FMO DATABASE

FMODB ID: N23NQ

Calculation Name: 1FNH-A-Xray372

Preferred Name: Fibronectin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1FNH

Chain ID: A

ChEMBL ID: CHEMBL3810

UniProt ID: P02751

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	269
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2856368.87745
FMO2-HF: Nuclear repulsion	2755060.613237
FMO2-HF: Total energy	-101308.264212
FMO2-MP2: Total energy	-101610.637717

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:3:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
-7.989	-4.336	4.295	-2.891	-5.057	-0.005

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.038

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	5	PRO	0	0.016	0.010	3.791	-2.083	-0.292	-0.022	-0.818	-0.951	0.003
4	A	6	THR	0	-0.031	-0.038	5.542	0.325	0.325	0.000	0.000	0.000	0.000
5	A	7	ASP	-1	-0.887	-0.933	8.208	-0.476	-0.476	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.025	-0.002	11.870	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.956	0.980	13.373	0.280	0.280	0.000	0.000	0.000	0.000
8	A	10	PHE	0	0.001	-0.009	17.106	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.047	-0.019	19.880	0.013	0.013	0.000	0.000	0.000	0.000
10	A	12	GLN	0	-0.012	-0.011	22.339	0.011	0.011	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.027	0.011	24.227	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	14	THR	0	0.027	-0.003	26.584	0.008	0.008	0.000	0.000	0.000	0.000
13	A	15	PRO	0	-0.003	0.005	29.550	0.004	0.004	0.000	0.000	0.000	0.000
14	A	16	THR	0	0.058	0.020	30.382	0.007	0.007	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.035	0.014	26.227	0.003	0.003	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.006	0.020	20.272	0.005	0.005	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.001	-0.009	21.352	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.028	-0.011	16.956	0.014	0.014	0.000	0.000	0.000	0.000
19	A	21	GLN	0	0.016	0.013	15.924	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	22	TRP	0	-0.003	-0.015	9.568	0.008	0.008	0.000	0.000	0.000	0.000
21	A	23	THR	0	0.029	0.021	9.218	0.065	0.065	0.000	0.000	0.000	0.000
22	A	24	PRO	0	-0.009	-0.005	7.296	-0.202	-0.202	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.001	0.028	2.033	-0.010	-0.460	3.655	-1.395	-1.809	-0.007
24	A	26	ASN	0	-0.029	-0.040	3.934	-0.060	0.095	-0.002	0.013	-0.166	0.000
25	A	27	VAL	0	-0.012	-0.002	2.449	-1.242	-0.287	0.538	-0.310	-1.184	-0.003
26	A	28	GLN	0	-0.023	-0.007	6.017	0.373	0.373	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.011	0.001	7.258	-0.258	-0.258	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.014	-0.012	9.250	0.101	0.101	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.000	0.019	10.091	0.110	0.110	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.017	-0.007	7.814	-0.258	-0.258	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.853	0.911	10.873	-0.140	-0.140	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.011	0.013	12.192	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	35	ARG	0	0.045	0.044	14.812	0.046	0.046	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.027	-0.020	17.463	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	37	THR	0	0.006	-0.013	20.379	0.003	0.003	0.000	0.000	0.000	0.000
36	A	38	PRO	0	-0.046	-0.021	22.580	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.879	0.936	20.258	-0.103	-0.103	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.832	-0.905	24.430	0.067	0.067	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.919	0.945	27.768	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	42	THR	0	0.035	0.025	28.327	0.007	0.007	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.017	0.002	28.806	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	44	PRO	0	-0.040	-0.035	26.803	0.006	0.006	0.000	0.000	0.000	0.000
43	A	45	MET	0	0.049	0.056	19.592	0.015	0.015	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.886	0.954	22.298	0.052	0.052	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.802	-0.911	17.168	0.057	0.057	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.047	-0.025	18.120	0.003	0.003	0.000	0.000	0.000	0.000
47	A	49	ASN	0	-0.017	-0.016	15.358	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.009	-0.005	14.188	0.008	0.008	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.068	0.047	14.033	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.012	-0.004	11.575	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.892	-0.953	11.569	-0.573	-0.573	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.029	-0.009	13.069	0.082	0.082	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.019	-0.008	11.926	-0.099	-0.099	0.000	0.000	0.000	0.000
54	A	56	SER	0	-0.058	-0.031	13.434	0.053	0.053	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.000	0.012	16.494	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.052	0.018	18.499	0.016	0.016	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.012	0.025	19.705	0.009	0.009	0.000	0.000	0.000	0.000
58	A	60	SER	0	0.020	-0.014	22.537	0.009	0.009	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.009	0.000	26.365	0.005	0.005	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.057	-0.029	23.981	0.007	0.007	0.000	0.000	0.000	0.000
