FMO DATABASE

FMODB ID: 6Y35Z

Calculation Name: 3NAP-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NAP

Chain ID: C

ChEMBL ID:

UniProt ID: Q9QEY5

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	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	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3350617.913949
FMO2-HF: Nuclear repulsion	3243424.785541
FMO2-HF: Total energy	-107193.128408
FMO2-MP2: Total energy	-107511.290312

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(C:1:SER)

Summations of interaction energy for fragment #1(C:1:SER)

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.
-4.416	-0.331	0.338	-2.179	-2.245	0.011

Interaction energy analysis for fragmet #1(C:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.018

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	C	3	PRO	0	0.012	0.014	2.822	-3.949	0.135	0.339	-2.174	-2.249	0.011
4	C	4	LEU	0	0.017	0.015	5.037	-0.554	-0.553	-0.001	-0.005	0.004	0.000
5	C	5	THR	0	-0.004	-0.009	8.779	0.211	0.211	0.000	0.000	0.000	0.000
6	C	6	THR	0	0.021	-0.001	10.658	-0.006	-0.006	0.000	0.000	0.000	0.000
7	C	7	ILE	0	-0.013	0.006	12.999	-0.010	-0.010	0.000	0.000	0.000	0.000
8	C	8	PRO	0	-0.005	0.008	15.334	-0.021	-0.021	0.000	0.000	0.000	0.000
9	C	9	PRO	0	0.016	-0.013	18.859	-0.021	-0.021	0.000	0.000	0.000	0.000
10	C	10	THR	0	0.001	0.007	21.335	0.010	0.010	0.000	0.000	0.000	0.000
11	C	11	ILE	0	-0.006	0.001	23.897	-0.011	-0.011	0.000	0.000	0.000	0.000
12	C	12	VAL	0	0.007	0.002	25.899	-0.002	-0.002	0.000	0.000	0.000	0.000
13	C	13	VAL	0	-0.003	-0.009	28.712	0.003	0.003	0.000	0.000	0.000	0.000
14	C	14	GLN	0	-0.007	0.001	29.016	-0.007	-0.007	0.000	0.000	0.000	0.000
15	C	15	ARG	1	0.902	0.933	33.159	0.044	0.044	0.000	0.000	0.000	0.000
16	C	16	PRO	0	0.012	0.019	35.169	-0.005	-0.005	0.000	0.000	0.000	0.000
17	C	17	SER	0	0.033	0.011	37.599	-0.002	-0.002	0.000	0.000	0.000	0.000
18	C	18	GLN	0	-0.004	-0.003	35.453	0.005	0.005	0.000	0.000	0.000	0.000
19	C	19	TYR	0	0.043	0.022	35.534	-0.002	-0.002	0.000	0.000	0.000	0.000
20	C	20	PHE	0	0.001	0.030	40.654	0.001	0.001	0.000	0.000	0.000	0.000
21	C	21	ASN	0	-0.017	-0.015	42.964	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	22	ASN	0	-0.107	-0.048	42.762	0.002	0.002	0.000	0.000	0.000	0.000
23	C	23	ALA	0	0.012	0.014	44.642	-0.002	-0.002	0.000	0.000	0.000	0.000
24	C	24	ASP	-1	-0.868	-0.938	42.147	-0.029	-0.029	0.000	0.000	0.000	0.000
25	C	25	GLY	0	0.012	0.007	38.514	-0.001	-0.001	0.000	0.000	0.000	0.000
26	C	26	VAL	0	-0.028	-0.034	33.134	-0.001	-0.001	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.833	-0.917	35.948	-0.067	-0.067	0.000	0.000	0.000	0.000
