FMO DATABASE

FMODB ID: J2MQ9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2852423.041256
FMO2-HF: Nuclear repulsion	2751112.511204
FMO2-HF: Total energy	-101310.530052
FMO2-MP2: Total energy	-101612.502003

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.
-7.308	-3.547	2.436	-2.006	-4.193	-0.002

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 : -0.020 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	PRO	0	0.006	0.004	3.856	-2.029	-0.412	-0.010	-0.741	-0.866	0.003
4	A	6	THR	0	-0.012	-0.025	5.675	0.300	0.300	0.000	0.000	0.000	0.000
5	A	7	ASP	-1	-0.856	-0.893	8.256	-0.507	-0.507	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.055	-0.012	11.772	0.018	0.018	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.920	0.972	13.430	0.286	0.286	0.000	0.000	0.000	0.000
8	A	10	PHE	0	0.020	-0.004	17.182	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.078	-0.035	20.062	0.002	0.002	0.000	0.000	0.000	0.000
10	A	12	GLN	0	-0.023	-0.018	22.675	0.009	0.009	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.023	0.003	24.625	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	14	THR	0	0.023	-0.003	27.018	0.007	0.007	0.000	0.000	0.000	0.000
13	A	15	PRO	0	-0.006	0.008	29.989	0.004	0.004	0.000	0.000	0.000	0.000
14	A	16	THR	0	0.038	0.012	30.826	0.006	0.006	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.034	-0.002	26.764	0.001	0.001	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.001	0.019	20.747	0.006	0.006	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.017	0.001	21.470	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.004	0.001	17.106	0.018	0.018	0.000	0.000	0.000	0.000
19	A	21	GLN	0	0.029	0.011	16.062	0.002	0.002	0.000	0.000	0.000	0.000
20	A	22	TRP	0	0.015	-0.004	9.775	0.043	0.043	0.000	0.000	0.000	0.000
21	A	23	THR	0	0.001	-0.009	8.638	0.048	0.048	0.000	0.000	0.000	0.000
22	A	24	PRO	0	-0.007	-0.011	7.735	-0.210	-0.210	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.008	0.022	2.236	-0.318	-0.098	1.600	-0.677	-1.143	-0.002
24	A	26	ASN	0	-0.017	-0.018	4.309	0.055	0.206	-0.001	-0.006	-0.145	0.000
25	A	27	VAL	0	-0.045	-0.022	2.581	-1.182	-0.246	0.830	-0.365	-1.401	-0.003
26	A	28	GLN	0	0.001	-0.008	5.678	0.321	0.321	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.006	0.007	7.283	-0.274	-0.274	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.034	-0.044	9.544	0.111	0.111	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.000	0.008	10.472	0.123	0.123	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.012	-0.003	7.896	-0.298	-0.298	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.862	0.927	11.348	-0.071	-0.071	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.009	-0.003	12.537	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	35	ARG	0	0.042	0.031	14.855	0.037	0.037	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.018	-0.009	17.670	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	37	THR	0	0.020	-0.008	20.702	0.000	0.000	0.000	0.000	0.000	0.000
36	A	38	PRO	0	-0.033	-0.017	22.749	0.001	0.001	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.858	0.931	20.699	-0.113	-0.113	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.799	-0.894	24.866	0.071	0.071	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.919	0.948	28.358	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	42	THR	0	0.051	0.044	28.726	0.005	0.005	0.000	0.000	0.000	0.000
41	A	43	GLY	0	-0.016	-0.023	29.242	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	44	PRO	0	-0.013	-0.010	27.125	0.005	0.005	0.000	0.000	0.000	0.000
43	A	45	MET	0	0.036	0.036	19.836	0.011	0.011	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.853	0.927	22.905	0.048	0.048	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.798	-0.889	17.085	0.020	0.020	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.031	-0.018	18.238	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	ASN	0	-0.024	-0.021	15.367	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.018	-0.014	14.737	0.017	0.017	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.067	0.042	14.642	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.006	-0.002	12.196	-0.055	-0.055	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.878	-0.941	11.559	-0.547	-0.547	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.073	-0.035	12.940	0.050	0.050	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.038	0.002	11.825	-0.094	-0.094	0.000	0.000	0.000	0.000
54	A	56	SER	0	-0.048	-0.024	13.333	0.050	0.050	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.008	0.004	16.074	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.016	0.007	18.114	0.018	0.018	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.007	0.008	20.290	0.003	0.003	0.000	0.000	0.000	0.000
58	A	60	SER	0	0.053	0.018	23.218	0.011	0.011	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.004	0.005	26.793	0.003	0.003	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.034	-0.012	24.479	0.006	0.006	0.000	0.000	0.000	0.000