61	A	63	MET	0	-0.008	-0.014	28.376	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.046	0.037	30.309	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.048	-0.023	31.996	0.006	0.006	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.053	-0.031	27.803	0.009	0.009	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.850	0.930	24.742	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.021	0.004	22.548	0.011	0.011	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.823	-0.897	17.555	0.142	0.142	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.015	-0.019	16.098	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.011	0.011	13.097	0.035	0.035	0.000	0.000	0.000	0.000
70	A	72	VAL	0	0.015	0.003	10.473	0.001	0.001	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.004	-0.012	8.554	-0.068	-0.068	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.074	0.049	4.777	-0.091	-0.038	-0.001	-0.007	-0.045	0.000
73	A	75	LEU	0	-0.052	-0.034	6.241	0.491	0.491	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.939	0.941	6.212	0.095	0.095	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.725	-0.851	8.425	0.025	0.025	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.056	-0.006	11.327	0.106	0.106	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.028	0.000	7.841	0.129	0.129	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.048	-0.032	7.500	-0.364	-0.364	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.036	-0.012	3.110	-0.597	0.334	0.128	-0.352	-0.707	0.002
80	A	82	ARG	1	0.955	0.948	4.622	-3.469	-3.251	-0.001	-0.022	-0.195	0.000
81	A	83	PRO	0	0.018	0.015	6.189	-0.599	-0.599	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.019	0.030	8.744	0.064	0.064	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.043	-0.047	9.859	0.037	0.037	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.041	0.014	13.307	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.054	-0.029	16.769	0.021	0.021	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.008	0.015	20.338	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.004	-0.010	23.189	0.015	0.015	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.058	-0.037	26.841	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.018	0.000	28.723	0.006	0.006	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.882	-0.938	31.953	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	93	ASN	0	-0.035	-0.030	35.376	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.001	0.012	37.033	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	SER	0	-0.046	-0.034	39.163	0.004	0.004	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.005	0.024	42.808	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.029	0.005	45.801	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.963	0.956	46.525	0.019	0.019	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.921	0.952	50.899	0.015	0.015	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.053	0.046	52.759	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.967	0.977	54.658	0.016	0.016	0.000	0.000	0.000	0.000
100	A	102	VAL	0	0.028	0.011	57.398	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.073	-0.046	58.928	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.870	-0.928	60.783	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.025	-0.005	61.606	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.003	0.017	63.361	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.890	-0.970	64.248	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	108	THR	0	-0.016	0.004	62.081	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	THR	0	-0.021	-0.034	59.420	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	ILE	0	0.063	0.017	58.804	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	THR	0	0.031	0.036	56.952	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	112	ILE	0	-0.061	-0.024	52.638	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	SER	0	0.054	0.023	53.848	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	114	TRP	0	-0.064	-0.012	47.398	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.930	0.955	49.816	0.019	0.019	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.019	-0.007	44.414	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.825	0.924	40.471	0.023	0.023	0.000	0.000	0.000	0.000
116	A	118	THR	0	0.014	0.005	42.097	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.754	-0.871	37.907	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	120	THR	0	0.009	0.008	33.265	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.038	-0.012	36.648	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	THR	0	0.033	-0.002	34.647	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	GLY	0	-0.009	0.003	38.086	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	124	PHE	0	-0.008	-0.004	41.631	0.002	0.002	0.000	0.000	0.000	0.000
123	A	125	GLN	0	0.069	0.040	43.399	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.036	-0.029	45.788	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.749	-0.838	47.756	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.026	-0.013	50.630	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	VAL	0	0.040	-0.005	53.890	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	PRO	0	-0.031	0.010	56.390	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.020	-0.005	60.153	0.000	0.000	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.047	-0.025	62.254	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.037	0.016	61.532	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	GLN	0	0.025	0.005	59.435	0.001	0.001	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.027	-0.012	54.442	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.010	0.013	52.454	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.038	-0.008	52.929	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	138	GLN	0	-0.022	-0.017	45.314	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.868	0.929	48.296	0.032	0.032	0.000	0.000	0.000	0.000
