FMO DATABASE

FMODB ID: 8NJ9Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2858767.135911
FMO2-HF: Nuclear repulsion	2757461.717155
FMO2-HF: Total energy	-101305.418755
FMO2-MP2: Total energy	-101608.28964

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.
-5.998	-4.733	9.28	-4.35	-6.194	-0.007

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 : -0.005 / q_NPA : -0.024

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	0.024	0.015	3.791	-1.952	-0.057	-0.019	-0.900	-0.976	0.004
4	A	6	THR	0	-0.048	-0.032	5.567	0.542	0.542	0.000	0.000	0.000	0.000
5	A	7	ASP	-1	-0.890	-0.939	8.225	-0.408	-0.408	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.072	-0.022	11.886	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.961	0.978	13.392	0.337	0.337	0.000	0.000	0.000	0.000
8	A	10	PHE	0	0.004	-0.010	17.077	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.030	-0.015	19.672	0.022	0.022	0.000	0.000	0.000	0.000
10	A	12	GLN	0	0.006	-0.004	21.985	0.014	0.014	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.022	0.016	24.321	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	14	THR	0	0.054	-0.017	26.491	0.014	0.014	0.000	0.000	0.000	0.000
13	A	15	PRO	0	-0.015	-0.004	29.550	0.003	0.003	0.000	0.000	0.000	0.000
14	A	16	THR	0	0.056	0.012	30.286	0.004	0.004	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.027	0.022	26.153	0.002	0.002	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.004	0.020	20.119	0.010	0.010	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.008	-0.011	21.054	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.032	-0.012	16.755	0.020	0.020	0.000	0.000	0.000	0.000
19	A	21	GLN	0	0.004	0.015	15.559	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	22	TRP	0	0.008	0.006	9.645	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	23	THR	0	0.054	0.022	9.057	0.028	0.028	0.000	0.000	0.000	0.000
22	A	24	PRO	0	-0.016	-0.007	6.955	-0.238	-0.238	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.012	0.029	1.858	1.230	-1.392	7.595	-2.630	-2.342	-0.008
24	A	26	ASN	0	-0.016	-0.038	3.755	0.015	0.255	-0.002	0.017	-0.255	0.000
25	A	27	VAL	0	-0.004	0.010	2.209	-1.144	-0.472	1.420	-0.481	-1.612	-0.004
26	A	28	GLN	0	-0.030	-0.016	5.538	0.422	0.422	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.019	0.006	6.557	-0.348	-0.348	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.003	0.059	9.091	0.161	0.161	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.012	0.013	10.158	0.156	0.156	0.000	0.000	0.000	0.000
30	A	32	TYR	0	0.010	0.008	7.697	-0.400	-0.400	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.857	0.923	10.723	0.240	0.240	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.007	0.015	11.976	-0.071	-0.071	0.000	0.000	0.000	0.000
33	A	35	ARG	0	0.033	0.020	14.594	0.056	0.056	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.041	-0.017	17.178	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	37	THR	0	0.032	0.007	20.093	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	38	PRO	0	-0.064	-0.021	22.253	0.000	0.000	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.962	0.986	20.224	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.857	-0.938	24.476	0.029	0.029	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.911	0.938	27.820	0.003	0.003	0.000	0.000	0.000	0.000
40	A	42	THR	0	0.034	0.026	28.264	0.004	0.004	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.009	0.000	28.462	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	44	PRO	0	-0.049	-0.035	26.440	0.004	0.004	0.000	0.000	0.000	0.000
43	A	45	MET	0	0.067	0.039	19.315	0.016	0.016	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.876	0.955	21.991	0.139	0.139	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.834	-0.918	16.840	-0.153	-0.153	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.037	-0.024	17.867	0.015	0.015	0.000	0.000	0.000	0.000
47	A	49	ASN	0	0.021	0.002	15.307	-0.055	-0.055	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.009	-0.011	14.421	0.029	0.029	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.052	0.041	14.033	-0.045	-0.045	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.010	-0.014	11.571	-0.087	-0.087	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.899	-0.942	11.390	-0.729	-0.729	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.042	-0.012	12.820	0.106	0.106	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.016	-0.028	11.633	-0.131	-0.131	0.000	0.000	0.000	0.000
54	A	56	SER	0	-0.047	-0.025	13.119	0.051	0.051	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.019	0.021	16.148	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.037	0.015	18.195	0.026	0.026	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.015	0.025	19.581	0.007	0.007	0.000	0.000	0.000	0.000
58	A	60	SER	0	0.023	-0.014	22.396	0.013	0.013	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.033	-0.015	26.221	0.001	0.001	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.062	-0.033	23.964	0.005	0.005	0.000	0.000	0.000	0.000