28	C	28	GLN	0	-0.114	-0.071	31.661	-0.009	-0.009	0.000	0.000	0.000	0.000
29	C	29	GLY	0	0.017	0.029	33.769	-0.006	-0.006	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.040	-0.026	31.026	-0.005	-0.005	0.000	0.000	0.000	0.000
31	C	31	PRO	0	-0.002	0.007	32.878	0.004	0.004	0.000	0.000	0.000	0.000
32	C	32	LEU	0	0.020	-0.005	35.228	-0.005	-0.005	0.000	0.000	0.000	0.000
33	C	33	SER	0	-0.038	-0.009	35.931	0.001	0.001	0.000	0.000	0.000	0.000
34	C	34	LEU	0	0.015	0.006	33.409	-0.005	-0.005	0.000	0.000	0.000	0.000
35	C	35	LYS	1	0.913	0.949	32.381	0.094	0.094	0.000	0.000	0.000	0.000
36	C	36	TYR	0	0.071	0.026	30.383	0.004	0.004	0.000	0.000	0.000	0.000
37	C	37	GLY	0	0.035	0.009	32.358	0.004	0.004	0.000	0.000	0.000	0.000
38	C	38	ASN	0	-0.124	-0.051	33.910	0.007	0.007	0.000	0.000	0.000	0.000
39	C	39	GLU	-1	-0.865	-0.929	37.270	-0.056	-0.056	0.000	0.000	0.000	0.000
40	C	40	VAL	0	-0.056	-0.013	40.076	0.000	0.000	0.000	0.000	0.000	0.000
41	C	41	ILE	0	-0.003	-0.005	43.332	0.001	0.001	0.000	0.000	0.000	0.000
42	C	42	LEU	0	0.062	0.037	44.984	0.000	0.000	0.000	0.000	0.000	0.000
43	C	43	LYS	1	0.877	0.935	47.629	0.033	0.033	0.000	0.000	0.000	0.000
44	C	44	THR	0	-0.012	0.026	50.759	0.001	0.001	0.000	0.000	0.000	0.000
45	C	45	PRO	0	0.031	-0.013	53.545	0.000	0.000	0.000	0.000	0.000	0.000
46	C	46	PHE	0	-0.008	-0.029	53.912	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	47	ALA	0	-0.007	-0.003	56.149	0.001	0.001	0.000	0.000	0.000	0.000
48	C	48	GLY	0	0.008	0.009	59.149	0.001	0.001	0.000	0.000	0.000	0.000
49	C	49	THR	0	0.015	0.007	59.800	0.001	0.001	0.000	0.000	0.000	0.000
50	C	50	SER	0	-0.038	-0.029	57.311	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	51	SER	0	-0.014	-0.010	57.055	0.000	0.000	0.000	0.000	0.000	0.000
52	C	52	ASP	-1	-0.819	-0.914	54.054	-0.025	-0.025	0.000	0.000	0.000	0.000
53	C	53	GLU	-1	-0.856	-0.909	56.549	-0.022	-0.022	0.000	0.000	0.000	0.000
54	C	54	MET	0	-0.040	-0.021	52.428	0.000	0.000	0.000	0.000	0.000	0.000
55	C	55	ALA	0	0.012	0.033	55.941	0.000	0.000	0.000	0.000	0.000	0.000
56	C	56	LEU	0	0.019	-0.005	56.810	0.000	0.000	0.000	0.000	0.000	0.000
57	C	57	GLU	-1	-0.861	-0.914	59.019	-0.013	-0.013	0.000	0.000	0.000	0.000
58	C	58	TYR	0	-0.056	-0.040	60.147	0.001	0.001	0.000	0.000	0.000	0.000
59	C	59	VAL	0	0.024	-0.002	59.820	0.001	0.001	0.000	0.000	0.000	0.000
60	C	60	LEU	0	-0.046	-0.027	61.843	0.000	0.000	0.000	0.000	0.000	0.000
61	C	61	LYS	1	0.775	0.870	63.950	0.013	0.013	0.000	0.000	0.000	0.000
62	C	62	ILE	0	-0.011	0.016	65.161	0.000	0.000	0.000	0.000	0.000	0.000
63	C	63	PRO	0	-0.048	-0.028	68.143	0.000	0.000	0.000	0.000	0.000	0.000