138	A	140	THR	0	0.037	0.026	42.134	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.046	-0.030	44.570	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.935	0.978	43.025	0.047	0.047	0.000	0.000	0.000	0.000
141	A	143	PRO	0	0.096	0.034	39.623	0.003	0.003	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.925	-0.967	42.621	-0.046	-0.046	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.003	0.010	44.617	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.829	0.914	44.395	0.038	0.038	0.000	0.000	0.000	0.000
145	A	147	SER	0	0.058	0.011	50.242	0.002	0.002	0.000	0.000	0.000	0.000
146	A	148	TYR	0	-0.032	-0.026	51.091	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	149	THR	0	0.072	0.043	53.228	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.063	-0.020	53.633	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.033	0.028	55.325	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	GLY	0	0.016	0.009	56.179	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.083	-0.031	57.432	0.000	0.000	0.000	0.000	0.000	0.000
152	A	154	GLN	0	0.011	-0.008	60.656	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	PRO	0	0.029	0.000	64.198	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.001	-0.003	67.215	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	THR	0	-0.027	0.018	63.170	0.001	0.001	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.841	-0.931	64.176	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	159	TYR	0	0.019	-0.015	58.130	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.826	0.902	56.623	0.014	0.014	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.019	-0.018	53.831	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	162	TYR	0	0.003	0.010	50.354	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.001	0.001	48.611	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	164	TYR	0	-0.040	-0.036	44.226	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.012	-0.042	41.171	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.007	-0.003	39.014	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	ASN	0	0.046	0.015	33.852	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.761	-0.846	30.578	-0.084	-0.084	0.000	0.000	0.000	0.000
167	A	169	ASN	0	-0.142	-0.083	31.485	0.007	0.007	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.009	0.001	34.231	0.005	0.005	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.936	0.950	36.028	0.041	0.041	0.000	0.000	0.000	0.000
170	A	172	SER	0	-0.014	0.000	39.853	0.002	0.002	0.000	0.000	0.000	0.000
171	A	173	SER	0	0.048	0.022	41.959	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	PRO	0	-0.001	-0.008	44.930	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	VAL	0	-0.040	-0.002	48.033	0.002	0.002	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.015	-0.024	50.983	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	ILE	0	-0.012	-0.010	53.587	0.001	0.001	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.829	-0.874	56.998	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	179	ALA	0	-0.003	0.001	60.061	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	SER	0	0.022	0.013	61.828	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.034	-0.007	62.873	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.036	0.030	65.399	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	ILE	0	0.013	-0.004	68.287	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.757	-0.868	70.261	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.012	-0.007	72.077	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	PRO	0	-0.018	0.000	75.603	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.019	-0.020	76.831	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.005	-0.010	78.930	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.031	0.036	81.642	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	ARG	1	0.903	0.950	84.597	0.013	0.013	0.000	0.000	0.000	0.000
189	A	191	PHE	0	0.013	-0.016	87.676	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.035	-0.004	89.816	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.057	0.026	93.197	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	THR	0	-0.051	-0.033	96.167	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	THR	0	0.020	0.006	98.794	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	PRO	0	0.012	0.003	101.388	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	ASN	0	0.058	0.023	102.091	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.008	-0.006	98.332	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.002	-0.003	93.854	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.013	0.021	93.029	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.015	-0.014	88.639	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	SER	0	0.021	0.009	87.076	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	TRP	0	0.007	-0.001	82.142	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	GLN	0	0.000	0.022	78.571	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	PRO	0	0.011	0.017	77.883	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	PRO	0	-0.003	0.001	74.204	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.891	0.939	68.263	0.020	0.020	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.067	-0.034	70.362	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.915	0.962	69.426	0.016	0.016	0.000	0.000	0.000	0.000