61	A	63	MET	0	0.005	-0.014	28.156	0.002	0.002	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.034	0.040	30.254	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.039	-0.011	32.053	0.006	0.006	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.046	-0.037	27.890	0.010	0.010	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.886	0.972	24.695	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.036	0.008	22.528	0.008	0.008	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.906	-0.942	17.405	0.037	0.037	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.015	-0.019	15.904	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	71	SER	0	0.000	0.013	12.944	0.033	0.033	0.000	0.000	0.000	0.000
70	A	72	VAL	0	0.014	0.004	10.365	0.008	0.008	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.014	-0.014	8.263	-0.161	-0.161	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.098	0.051	4.782	0.037	0.093	-0.001	-0.007	-0.048	0.000
73	A	75	LEU	0	-0.063	-0.036	6.027	0.191	0.191	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.971	0.930	5.911	0.485	0.485	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.803	-0.898	8.414	-0.112	-0.112	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.065	-0.019	11.207	0.113	0.113	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.012	-0.001	7.265	0.149	0.149	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.055	-0.033	7.196	-0.397	-0.397	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.044	-0.021	2.742	-0.529	0.260	0.288	-0.323	-0.754	0.001
80	A	82	ARG	1	0.942	0.944	4.505	-3.303	-3.068	-0.001	-0.026	-0.207	0.000
81	A	83	PRO	0	0.021	0.010	6.243	-0.710	-0.710	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.029	0.041	9.046	0.143	0.143	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.045	-0.047	9.881	0.070	0.070	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.042	0.017	13.332	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.058	-0.033	16.787	0.018	0.018	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.015	0.026	20.360	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.016	-0.020	23.208	0.015	0.015	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.071	-0.036	26.863	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.001	0.012	28.723	0.009	0.009	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.884	-0.941	31.953	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	93	ASN	0	-0.025	-0.017	35.376	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.002	0.009	37.033	0.003	0.003	0.000	0.000	0.000	0.000
93	A	95	SER	0	-0.057	-0.043	39.163	0.005	0.005	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.027	0.029	42.808	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.004	0.006	45.771	0.002	0.002	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.980	0.956	46.093	0.037	0.037	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.910	0.948	50.827	0.027	0.027	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.063	0.052	52.722	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.960	0.973	54.471	0.028	0.028	0.000	0.000	0.000	0.000
100	A	102	VAL	0	0.017	-0.001	57.072	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.077	-0.048	58.088	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.869	-0.943	60.417	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.027	0.004	61.242	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.005	0.022	63.009	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.906	-0.973	63.895	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	108	THR	0	-0.042	-0.012	61.812	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	THR	0	-0.017	-0.033	58.991	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	ILE	0	0.065	0.017	58.311	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	THR	0	0.028	0.036	56.588	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	112	ILE	0	-0.054	-0.013	53.118	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	SER	0	0.060	0.024	53.476	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	114	TRP	0	-0.078	-0.009	47.117	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.935	0.955	49.572	0.032	0.032	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.004	-0.026	44.333	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.909	0.979	41.313	0.044	0.044	0.000	0.000	0.000	0.000
116	A	118	THR	0	0.031	0.025	42.029	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.791	-0.902	37.854	-0.051	-0.051	0.000	0.000	0.000	0.000
118	A	120	THR	0	-0.002	0.002	33.242	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.051	-0.007	36.369	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	THR	0	0.027	0.004	34.603	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	GLY	0	-0.028	-0.005	37.724	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	124	PHE	0	0.011	0.003	41.268	0.002	0.002	0.000	0.000	0.000	0.000
123	A	125	GLN	0	0.104	0.070	43.214	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.039	-0.027	45.418	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.788	-0.886	48.365	-0.052	-0.052	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.043	-0.023	50.440	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	VAL	0	0.048	0.000	53.712	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	PRO	0	-0.037	0.000	56.299	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.029	0.002	60.065	0.000	0.000	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.060	-0.036	62.144	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.012	0.002	61.462	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	GLN	0	0.101	0.044	59.233	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.058	-0.027	54.277	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.016	0.010	52.499	0.001	0.001	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.014	0.004	52.756	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	138	GLN	0	-0.012	0.005	45.479	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.861	0.926	47.961	0.051	0.051	0.000	0.000	0.000	0.000