61	A	63	MET	0	0.000	0.006	28.885	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.075	0.041	30.511	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.034	-0.006	32.609	0.006	0.006	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.036	-0.017	28.061	0.009	0.009	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.829	0.908	24.963	-0.049	-0.049	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.000	-0.021	22.759	0.010	0.010	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.830	-0.899	17.850	0.150	0.150	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.021	-0.019	16.366	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.019	-0.001	13.236	0.041	0.041	0.000	0.000	0.000	0.000
70	A	72	VAL	0	0.019	0.009	10.586	0.012	0.012	0.000	0.000	0.000	0.000
71	A	73	TYR	0	0.017	0.004	8.425	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.069	0.034	5.126	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.044	-0.012	6.617	0.387	0.387	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.913	0.941	6.652	0.291	0.291	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.760	-0.851	8.490	-0.117	-0.117	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.054	-0.024	11.889	0.104	0.104	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.007	0.019	7.788	0.126	0.126	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.034	-0.023	7.618	-0.367	-0.367	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.041	-0.015	3.340	-0.053	0.560	0.018	-0.192	-0.440	0.000
80	A	82	ARG	1	0.969	0.961	4.721	-3.280	-3.056	-0.001	-0.025	-0.198	0.000
81	A	83	PRO	0	0.000	0.011	6.305	-0.581	-0.581	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.028	0.028	8.790	0.093	0.093	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.039	-0.043	9.823	0.039	0.039	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.024	0.009	13.345	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.036	-0.018	16.783	0.019	0.019	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.003	0.013	20.507	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.015	-0.021	23.428	0.015	0.015	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.035	-0.013	27.123	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.012	-0.012	29.082	0.007	0.007	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.832	-0.922	32.344	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	93	ASN	0	-0.032	-0.038	35.685	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.008	0.017	37.456	0.002	0.002	0.000	0.000	0.000	0.000
93	A	95	SER	0	-0.011	-0.026	39.204	0.003	0.003	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.012	0.011	42.864	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.016	0.009	46.212	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.959	0.957	46.888	0.018	0.018	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.923	0.938	51.386	0.014	0.014	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.033	0.037	52.648	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.945	0.969	54.610	0.016	0.016	0.000	0.000	0.000	0.000
100	A	102	VAL	0	0.048	0.028	57.474	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.085	-0.042	59.062	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.856	-0.930	61.109	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.022	-0.002	61.874	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.028	0.043	63.500	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.813	-0.911	63.924	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	108	THR	0	-0.050	-0.020	62.106	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	THR	0	-0.054	-0.044	59.670	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	ILE	0	0.035	0.005	58.916	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.043	0.002	57.252	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	112	ILE	0	0.008	0.005	52.546	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	SER	0	0.051	0.006	54.124	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	114	TRP	0	-0.054	-0.014	47.550	0.002	0.002	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.942	0.977	49.743	0.018	0.018	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.029	0.002	44.178	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.795	0.899	40.059	0.023	0.023	0.000	0.000	0.000	0.000
116	A	118	THR	0	0.007	0.006	42.015	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.768	-0.880	38.174	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	120	THR	0	-0.005	0.004	33.405	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.030	-0.015	36.537	0.001	0.001	0.000	0.000	0.000	0.000
120	A	122	THR	0	0.030	-0.001	34.437	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	123	GLY	0	-0.018	-0.010	37.868	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	124	PHE	0	0.005	0.007	41.394	0.003	0.003	0.000	0.000	0.000	0.000
123	A	125	GLN	0	0.026	0.019	43.473	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	126	VAL	0	0.008	-0.006	45.749	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.750	-0.847	48.118	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.001	0.008	51.082	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	VAL	0	0.028	-0.002	54.044	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	PRO	0	-0.047	-0.012	56.456	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.017	0.006	60.182	0.000	0.000	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.064	-0.030	62.741	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.052	0.024	61.954	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	GLN	0	0.007	-0.007	60.003	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.021	-0.019	54.747	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.007	0.010	52.523	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.037	-0.013	52.977	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	138	GLN	0	-0.023	-0.014	45.267	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.821	0.905	48.527	0.033	0.033	0.000	0.000	0.000	0.000