64	C	64	ASN	0	0.042	0.027	68.983	-0.001	-0.001	0.000	0.000	0.000	0.000
65	C	65	TYR	0	-0.023	0.000	72.981	0.001	0.001	0.000	0.000	0.000	0.000
66	C	66	PHE	0	0.005	-0.017	75.548	0.000	0.000	0.000	0.000	0.000	0.000
67	C	67	SER	0	0.018	0.015	77.493	0.000	0.000	0.000	0.000	0.000	0.000
68	C	68	ARG	1	0.934	0.969	81.150	0.011	0.011	0.000	0.000	0.000	0.000
69	C	69	PHE	0	0.010	0.021	84.660	0.000	0.000	0.000	0.000	0.000	0.000
70	C	70	LYS	1	0.857	0.913	88.060	0.010	0.010	0.000	0.000	0.000	0.000
71	C	71	TYR	0	0.016	-0.005	91.632	0.000	0.000	0.000	0.000	0.000	0.000
72	C	72	SER	0	0.022	0.007	93.781	0.000	0.000	0.000	0.000	0.000	0.000
73	C	73	SER	0	0.024	0.022	97.512	0.000	0.000	0.000	0.000	0.000	0.000
74	C	74	THR	0	-0.029	-0.028	99.960	0.000	0.000	0.000	0.000	0.000	0.000
75	C	75	SER	0	-0.038	0.001	96.438	0.000	0.000	0.000	0.000	0.000	0.000
76	C	76	LEU	0	0.038	0.004	98.374	0.000	0.000	0.000	0.000	0.000	0.000
77	C	77	PRO	0	0.009	-0.001	97.679	0.000	0.000	0.000	0.000	0.000	0.000
78	C	78	LYS	1	0.823	0.889	94.419	0.005	0.005	0.000	0.000	0.000	0.000
79	C	79	GLN	0	0.013	0.044	94.653	0.000	0.000	0.000	0.000	0.000	0.000
80	C	80	VAL	0	0.023	0.000	88.914	0.000	0.000	0.000	0.000	0.000	0.000
81	C	81	LEU	0	-0.077	-0.044	89.982	0.000	0.000	0.000	0.000	0.000	0.000
82	C	82	TRP	0	-0.009	-0.026	80.168	0.000	0.000	0.000	0.000	0.000	0.000
83	C	83	THR	0	0.057	0.024	83.977	0.000	0.000	0.000	0.000	0.000	0.000
84	C	84	SER	0	-0.027	-0.010	78.090	-0.001	-0.001	0.000	0.000	0.000	0.000
85	C	85	PRO	0	0.018	0.036	76.687	0.000	0.000	0.000	0.000	0.000	0.000
86	C	86	VAL	0	-0.024	-0.028	73.556	0.000	0.000	0.000	0.000	0.000	0.000
87	C	87	HIS	0	0.027	-0.005	71.129	0.000	0.000	0.000	0.000	0.000	0.000
88	C	88	PRO	0	0.068	0.032	67.011	0.000	0.000	0.000	0.000	0.000	0.000
89	C	89	GLN	0	-0.040	-0.002	66.292	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	90	ILE	0	-0.029	-0.003	70.517	0.000	0.000	0.000	0.000	0.000	0.000
91	C	91	ILE	0	0.029	0.016	71.854	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	92	ARG	1	0.889	0.937	74.134	0.015	0.015	0.000	0.000	0.000	0.000
93	C	93	ASN	0	0.025	0.014	75.905	0.000	0.000	0.000	0.000	0.000	0.000
94	C	94	HIS	1	0.825	0.895	71.404	0.018	0.018	0.000	0.000	0.000	0.000
95	C	95	VAL	0	0.025	0.004	76.570	0.000	0.000	0.000	0.000	0.000	0.000
96	C	96	THR	0	-0.051	-0.026	75.949	0.000	0.000	0.000	0.000	0.000	0.000
97	C	97	VAL	0	0.007	0.010	75.769	0.000	0.000	0.000	0.000	0.000	0.000
98	C	98	VAL	0	-0.030	-0.008	78.548	0.000	0.000	0.000	0.000	0.000	0.000
99	C	99	ASP	-1	-0.811	-0.866	74.390	-0.017	-0.017	0.000	0.000	0.000	0.000
