FMO DATABASE

FMODB ID: 896GY

Calculation Name: 1SVA-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SVA

Chain ID: 1

ChEMBL ID:

UniProt ID: P03087

Base Structure: X-ray

Registration Date: 2023-09-23

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	348
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4545843.49133
FMO2-HF: Nuclear repulsion	4409427.380024
FMO2-HF: Total energy	-136416.111306
FMO2-MP2: Total energy	-136810.394813

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(1:14:PRO)

Summations of interaction energy for fragment #1(1:14: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.
-1.301	1.745	-0.012	-1.416	-1.617	0.005

Interaction energy analysis for fragmet #1(1:14:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.074 / q_NPA : 0.035

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	1	16	LYS	1	0.943	0.991	3.756	-1.167	1.824	-0.011	-1.408	-1.572	0.005
4	1	17	PRO	0	-0.006	-0.007	4.981	0.184	0.239	-0.001	-0.008	-0.045	0.000
5	1	18	LYS	1	0.981	0.969	8.156	0.309	0.309	0.000	0.000	0.000	0.000
6	1	19	GLU	-1	-0.845	-0.926	11.169	-0.693	-0.693	0.000	0.000	0.000	0.000
7	1	20	PRO	0	-0.055	-0.022	14.068	0.038	0.038	0.000	0.000	0.000	0.000
8	1	21	VAL	0	0.024	0.013	16.869	0.001	0.001	0.000	0.000	0.000	0.000
9	1	22	GLN	0	0.001	0.007	19.731	0.020	0.020	0.000	0.000	0.000	0.000
10	1	23	VAL	0	0.004	-0.004	22.774	0.011	0.011	0.000	0.000	0.000	0.000
11	1	24	PRO	0	0.013	0.004	25.741	-0.004	-0.004	0.000	0.000	0.000	0.000
12	1	25	LYS	1	0.991	0.997	27.854	0.144	0.144	0.000	0.000	0.000	0.000
13	1	26	LEU	0	-0.006	0.003	29.201	0.008	0.008	0.000	0.000	0.000	0.000
14	1	27	VAL	0	-0.038	-0.024	31.329	-0.005	-0.005	0.000	0.000	0.000	0.000
15	1	28	ILE	0	0.036	0.011	34.089	0.000	0.000	0.000	0.000	0.000	0.000
16	1	29	LYS	1	0.969	0.989	34.108	0.080	0.080	0.000	0.000	0.000	0.000
17	1	30	GLY	0	-0.013	-0.022	37.070	-0.001	-0.001	0.000	0.000	0.000	0.000
18	1	31	GLY	0	0.041	0.031	40.153	0.001	0.001	0.000	0.000	0.000	0.000
19	1	32	ILE	0	0.008	0.001	43.641	-0.002	-0.002	0.000	0.000	0.000	0.000
20	1	33	GLU	-1	-0.804	-0.922	44.870	-0.054	-0.054	0.000	0.000	0.000	0.000
21	1	34	VAL	0	-0.049	-0.010	39.700	-0.001	-0.001	0.000	0.000	0.000	0.000
22	1	35	LEU	0	0.003	0.004	42.785	-0.003	-0.003	0.000	0.000	0.000	0.000
23	1	36	GLY	0	-0.037	-0.013	44.733	-0.001	-0.001	0.000	0.000	0.000	0.000
24	1	37	VAL	0	-0.063	-0.023	39.943	-0.001	-0.001	0.000	0.000	0.000	0.000
25	1	38	LYS	1	0.872	0.911	43.358	0.055	0.055	0.000	0.000	0.000	0.000
26	1	39	THR	0	-0.010	-0.001	39.115	-0.003	-0.003	0.000	0.000	0.000	0.000
27	1	40	GLY	0	0.014	0.000	39.230	0.002	0.002	0.000	0.000	0.000	0.000