138	A	140	THR	0	0.053	0.019	42.374	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.037	-0.008	45.243	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.921	0.963	42.896	0.048	0.048	0.000	0.000	0.000	0.000
141	A	143	PRO	0	0.043	0.021	39.482	0.003	0.003	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.840	-0.911	42.497	-0.044	-0.044	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.007	0.008	44.663	0.003	0.003	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.776	0.864	44.117	0.036	0.036	0.000	0.000	0.000	0.000
145	A	147	SER	0	0.030	0.006	50.084	0.002	0.002	0.000	0.000	0.000	0.000
146	A	148	TYR	0	0.003	-0.012	51.086	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	149	THR	0	0.043	0.028	53.201	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	ILE	0	0.007	0.011	53.476	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.017	0.000	55.065	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	GLY	0	0.034	0.016	55.759	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.038	-0.003	57.394	0.000	0.000	0.000	0.000	0.000	0.000
152	A	154	GLN	0	0.018	0.002	60.301	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	PRO	0	0.022	0.009	63.949	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.012	0.010	67.103	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	THR	0	-0.013	0.014	63.784	0.001	0.001	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.819	-0.912	64.199	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	159	TYR	0	0.019	0.001	58.432	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.864	0.921	56.710	0.015	0.015	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.016	-0.009	53.818	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	162	TYR	0	-0.001	0.008	50.527	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.002	-0.004	48.673	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	164	TYR	0	-0.049	-0.045	44.506	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.001	-0.019	41.240	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.019	0.000	38.893	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	ASN	0	0.073	0.021	33.932	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.780	-0.852	30.617	-0.084	-0.084	0.000	0.000	0.000	0.000
167	A	169	ASN	0	-0.098	-0.081	31.531	0.006	0.006	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.040	0.005	34.591	0.005	0.005	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.925	0.954	36.283	0.044	0.044	0.000	0.000	0.000	0.000
170	A	172	SER	0	0.001	0.005	40.077	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	SER	0	0.031	0.007	42.166	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	PRO	0	-0.008	0.008	45.033	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	VAL	0	-0.044	-0.013	48.063	0.002	0.002	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.006	-0.019	51.002	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	ILE	0	-0.018	-0.013	53.966	0.001	0.001	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.814	-0.869	57.193	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	179	ALA	0	-0.016	-0.010	60.292	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	SER	0	0.010	0.002	62.041	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.037	-0.025	62.838	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.023	0.016	65.243	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.024	-0.016	68.560	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.738	-0.855	70.227	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.007	-0.003	71.936	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	PRO	0	-0.004	0.004	75.468	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.014	-0.009	76.783	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.013	-0.027	78.885	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.026	0.026	81.710	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	ARG	1	0.893	0.949	84.774	0.014	0.014	0.000	0.000	0.000	0.000
189	A	191	PHE	0	0.035	-0.004	88.046	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.024	0.002	89.682	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.048	0.026	93.177	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	THR	0	-0.042	-0.020	96.242	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	THR	0	0.011	-0.001	98.634	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	PRO	0	0.019	-0.003	101.166	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	ASN	0	0.065	0.030	102.422	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.022	-0.011	98.466	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	LEU	0	0.001	-0.004	93.925	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.012	0.015	93.233	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.032	-0.024	88.761	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	SER	0	0.016	0.011	87.141	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	TRP	0	0.021	0.007	81.909	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	GLN	0	0.010	0.033	78.677	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	PRO	0	0.031	0.014	77.701	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	PRO	0	-0.020	-0.011	74.004	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.873	0.930	68.610	0.020	0.020	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.009	0.000	70.287	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.886	0.939	69.840	0.017	0.017	0.000	0.000	0.000	0.000