100	C	100	ALA	0	0.012	-0.003	77.263	0.000	0.000	0.000	0.000	0.000	0.000
101	C	101	PRO	0	-0.035	-0.023	72.216	0.000	0.000	0.000	0.000	0.000	0.000
102	C	102	GLY	0	0.011	0.022	74.102	0.000	0.000	0.000	0.000	0.000	0.000
103	C	103	GLN	0	-0.031	-0.025	68.986	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	104	PRO	0	0.025	0.026	67.565	0.001	0.001	0.000	0.000	0.000	0.000
105	C	105	THR	0	-0.023	-0.022	70.355	0.000	0.000	0.000	0.000	0.000	0.000
106	C	106	LEU	0	0.045	0.014	64.158	0.000	0.000	0.000	0.000	0.000	0.000
107	C	107	LEU	0	0.017	0.010	66.058	0.000	0.000	0.000	0.000	0.000	0.000
108	C	108	ALA	0	0.005	0.029	66.299	0.000	0.000	0.000	0.000	0.000	0.000
109	C	109	TYR	0	0.016	0.005	60.863	0.000	0.000	0.000	0.000	0.000	0.000
110	C	110	ALA	0	0.017	0.005	61.895	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	111	THR	0	-0.012	-0.040	61.375	0.000	0.000	0.000	0.000	0.000	0.000
112	C	112	GLY	0	0.026	0.024	62.552	0.000	0.000	0.000	0.000	0.000	0.000
113	C	113	PHE	0	-0.035	-0.008	57.240	-0.001	-0.001	0.000	0.000	0.000	0.000
114	C	114	PHE	0	-0.023	-0.018	55.486	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	115	LYS	1	0.974	1.002	59.394	0.015	0.015	0.000	0.000	0.000	0.000
116	C	116	TYR	0	-0.046	-0.031	59.019	0.001	0.001	0.000	0.000	0.000	0.000
117	C	117	TRP	0	0.040	0.017	61.734	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	118	ARG	1	0.834	0.916	61.498	0.009	0.009	0.000	0.000	0.000	0.000
119	C	119	GLY	0	0.067	0.037	64.955	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	120	GLY	0	-0.015	-0.009	66.968	0.000	0.000	0.000	0.000	0.000	0.000
121	C	121	LEU	0	-0.017	-0.009	69.150	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	122	VAL	0	-0.018	-0.014	70.959	0.001	0.001	0.000	0.000	0.000	0.000
123	C	123	TYR	0	0.044	0.008	73.621	-0.001	-0.001	0.000	0.000	0.000	0.000
124	C	124	THR	0	-0.001	-0.017	76.920	0.000	0.000	0.000	0.000	0.000	0.000
125	C	125	PHE	0	-0.019	-0.010	78.984	0.000	0.000	0.000	0.000	0.000	0.000
126	C	126	ARG	1	0.823	0.862	77.294	0.012	0.012	0.000	0.000	0.000	0.000
127	C	127	PHE	0	0.004	-0.013	84.151	0.000	0.000	0.000	0.000	0.000	0.000
128	C	128	VAL	0	-0.001	0.001	86.937	0.000	0.000	0.000	0.000	0.000	0.000
129	C	129	LYS	1	0.796	0.900	89.350	0.008	0.008	0.000	0.000	0.000	0.000
130	C	130	THR	0	0.043	0.002	92.408	0.000	0.000	0.000	0.000	0.000	0.000
131	C	131	ASN	0	-0.058	-0.056	93.623	0.000	0.000	0.000	0.000	0.000	0.000
132	C	132	TYR	0	0.004	-0.001	96.295	0.000	0.000	0.000	0.000	0.000	0.000
133	C	133	HIS	0	-0.009	0.018	95.987	0.000	0.000	0.000	0.000	0.000	0.000
134	C	134	SER	0	0.012	-0.007	97.174	0.000	0.000	0.000	0.000	0.000	0.000