28	1	41	VAL	0	0.032	0.008	40.369	0.003	0.003	0.000	0.000	0.000	0.000
29	1	42	ASP	-1	-0.882	-0.947	36.797	-0.081	-0.081	0.000	0.000	0.000	0.000
30	1	43	SER	0	-0.109	-0.022	36.961	-0.003	-0.003	0.000	0.000	0.000	0.000
31	1	44	PHE	0	-0.010	-0.015	32.965	0.003	0.003	0.000	0.000	0.000	0.000
32	1	45	THR	0	0.014	-0.002	37.782	-0.003	-0.003	0.000	0.000	0.000	0.000
33	1	46	GLU	-1	-0.886	-0.935	35.745	-0.072	-0.072	0.000	0.000	0.000	0.000
34	1	47	VAL	0	0.002	0.002	39.700	-0.001	-0.001	0.000	0.000	0.000	0.000
35	1	48	GLU	-1	-0.810	-0.867	37.825	-0.059	-0.059	0.000	0.000	0.000	0.000
36	1	49	CYS	0	-0.070	-0.032	42.663	0.001	0.001	0.000	0.000	0.000	0.000
37	1	50	PHE	0	-0.026	-0.030	46.154	0.000	0.000	0.000	0.000	0.000	0.000
38	1	51	LEU	0	0.009	0.031	48.862	0.000	0.000	0.000	0.000	0.000	0.000
39	1	52	ASN	0	0.001	-0.011	52.177	0.000	0.000	0.000	0.000	0.000	0.000
40	1	53	PRO	0	0.003	0.015	54.484	0.000	0.000	0.000	0.000	0.000	0.000
41	1	54	GLN	0	-0.015	-0.015	57.085	0.001	0.001	0.000	0.000	0.000	0.000
42	1	55	MET	0	-0.038	-0.007	59.921	0.000	0.000	0.000	0.000	0.000	0.000
43	1	56	GLY	0	0.058	0.049	62.655	0.001	0.001	0.000	0.000	0.000	0.000
44	1	57	ASN	0	-0.088	-0.053	61.847	-0.001	-0.001	0.000	0.000	0.000	0.000
45	1	58	PRO	0	0.006	0.005	65.058	0.000	0.000	0.000	0.000	0.000	0.000
46	1	59	ASP	-1	-0.809	-0.893	66.651	-0.015	-0.015	0.000	0.000	0.000	0.000
47	1	60	GLU	-1	-0.931	-0.969	64.247	-0.018	-0.018	0.000	0.000	0.000	0.000
48	1	61	HIS	0	-0.082	-0.040	63.071	-0.001	-0.001	0.000	0.000	0.000	0.000
49	1	62	GLN	0	-0.041	-0.029	62.612	0.000	0.000	0.000	0.000	0.000	0.000
50	1	63	LYS	1	1.002	1.001	59.289	0.023	0.023	0.000	0.000	0.000	0.000
51	1	64	GLY	0	-0.040	-0.020	58.366	0.000	0.000	0.000	0.000	0.000	0.000
52	1	65	LEU	0	-0.010	-0.020	59.381	0.000	0.000	0.000	0.000	0.000	0.000
53	1	66	SER	0	0.054	0.042	62.411	0.000	0.000	0.000	0.000	0.000	0.000
54	1	67	LYS	1	0.776	0.861	65.605	0.014	0.014	0.000	0.000	0.000	0.000
55	1	68	SER	0	0.002	-0.006	68.807	0.000	0.000	0.000	0.000	0.000	0.000
56	1	69	LEU	0	-0.016	-0.014	66.595	0.000	0.000	0.000	0.000	0.000	0.000
57	1	70	ALA	0	-0.048	-0.010	70.908	0.001	0.001	0.000	0.000	0.000	0.000
58	1	71	ALA	0	0.037	0.000	73.553	0.000	0.000	0.000	0.000	0.000	0.000
59	1	72	GLU	-1	-0.959	-0.969	75.576	-0.008	-0.008	0.000	0.000	0.000	0.000
60	1	73	LYS	1	0.874	0.960	77.271	0.012	0.012	0.000	0.000	0.000	0.000
61	1	74	GLN	0	0.002	0.017	79.976	0.000	0.000	0.000	0.000	0.000	0.000
62	1	75	PHE	0	0.017	-0.019	78.882	0.000	0.000	0.000	0.000	0.000	0.000
63	1	76	THR	0	0.013	-0.002	81.645	0.000	0.000	0.000	0.000	0.000	0.000
64	1	77	ASP	-1	-0.933	-0.965	83.549	-0.011	-0.011	0.000	0.000	0.000	0.000