138	A	140	THR	0	0.059	0.033	41.864	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.074	-0.028	44.211	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.906	0.958	42.528	0.067	0.067	0.000	0.000	0.000	0.000
141	A	143	PRO	0	0.092	0.024	39.378	0.004	0.004	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.909	-0.955	42.265	-0.063	-0.063	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.009	0.027	44.273	0.003	0.003	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.846	0.917	44.336	0.053	0.053	0.000	0.000	0.000	0.000
145	A	147	SER	0	0.008	-0.023	49.884	0.003	0.003	0.000	0.000	0.000	0.000
146	A	148	TYR	0	0.001	-0.016	50.267	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	149	THR	0	0.096	0.057	52.871	0.002	0.002	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.074	-0.020	53.458	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.024	0.025	54.972	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	GLY	0	0.004	-0.002	55.828	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.080	-0.033	57.062	0.000	0.000	0.000	0.000	0.000	0.000
152	A	154	GLN	0	-0.007	-0.016	60.300	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	PRO	0	0.026	0.003	63.862	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	GLY	0	-0.003	-0.021	66.856	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	THR	0	-0.096	-0.032	62.886	0.001	0.001	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.867	-0.942	63.999	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	159	TYR	0	0.007	-0.015	58.242	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.826	0.909	56.447	0.028	0.028	0.000	0.000	0.000	0.000
159	A	161	ILE	0	0.001	-0.011	53.578	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	162	TYR	0	-0.018	0.004	50.174	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	LEU	0	0.001	0.008	48.154	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	164	TYR	0	-0.019	-0.024	44.007	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.017	-0.052	41.151	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	LEU	0	0.001	-0.005	38.686	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	ASN	0	0.097	0.022	33.583	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.801	-0.880	30.031	-0.132	-0.132	0.000	0.000	0.000	0.000
167	A	169	ASN	0	-0.104	-0.049	30.818	0.010	0.010	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.020	-0.010	34.177	0.005	0.005	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.924	0.931	35.902	0.073	0.073	0.000	0.000	0.000	0.000
170	A	172	SER	0	-0.018	-0.005	39.734	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	SER	0	0.043	0.021	41.951	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	PRO	0	0.002	-0.006	44.860	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	VAL	0	-0.039	0.010	47.984	0.002	0.002	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.014	-0.028	50.947	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	ILE	0	-0.010	-0.009	53.458	0.001	0.001	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.830	-0.888	56.851	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	179	ALA	0	-0.017	-0.012	59.887	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	SER	0	0.016	0.029	61.548	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.044	0.007	62.772	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.063	0.031	65.032	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	ILE	0	0.005	-0.012	67.923	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.679	-0.830	70.050	-0.027	-0.027	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.035	-0.022	71.723	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	PRO	0	-0.027	-0.008	75.254	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.032	-0.025	76.497	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.006	-0.017	78.588	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.028	0.032	81.305	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	ARG	1	0.902	0.949	84.256	0.020	0.020	0.000	0.000	0.000	0.000
189	A	191	PHE	0	0.006	-0.014	87.339	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.036	-0.003	89.503	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.063	0.026	92.859	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	THR	0	-0.059	-0.034	95.823	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	THR	0	0.054	0.032	98.451	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	PRO	0	-0.002	-0.008	101.041	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	ASN	0	0.062	0.022	101.748	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	SER	0	0.025	-0.003	97.944	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.046	-0.017	93.820	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.013	0.024	92.496	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.021	-0.020	88.312	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	SER	0	0.013	0.010	86.869	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	TRP	0	0.007	-0.009	81.660	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	GLN	0	-0.006	0.040	78.284	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	PRO	0	0.008	0.015	77.291	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	PRO	0	0.009	-0.007	73.880	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.900	0.968	66.647	0.030	0.030	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.086	-0.050	70.088	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.932	0.964	68.733	0.027	0.027	0.000	0.000	0.000	0.000