135	C	135	GLY	0	-0.020	-0.005	96.352	0.000	0.000	0.000	0.000	0.000	0.000
136	C	136	ARG	1	0.878	0.959	93.704	0.005	0.005	0.000	0.000	0.000	0.000
137	C	137	VAL	0	0.034	0.029	89.157	0.000	0.000	0.000	0.000	0.000	0.000
138	C	138	GLN	0	-0.013	-0.005	89.276	0.000	0.000	0.000	0.000	0.000	0.000
139	C	139	ILE	0	-0.014	-0.004	82.893	0.000	0.000	0.000	0.000	0.000	0.000
140	C	140	THR	0	-0.001	-0.028	84.745	0.000	0.000	0.000	0.000	0.000	0.000
141	C	141	PHE	0	0.017	0.005	76.306	0.000	0.000	0.000	0.000	0.000	0.000
142	C	142	HIS	0	0.055	0.034	81.659	0.000	0.000	0.000	0.000	0.000	0.000
143	C	143	PRO	0	0.000	0.003	77.605	0.000	0.000	0.000	0.000	0.000	0.000
144	C	144	PHE	0	-0.053	-0.063	74.695	0.000	0.000	0.000	0.000	0.000	0.000
145	C	145	VAL	0	0.023	0.016	79.128	0.000	0.000	0.000	0.000	0.000	0.000
146	C	146	GLY	0	0.022	0.039	81.237	0.000	0.000	0.000	0.000	0.000	0.000
147	C	147	TYR	0	-0.067	-0.073	82.238	0.000	0.000	0.000	0.000	0.000	0.000
148	C	148	ASP	-1	-0.879	-0.959	84.719	-0.008	-0.008	0.000	0.000	0.000	0.000
149	C	149	ASP	-1	-0.886	-0.945	84.664	-0.006	-0.006	0.000	0.000	0.000	0.000
150	C	150	VAL	0	-0.078	-0.031	85.087	0.000	0.000	0.000	0.000	0.000	0.000
151	C	151	MET	0	-0.060	-0.034	87.993	0.000	0.000	0.000	0.000	0.000	0.000
152	C	152	ASP	-1	-0.797	-0.890	91.391	-0.006	-0.006	0.000	0.000	0.000	0.000
153	C	153	SER	0	-0.021	-0.035	94.559	0.000	0.000	0.000	0.000	0.000	0.000
154	C	154	ASP	-1	-0.947	-0.958	96.614	-0.006	-0.006	0.000	0.000	0.000	0.000
155	C	155	GLY	0	-0.021	-0.007	93.970	0.000	0.000	0.000	0.000	0.000	0.000
156	C	156	LYS	1	0.860	0.929	94.267	0.006	0.006	0.000	0.000	0.000	0.000
157	C	157	ILE	0	-0.062	-0.022	88.481	0.000	0.000	0.000	0.000	0.000	0.000
158	C	158	VAL	0	0.005	-0.006	90.749	0.000	0.000	0.000	0.000	0.000	0.000
159	C	159	ARG	1	0.884	0.946	89.148	0.004	0.004	0.000	0.000	0.000	0.000
160	C	160	ASP	-1	-0.710	-0.847	89.361	-0.005	-0.005	0.000	0.000	0.000	0.000
161	C	161	GLU	-1	-0.935	-0.993	89.683	-0.004	-0.004	0.000	0.000	0.000	0.000
162	C	162	TYR	0	-0.049	-0.028	86.938	0.000	0.000	0.000	0.000	0.000	0.000
163	C	163	VAL	0	-0.005	0.026	84.270	0.000	0.000	0.000	0.000	0.000	0.000
164	C	164	TYR	0	0.003	0.008	79.830	0.000	0.000	0.000	0.000	0.000	0.000
165	C	165	ARG	1	0.870	0.913	83.731	0.005	0.005	0.000	0.000	0.000	0.000
166	C	166	VAL	0	-0.006	0.011	83.020	0.000	0.000	0.000	0.000	0.000	0.000
167	C	167	VAL	0	-0.004	-0.012	86.308	0.000	0.000	0.000	0.000	0.000	0.000
168	C	168	VAL	0	0.009	0.004	86.616	0.000	0.000	0.000	0.000	0.000	0.000
169	C	169	ASP	-1	-0.780	-0.877	89.739	-0.006	-0.006	0.000	0.000	0.000	0.000
170	C	170	LEU	0	-0.020	0.001	89.200	0.000	0.000	0.000	0.000	0.000	0.000