208	A	210	ILE	0	-0.043	-0.023	73.205	0.000	0.000	0.000	0.000	0.000	0.000
209	A	211	THR	0	0.000	-0.021	75.613	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	GLY	0	-0.003	-0.008	78.209	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	TYR	0	-0.016	-0.013	79.430	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.026	0.002	82.451	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	ILE	0	0.001	-0.003	84.125	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	LYS	1	0.893	0.958	84.591	0.012	0.012	0.000	0.000	0.000	0.000
215	A	217	TYR	0	0.026	0.006	88.166	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.842	-0.887	88.528	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.859	0.928	92.339	0.008	0.008	0.000	0.000	0.000	0.000
218	A	220	PRO	0	0.019	0.008	93.892	0.000	0.000	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.022	0.011	94.445	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	SER	0	-0.023	-0.043	94.212	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	PRO	0	0.012	0.025	91.373	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	PRO	0	0.006	-0.017	87.848	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.912	0.979	90.572	0.009	0.009	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.787	-0.880	86.289	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	227	VAL	0	-0.018	0.007	89.764	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	VAL	0	0.020	-0.020	91.082	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	PRO	0	-0.028	-0.021	90.888	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.814	0.886	84.215	0.009	0.009	0.000	0.000	0.000	0.000
229	A	231	PRO	0	0.005	0.022	85.761	0.000	0.000	0.000	0.000	0.000	0.000
230	A	232	ARG	1	1.038	1.017	83.507	0.009	0.009	0.000	0.000	0.000	0.000
231	A	233	PRO	0	0.012	0.000	79.580	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	GLY	0	-0.061	-0.028	81.084	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.045	-0.009	83.009	0.000	0.000	0.000	0.000	0.000	0.000
234	A	236	THR	0	0.030	-0.003	83.319	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.896	-0.965	84.972	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	238	ALA	0	-0.017	0.000	88.462	0.000	0.000	0.000	0.000	0.000	0.000
237	A	239	THR	0	-0.008	-0.009	90.803	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	ILE	0	-0.019	-0.004	90.517	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	THR	0	0.003	-0.010	94.765	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.015	0.018	98.093	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.076	-0.029	95.920	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	GLU	-1	-0.737	-0.840	100.005	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	245	PRO	0	0.091	0.049	101.324	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	GLY	0	-0.012	0.006	102.363	0.000	0.000	0.000	0.000	0.000	0.000
245	A	247	THR	0	-0.019	-0.007	98.042	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	GLU	-1	-0.881	-0.937	93.781	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	249	TYR	0	0.012	-0.004	93.593	0.000	0.000	0.000	0.000	0.000	0.000
248	A	250	THR	0	-0.022	-0.009	87.585	0.000	0.000	0.000	0.000	0.000	0.000
249	A	251	ILE	0	-0.030	-0.027	87.245	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	TYR	0	-0.029	-0.062	83.246	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	253	VAL	0	-0.009	0.017	82.411	0.001	0.001	0.000	0.000	0.000	0.000
252	A	254	ILE	0	-0.017	0.002	78.740	0.000	0.000	0.000	0.000	0.000	0.000
253	A	255	ALA	0	0.039	0.007	76.400	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	LEU	0	0.033	0.019	77.114	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	LYS	1	0.867	0.938	68.393	0.014	0.014	0.000	0.000	0.000	0.000
256	A	258	ASN	0	-0.022	-0.010	73.722	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	ASN	0	0.013	0.011	74.107	0.000	0.000	0.000	0.000	0.000	0.000
258	A	260	GLN	0	0.012	0.009	68.594	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	LYS	1	0.967	0.983	74.183	0.012	0.012	0.000	0.000	0.000	0.000
260	A	262	SER	0	-0.021	-0.006	74.164	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.834	-0.919	73.850	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	264	PRO	0	-0.042	-0.022	75.782	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	LEU	0	-0.005	0.013	79.303	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	ILE	0	0.001	-0.018	80.780	0.001	0.001	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.040	0.020	83.532	0.000	0.000	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.877	0.943	86.673	0.013	0.013	0.000	0.000	0.000	0.000
267	A	269	LYS	1	0.939	0.987	90.239	0.011	0.011	0.000	0.000	0.000	0.000
268	A	270	LYS	1	0.866	0.926	93.477	0.011	0.011	0.000	0.000	0.000	0.000
269	A	271	THR	0	-0.033	-0.024	97.156	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)