27.258	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.007	-0.005	22.607	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.021	-0.015	23.747	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.052	0.014	24.093	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.020	-0.015	28.216	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.807	-0.901	28.141	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.034	0.010	29.806	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.029	-0.011	32.056	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.880	0.968	34.342	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.953	0.997	35.508	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.022	-0.005	38.056	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.024	0.008	39.468	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.024	-0.018	41.676	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.835	0.908	41.541	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.040	0.009	44.844	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.005	0.015	48.346	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.021	-0.003	51.856	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.872	-0.941	54.823	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.909	-0.946	57.961	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.838	0.917	59.021	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.020	-0.036	59.910	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.017	0.002	53.385	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.017	0.019	53.988	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.006	-0.040	46.406	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.014	0.005	47.182	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.003	-0.009	46.262	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.040	-0.053	41.154	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.021	0.045	41.907	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.031	-0.040	37.499	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.790	-0.858	38.773	0.017	0.017	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.035	0.022	36.671	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.001	-0.005	40.420	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.006	0.029	41.298	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.003	-0.012	40.974	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.034	-0.012	43.074	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.026	0.007	42.265	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.003	-0.003	44.334	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.031	0.013	45.196	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.030	-0.011	47.247	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.818	-0.922	50.839	0.024	0.024	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.819	0.883	53.580	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.008	0.035	51.754	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.006	0.016	50.210	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.001	0.007	44.530	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	TRP	0	-0.004	-0.024	38.948	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.001	-0.001	45.597	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.006	-0.012	42.107	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.004	0.002	45.775	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.030	-0.008	45.585	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.978	0.998	44.153	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.008	-0.052	44.603	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.002	0.012	45.461	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.008	-0.020	43.151	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.008	0.000	37.825	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.018	0.008	38.710	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.013	0.006	34.306	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.002	0.004	34.406	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.006	-0.015	35.084	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.035	-0.027	33.527	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.036	-0.018	29.074	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.042	-0.006	30.283	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.020	-0.006	32.016	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.033	0.007	26.705	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.050	-0.032	25.376	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.047	0.041	29.274	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.023	-0.017	30.068	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.032	0.007	32.116	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.882	0.957	33.523	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.052	0.026	36.050	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.022	0.004	38.584	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.040	-0.018	39.662	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.787	0.872	39.841	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.015	0.001	43.989	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.835	0.903	44.891	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.013	0.001	48.211	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.027	0.018	50.663	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.019	0.021	53.022	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.009	-0.014	56.693	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.021	58.239	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.002	0.007	60.362	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.815	-0.921	62.030	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	GLN	0	0.022	0.007	65.534	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.023	-0.011	67.516	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.874	0.945	67.058	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.026	0.025	63.555	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.034	-0.017	61.750	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.006	-0.005	56.274	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.882	-0.920	58.631	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.042	-0.025	51.985	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.044	0.017	55.422	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.051	-0.025	50.224	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.019	-0.004	53.189	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.007	-0.026	52.830	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	MET	0	0.000	0.026	54.827	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.017	-0.018	55.067	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.881	-0.938	55.467	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	GLN	0	0.049	0.040	54.815	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.029	0.025	53.040	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.010	-0.027	45.922	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.041	-0.043	48.760	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.020	-0.002	49.136	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.799	0.903	52.605	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.058	0.046	56.390	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.039	-0.036	59.404	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.794	-0.882	60.871	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.054	-0.025	59.657	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.007	-0.012	63.950	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.014	-0.020	65.361	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.863	-0.909	60.716	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.014	-0.012	62.536	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	CYS	0	-0.063	-0.039	62.728	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.031	0.024	58.250	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.050	-0.023	54.211	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.051	0.034	56.290	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.010	0.012	53.349	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.038	-0.060	56.610	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.783	-0.863	53.594	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.035	0.004	57.650	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.024	-0.008	55.423	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.019	0.012	59.432	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.028	-0.023	60.624	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.733	0.863	51.770	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.019	0.016	56.337	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.034	-0.030	49.946	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.006	0.009	52.840	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.852	-0.906	47.991	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.031	0.017	48.717	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.020	0.011	43.996	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.002	-0.012	45.253	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.015	0.019	44.405	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	TYR	0	0.007	-0.010	38.952	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.006	-0.019	43.086	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.045	0.035	41.478	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.877	0.927	44.349	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.007	0.006	40.131	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.017	-0.011	36.459	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.033	0.010	33.595	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.010	0.023	36.432	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.002	-0.011	35.777	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.002	-0.006	33.235	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.042	-0.025	36.263	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.025	0.028	39.002	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.017	-0.004	40.484	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.003	0.006	43.268	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.033	-0.028	46.554	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.004	-0.014	49.708	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.007	-0.004	51.796	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.051	-0.020	49.827	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.090	0.084	51.783	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.066	-0.050	50.404	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.050	0.010	50.663	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.000	0.015	45.339	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.022	0.010	43.723	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.024	-0.013	40.032	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.001	0.008	40.757	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.003	0.014	41.940	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.034	-0.004	45.033	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.016	-0.003	48.080	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.057	0.014	48.437	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	TYR	0	0.030	0.023	45.901	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.901	0.952	52.300	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.043	-0.023	51.722	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.060	0.042	56.353	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.004	0.018	59.329	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.007	-0.009	61.328	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.000	0.002	59.189	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.038	-0.045	61.106	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.060	0.042	57.179	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.004	0.015	54.245	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.012	0.021	48.618	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.008	0.002	48.774	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.060	0.008	45.199	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	HIS	0	0.014	0.030	41.272	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.000	-0.021	39.106	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.023	0.020	36.236	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.019	0.011	38.204	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.829	-0.947	37.409	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.884	-0.930	36.422	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.060	-0.011	34.224	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.877	0.931	27.235	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.033	0.044	29.780	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.006	-0.010	27.741	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	PHE	0	-0.016	-0.020	25.647	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.002	0.002	21.162	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.045	-0.017	24.285	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.000	-0.004	24.043	0.006	0.006	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.023	-0.006	24.973	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.019	0.027	27.104	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.014	-0.003	30.765	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.034	-0.021	32.079	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.024	0.016	34.047	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.002	-0.002	35.082	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.059	0.017	35.991	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	THR	0	0.007	-0.008	37.159	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.024	0.012	38.669	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.001	0.019	40.397	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.906	0.948	43.011	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.855	-0.917	42.382	0.035	0.035	0.000	0.000	0.000	0.000
245	A	245	ASN	0	-0.011	-0.025	45.331	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.009	0.003	43.861	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.010	0.018	48.595	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.031	-0.017	50.912	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.034	-0.004	52.769	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.030	-0.015	52.094	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.006	-0.004	48.282	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.001	-0.007	50.231	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.026	0.004	44.857	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	0.005	-0.004	47.830	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.005	0.004	41.732	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.019	0.022	45.009	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	0.012	-0.001	44.841	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.051	0.016	47.320	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.013	0.005	49.321	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ASN	0	-0.062	-0.040	48.240	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	PHE	0	-0.038	-0.008	51.565	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	TYR	0	-0.004	-0.012	53.375	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.058	-0.009	54.912	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	SER	0	0.014	0.019	56.583	0.001	0.001	0.000	0.000	0.000	0.000

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