171	C	171	ARG	1	0.871	0.912	93.012	0.006	0.006	0.000	0.000	0.000	0.000
172	C	172	ASP	-1	-0.797	-0.889	92.803	-0.007	-0.007	0.000	0.000	0.000	0.000
173	C	173	GLN	0	-0.070	-0.034	88.497	0.000	0.000	0.000	0.000	0.000	0.000
174	C	174	THR	0	0.024	-0.005	87.104	0.000	0.000	0.000	0.000	0.000	0.000
175	C	175	GLU	-1	-0.842	-0.884	79.989	-0.011	-0.011	0.000	0.000	0.000	0.000
176	C	176	ALA	0	-0.003	0.010	83.098	0.000	0.000	0.000	0.000	0.000	0.000
177	C	177	THR	0	0.016	0.013	76.391	-0.001	-0.001	0.000	0.000	0.000	0.000
178	C	178	LEU	0	-0.022	-0.001	77.902	0.000	0.000	0.000	0.000	0.000	0.000
179	C	179	VAL	0	0.041	0.018	71.865	0.000	0.000	0.000	0.000	0.000	0.000
180	C	180	VAL	0	-0.021	-0.001	74.637	0.001	0.001	0.000	0.000	0.000	0.000
181	C	181	PRO	0	0.023	0.006	72.175	0.000	0.000	0.000	0.000	0.000	0.000
182	C	182	PHE	0	0.014	0.017	67.235	0.000	0.000	0.000	0.000	0.000	0.000
183	C	183	THR	0	-0.019	-0.015	71.001	0.001	0.001	0.000	0.000	0.000	0.000
184	C	184	SER	0	-0.001	-0.020	68.898	0.000	0.000	0.000	0.000	0.000	0.000
185	C	185	LEU	0	0.006	0.015	70.453	0.000	0.000	0.000	0.000	0.000	0.000
186	C	186	THR	0	-0.032	-0.007	66.234	0.001	0.001	0.000	0.000	0.000	0.000
187	C	187	PRO	0	0.010	-0.003	62.793	0.000	0.000	0.000	0.000	0.000	0.000
188	C	188	TYR	0	-0.033	-0.034	58.779	0.000	0.000	0.000	0.000	0.000	0.000
189	C	189	LYS	1	0.852	0.945	64.445	0.009	0.009	0.000	0.000	0.000	0.000
190	C	190	VAL	0	-0.008	-0.020	64.845	-0.001	-0.001	0.000	0.000	0.000	0.000
191	C	191	CYS	0	-0.049	-0.023	63.555	0.001	0.001	0.000	0.000	0.000	0.000
192	C	192	ALA	0	-0.019	-0.018	66.541	0.000	0.000	0.000	0.000	0.000	0.000
193	C	193	ASP	-1	-0.816	-0.888	66.907	-0.017	-0.017	0.000	0.000	0.000	0.000
194	C	194	VAL	0	-0.015	-0.004	68.870	0.001	0.001	0.000	0.000	0.000	0.000
195	C	195	PHE	0	-0.039	-0.032	70.968	0.000	0.000	0.000	0.000	0.000	0.000
196	C	196	ASN	0	-0.019	-0.021	73.001	0.000	0.000	0.000	0.000	0.000	0.000
197	C	197	SER	0	-0.015	-0.022	74.739	0.000	0.000	0.000	0.000	0.000	0.000
198	C	198	ALA	0	-0.056	-0.023	77.398	0.000	0.000	0.000	0.000	0.000	0.000
199	C	199	ASN	0	0.017	0.009	77.449	0.000	0.000	0.000	0.000	0.000	0.000
200	C	200	ARG	1	0.978	0.993	67.932	0.014	0.014	0.000	0.000	0.000	0.000
201	C	201	PRO	0	-0.018	-0.014	73.446	0.000	0.000	0.000	0.000	0.000	0.000
202	C	202	LYS	1	0.963	0.980	74.133	0.013	0.013	0.000	0.000	0.000	0.000
203	C	203	TYR	0	-0.011	-0.013	70.231	0.000	0.000	0.000	0.000	0.000	0.000
204	C	204	ASN	0	-0.064	-0.041	74.520	-0.001	-0.001	0.000	0.000	0.000	0.000
205	C	205	TYR	0	0.006	0.001	69.447	0.001	0.001	0.000	0.000	0.000	0.000
206	C	206	GLU	-1	-0.791	-0.862	74.435	-0.013	-0.013	0.000	0.000	0.000	0.000