208	A	210	ILE	0	-0.039	-0.019	73.044	0.000	0.000	0.000	0.000	0.000	0.000
209	A	211	THR	0	-0.020	-0.014	75.398	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	GLY	0	-0.014	0.004	78.059	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	TYR	0	-0.007	-0.004	79.751	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.016	0.001	82.022	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	ILE	0	-0.004	-0.005	83.762	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	LYS	1	0.941	0.967	83.280	0.018	0.018	0.000	0.000	0.000	0.000
215	A	217	TYR	0	0.030	0.012	87.805	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.894	-0.930	88.554	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.900	0.968	91.982	0.013	0.013	0.000	0.000	0.000	0.000
218	A	220	PRO	0	0.040	0.017	93.544	0.000	0.000	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.016	0.012	94.078	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	SER	0	-0.049	-0.052	93.860	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	PRO	0	0.005	0.018	91.133	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	PRO	0	0.021	-0.017	87.709	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.935	0.987	90.210	0.013	0.013	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.823	-0.921	86.293	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	227	VAL	0	-0.023	0.008	89.401	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	VAL	0	0.022	-0.015	90.720	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	PRO	0	-0.039	-0.029	90.588	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.849	0.925	83.368	0.016	0.016	0.000	0.000	0.000	0.000
229	A	231	PRO	0	-0.012	0.030	84.967	0.000	0.000	0.000	0.000	0.000	0.000
230	A	232	ARG	1	1.049	1.017	82.947	0.016	0.016	0.000	0.000	0.000	0.000
231	A	233	PRO	0	0.009	-0.012	79.462	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	GLY	0	-0.049	-0.025	80.905	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.040	0.005	82.889	0.000	0.000	0.000	0.000	0.000	0.000
234	A	236	THR	0	0.034	-0.041	83.060	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.897	-0.935	84.658	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	238	ALA	0	-0.027	-0.005	88.111	0.000	0.000	0.000	0.000	0.000	0.000
237	A	239	THR	0	0.001	-0.004	90.448	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	ILE	0	-0.034	-0.006	90.383	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	THR	0	0.010	-0.011	94.408	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.018	0.020	97.732	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.104	-0.046	95.838	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	GLU	-1	-0.794	-0.916	99.648	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	245	PRO	0	0.073	0.040	100.974	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	GLY	0	-0.014	0.023	102.023	0.000	0.000	0.000	0.000	0.000	0.000
245	A	247	THR	0	-0.020	-0.028	97.666	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	GLU	-1	-0.956	-0.997	93.236	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	249	TYR	0	0.042	0.038	93.228	0.000	0.000	0.000	0.000	0.000	0.000
248	A	250	THR	0	-0.019	-0.006	87.254	0.000	0.000	0.000	0.000	0.000	0.000
249	A	251	ILE	0	-0.032	-0.026	86.929	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	TYR	0	-0.004	-0.012	82.980	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	253	VAL	0	0.000	0.016	82.053	0.001	0.001	0.000	0.000	0.000	0.000
252	A	254	ILE	0	-0.030	-0.010	78.211	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	255	ALA	0	0.056	0.015	75.991	0.001	0.001	0.000	0.000	0.000	0.000
254	A	256	LEU	0	0.001	0.014	76.802	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	LYS	1	0.958	0.979	68.534	0.025	0.025	0.000	0.000	0.000	0.000
256	A	258	ASN	0	0.011	-0.007	73.513	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	ASN	0	0.031	0.015	73.651	0.000	0.000	0.000	0.000	0.000	0.000
258	A	260	GLN	0	0.001	0.011	68.301	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	LYS	1	0.949	0.965	73.817	0.020	0.020	0.000	0.000	0.000	0.000
260	A	262	SER	0	-0.005	0.002	73.797	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.811	-0.910	73.580	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	264	PRO	0	-0.065	-0.028	75.425	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	LEU	0	0.012	0.022	78.952	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	ILE	0	-0.023	-0.026	80.431	0.001	0.001	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.031	0.020	83.186	0.000	0.000	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.907	0.974	86.331	0.018	0.018	0.000	0.000	0.000	0.000
267	A	269	LYS	1	0.939	0.975	89.898	0.016	0.016	0.000	0.000	0.000	0.000
268	A	270	LYS	1	0.932	0.977	93.138	0.015	0.015	0.000	0.000	0.000	0.000
269	A	271	THR	0	-0.043	-0.026	96.816	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)