208	A	210	ILE	0	-0.033	-0.004	72.935	0.000	0.000	0.000	0.000	0.000	0.000
209	A	211	THR	0	-0.003	-0.025	75.651	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	GLY	0	-0.022	-0.017	78.290	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	TYR	0	-0.023	-0.002	79.364	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.040	-0.002	82.416	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	ILE	0	0.029	0.009	84.060	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	LYS	1	0.835	0.937	84.625	0.012	0.012	0.000	0.000	0.000	0.000
215	A	217	TYR	0	0.040	0.009	88.050	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.775	-0.868	88.380	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.894	0.934	92.340	0.008	0.008	0.000	0.000	0.000	0.000
218	A	220	PRO	0	0.015	0.009	93.969	0.000	0.000	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.034	0.012	94.824	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	SER	0	-0.086	-0.052	94.945	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	PRO	0	0.039	0.018	91.546	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	PRO	0	-0.037	-0.017	87.842	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.938	0.984	90.823	0.009	0.009	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.794	-0.875	86.397	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	227	VAL	0	-0.020	-0.012	89.918	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	VAL	0	0.020	-0.002	90.439	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	PRO	0	-0.030	-0.024	91.098	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.813	0.886	84.687	0.009	0.009	0.000	0.000	0.000	0.000
229	A	231	PRO	0	0.010	0.017	85.485	0.000	0.000	0.000	0.000	0.000	0.000
230	A	232	ARG	1	1.051	1.020	84.292	0.009	0.009	0.000	0.000	0.000	0.000
231	A	233	PRO	0	0.001	-0.009	79.591	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	GLY	0	-0.039	-0.015	80.993	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.035	0.004	82.931	0.000	0.000	0.000	0.000	0.000	0.000
234	A	236	THR	0	0.008	-0.027	83.000	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.889	-0.957	84.662	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	238	ALA	0	-0.003	0.009	88.125	0.000	0.000	0.000	0.000	0.000	0.000
237	A	239	THR	0	-0.010	-0.004	90.792	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	ILE	0	-0.004	0.011	90.526	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	THR	0	-0.002	-0.017	94.596	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.013	0.014	97.843	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.072	-0.020	96.104	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	GLU	-1	-0.733	-0.831	100.116	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	245	PRO	0	0.087	0.035	101.611	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	GLY	0	0.004	0.021	102.519	0.000	0.000	0.000	0.000	0.000	0.000
245	A	247	THR	0	-0.018	-0.008	97.960	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	GLU	-1	-0.858	-0.914	93.784	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	249	TYR	0	-0.020	-0.027	93.718	0.000	0.000	0.000	0.000	0.000	0.000
248	A	250	THR	0	-0.026	-0.016	87.739	0.000	0.000	0.000	0.000	0.000	0.000
249	A	251	ILE	0	-0.024	-0.023	87.408	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	TYR	0	-0.025	-0.054	83.056	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	253	VAL	0	0.000	0.012	82.216	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	ILE	0	-0.013	0.002	78.663	0.000	0.000	0.000	0.000	0.000	0.000
253	A	255	ALA	0	0.048	0.024	76.764	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	LEU	0	-0.006	-0.006	77.276	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	LYS	1	0.835	0.888	68.524	0.015	0.015	0.000	0.000	0.000	0.000
256	A	258	ASN	0	-0.004	-0.007	74.010	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	ASN	0	0.032	0.017	74.370	0.000	0.000	0.000	0.000	0.000	0.000
258	A	260	GLN	0	-0.021	0.006	68.489	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	LYS	1	0.958	0.970	73.894	0.013	0.013	0.000	0.000	0.000	0.000
260	A	262	SER	0	-0.019	-0.010	74.077	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.846	-0.923	73.829	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	264	PRO	0	-0.081	-0.035	75.746	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	LEU	0	0.026	0.025	79.315	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	ILE	0	-0.023	-0.017	80.724	0.001	0.001	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.023	0.012	83.486	0.000	0.000	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.851	0.917	86.612	0.012	0.012	0.000	0.000	0.000	0.000
267	A	269	LYS	1	0.892	0.955	90.343	0.011	0.011	0.000	0.000	0.000	0.000
268	A	270	LYS	1	0.881	0.937	93.717	0.011	0.011	0.000	0.000	0.000	0.000
269	A	271	THR	0	-0.033	-0.017	97.452	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)