207	C	207	PRO	0	0.036	0.018	74.682	0.000	0.000	0.000	0.000	0.000	0.000
208	C	208	ARG	1	0.879	0.931	70.733	0.013	0.013	0.000	0.000	0.000	0.000
209	C	209	ASP	-1	-0.791	-0.859	76.373	-0.010	-0.010	0.000	0.000	0.000	0.000
210	C	210	PHE	0	-0.049	-0.024	73.618	0.000	0.000	0.000	0.000	0.000	0.000
211	C	211	LYS	1	0.935	0.972	79.636	0.009	0.009	0.000	0.000	0.000	0.000
212	C	212	VAL	0	0.035	0.018	81.791	0.000	0.000	0.000	0.000	0.000	0.000
213	C	213	TYR	0	-0.028	0.023	75.044	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	214	ASP	-1	-0.768	-0.871	78.649	-0.007	-0.007	0.000	0.000	0.000	0.000
215	C	215	ASN	0	-0.002	-0.004	75.574	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	216	THR	0	-0.089	-0.053	74.809	0.000	0.000	0.000	0.000	0.000	0.000
217	C	217	THR	0	-0.028	-0.046	74.997	-0.001	-0.001	0.000	0.000	0.000	0.000
218	C	218	ASP	-1	-0.885	-0.940	73.659	-0.008	-0.008	0.000	0.000	0.000	0.000
219	C	219	GLN	0	0.000	0.001	68.947	0.000	0.000	0.000	0.000	0.000	0.000
220	C	220	PHE	0	-0.063	-0.032	68.496	-0.001	-0.001	0.000	0.000	0.000	0.000
221	C	221	PHE	0	-0.005	0.007	70.996	0.000	0.000	0.000	0.000	0.000	0.000
222	C	222	THR	0	0.018	0.002	71.927	0.000	0.000	0.000	0.000	0.000	0.000
223	C	223	GLY	0	0.017	0.031	74.484	0.001	0.001	0.000	0.000	0.000	0.000
224	C	224	THR	0	-0.026	-0.022	78.050	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	225	LEU	0	-0.050	-0.005	78.615	0.000	0.000	0.000	0.000	0.000	0.000
226	C	226	CYS	0	0.010	-0.008	81.265	0.000	0.000	0.000	0.000	0.000	0.000
227	C	227	VAL	0	-0.007	0.016	84.904	0.000	0.000	0.000	0.000	0.000	0.000
228	C	228	SER	0	0.059	0.029	87.364	0.000	0.000	0.000	0.000	0.000	0.000
229	C	229	ALA	0	0.003	0.010	91.033	0.000	0.000	0.000	0.000	0.000	0.000
230	C	230	LEU	0	-0.020	-0.005	93.189	0.000	0.000	0.000	0.000	0.000	0.000
231	C	231	THR	0	-0.022	-0.026	96.078	0.000	0.000	0.000	0.000	0.000	0.000
232	C	232	PRO	0	0.045	0.057	97.531	0.000	0.000	0.000	0.000	0.000	0.000
233	C	233	LEU	0	-0.036	-0.012	94.938	0.000	0.000	0.000	0.000	0.000	0.000
234	C	234	VAL	0	-0.011	-0.018	98.275	0.000	0.000	0.000	0.000	0.000	0.000
235	C	235	SER	0	0.027	-0.005	100.397	0.000	0.000	0.000	0.000	0.000	0.000
236	C	236	SER	0	0.020	0.019	102.521	0.000	0.000	0.000	0.000	0.000	0.000
237	C	237	SER	0	0.032	0.007	104.441	0.000	0.000	0.000	0.000	0.000	0.000
238	C	238	ALA	0	-0.027	-0.005	105.683	0.000	0.000	0.000	0.000	0.000	0.000
239	C	239	VAL	0	-0.020	-0.020	103.508	0.000	0.000	0.000	0.000	0.000	0.000
240	C	240	VAL	0	-0.019	0.007	99.397	0.000	0.000	0.000	0.000	0.000	0.000
241	C	241	SER	0	0.029	0.013	97.568	0.000	0.000	0.000	0.000	0.000	0.000
242	C	242	SER	0	0.036	0.022	99.302	0.000	0.000	0.000	0.000	0.000	0.000
243	C	243	THR	0	-0.034	-0.029	94.923	0.000	0.000	0.000	0.000	0.000	0.000
244	C	244	ILE	0	-0.017	0.007	91.675	0.000	0.000	0.000	0.000	0.000	0.000
245	C	245	ASP	-1	-0.832	-0.914	88.257	-0.010	-0.010	0.000	0.000	0.000	0.000
246	C	246	VAL	0	-0.021	-0.004	85.665	0.000	0.000	0.000	0.000	0.000	0.000
247	C	247	LEU	0	-0.015	-0.017	82.217	0.000	0.000	0.000	0.000	0.000	0.000
248	C	248	VAL	0	0.023	0.010	79.295	0.000	0.000	0.000	0.000	0.000	0.000
249	C	249	GLU	-1	-0.858	-0.925	75.567	-0.013	-0.013	0.000	0.000	0.000	0.000
250	C	250	VAL	0	-0.018	-0.010	72.506	0.001	0.001	0.000	0.000	0.000	0.000
251	C	251	LYS	1	0.883	0.944	69.581	0.011	0.011	0.000	0.000	0.000	0.000
252	C	252	ALA	0	0.026	0.021	66.065	0.001	0.001	0.000	0.000	0.000	0.000
253	C	253	SER	0	-0.021	-0.009	68.075	0.000	0.000	0.000	0.000	0.000	0.000
254	C	254	ASP	-1	-0.864	-0.937	64.862	-0.011	-0.011	0.000	0.000	0.000	0.000
255	C	255	ASP	-1	-0.875	-0.927	63.372	-0.009	-0.009	0.000	0.000	0.000	0.000
256	C	256	PHE	0	-0.095	-0.036	63.675	0.000	0.000	0.000	0.000	0.000	0.000
257	C	257	GLU	-1	-0.792	-0.874	58.854	-0.011	-0.011	0.000	0.000	0.000	0.000
258	C	258	VAL	0	-0.023	-0.021	58.648	0.000	0.000	0.000	0.000	0.000	0.000
259	C	259	ALA	0	0.018	0.001	56.826	0.000	0.000	0.000	0.000	0.000	0.000
260	C	260	VAL	0	-0.021	-0.023	55.216	0.000	0.000	0.000	0.000	0.000	0.000
261	C	261	PRO	0	0.039	0.039	52.866	0.000	0.000	0.000	0.000	0.000	0.000
262	C	262	ASN	0	-0.034	-0.026	53.789	0.000	0.000	0.000	0.000	0.000	0.000
263	C	263	THR	0	-0.023	-0.023	55.892	-0.001	-0.001	0.000	0.000	0.000	0.000
264	C	264	PRO	0	-0.017	0.003	57.450	0.001	0.001	0.000	0.000	0.000	0.000
265	C	265	LEU	0	-0.019	0.003	60.476	0.000	0.000	0.000	0.000	0.000	0.000
266	C	266	TRP	0	-0.058	-0.040	63.534	0.000	0.000	0.000	0.000	0.000	0.000
267	C	267	LEU	0	-0.002	0.002	61.638	-0.001	-0.001	0.000	0.000	0.000	0.000
268	C	268	PRO	0	-0.026	-0.005	60.679	0.001	0.001	0.000	0.000	0.000	0.000
269	C	269	VAL	0	-0.005	-0.013	63.221	-0.001	-0.001	0.000	0.000	0.000	0.000
270	C	270	ASP	-1	-0.891	-0.943	63.229	-0.028	-0.028	0.000	0.000	0.000	0.000
271	C	271	SER	0	-0.080	-0.042	66.095	0.001	0.001	0.000	0.000	0.000	0.000
272	C	272	LEU	0	0.010	0.004	69.535	0.000	0.000	0.000	0.000	0.000	0.000
273	C	273	THR	0	-0.009	-0.004	72.163	0.000	0.000	0.000	0.000	0.000	0.000
274	C	274	GLU	-1	-0.861	-0.936	75.082	-0.017	-0.017	0.000	0.000	0.000	0.000
275	C	275	ARG	1	0.908	0.966	73.709	0.020	0.020	0.000	0.000	0.000	0.000
276	C	276	PRO	0	0.007	0.001	76.786	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:SER)