65	1	78	ASP	-1	-0.830	-0.912	77.196	-0.012	-0.012	0.000	0.000	0.000	0.000
66	1	79	SER	0	0.025	-0.004	77.794	0.000	0.000	0.000	0.000	0.000	0.000
67	1	80	PRO	0	-0.047	-0.013	73.610	0.000	0.000	0.000	0.000	0.000	0.000
68	1	81	ASP	-1	-0.759	-0.871	73.159	-0.013	-0.013	0.000	0.000	0.000	0.000
69	1	82	LYS	1	0.926	0.968	67.306	0.019	0.019	0.000	0.000	0.000	0.000
70	1	83	GLU	-1	-0.849	-0.920	68.702	-0.016	-0.016	0.000	0.000	0.000	0.000
71	1	84	GLN	0	-0.056	-0.058	68.423	0.000	0.000	0.000	0.000	0.000	0.000
72	1	85	LEU	0	-0.039	-0.006	68.029	0.000	0.000	0.000	0.000	0.000	0.000
73	1	86	PRO	0	0.055	0.046	62.492	-0.001	-0.001	0.000	0.000	0.000	0.000
74	1	87	CYS	0	-0.072	-0.002	62.938	0.000	0.000	0.000	0.000	0.000	0.000
75	1	88	TYR	0	-0.040	-0.025	59.149	-0.001	-0.001	0.000	0.000	0.000	0.000
76	1	89	SER	0	-0.045	-0.008	56.636	0.000	0.000	0.000	0.000	0.000	0.000
77	1	90	VAL	0	-0.023	-0.033	56.430	-0.001	-0.001	0.000	0.000	0.000	0.000
78	1	91	ALA	0	0.000	-0.001	53.742	0.000	0.000	0.000	0.000	0.000	0.000
79	1	92	ARG	1	0.916	0.957	54.205	0.033	0.033	0.000	0.000	0.000	0.000
80	1	93	ILE	0	0.003	0.016	47.815	0.000	0.000	0.000	0.000	0.000	0.000
81	1	94	PRO	0	-0.009	-0.005	51.187	0.000	0.000	0.000	0.000	0.000	0.000
82	1	95	LEU	0	0.004	-0.001	47.086	-0.002	-0.002	0.000	0.000	0.000	0.000
83	1	96	PRO	0	0.009	-0.002	46.433	0.002	0.002	0.000	0.000	0.000	0.000
84	1	97	ASN	0	0.074	0.058	49.550	-0.002	-0.002	0.000	0.000	0.000	0.000
85	1	98	ILE	0	-0.014	-0.001	45.993	-0.002	-0.002	0.000	0.000	0.000	0.000
86	1	99	ASN	0	-0.005	-0.014	49.418	0.000	0.000	0.000	0.000	0.000	0.000
87	1	100	GLU	-1	-0.815	-0.895	51.027	-0.049	-0.049	0.000	0.000	0.000	0.000
88	1	101	ASP	-1	-0.772	-0.853	52.175	-0.047	-0.047	0.000	0.000	0.000	0.000
89	1	102	LEU	0	-0.093	-0.044	53.515	-0.001	-0.001	0.000	0.000	0.000	0.000
90	1	103	THR	0	-0.028	-0.042	54.445	0.002	0.002	0.000	0.000	0.000	0.000
91	1	104	CYS	0	-0.048	-0.025	50.352	-0.001	-0.001	0.000	0.000	0.000	0.000
92	1	105	GLY	0	0.005	0.021	52.162	-0.001	-0.001	0.000	0.000	0.000	0.000
93	1	106	ASN	0	-0.140	-0.083	48.449	0.002	0.002	0.000	0.000	0.000	0.000
94	1	107	ILE	0	0.052	0.032	51.214	-0.001	-0.001	0.000	0.000	0.000	0.000
95	1	108	LEU	0	-0.022	-0.029	45.967	-0.002	-0.002	0.000	0.000	0.000	0.000
96	1	109	MET	0	0.012	0.017	49.107	0.002	0.002	0.000	0.000	0.000	0.000
97	1	110	TRP	0	-0.002	-0.014	42.799	-0.004	-0.004	0.000	0.000	0.000	0.000
98	1	111	GLU	-1	-0.682	-0.800	45.468	-0.049	-0.049	0.000	0.000	0.000	0.000
99	1	112	ALA	0	-0.010	0.008	44.886	-0.003	-0.003	0.000	0.000	0.000	0.000
100	1	113	VAL	0	0.023	0.001	40.723	0.002	0.002	0.000	0.000	0.000	0.000
101	1	114	THR	0	-0.022	-0.028	38.891	0.001	0.001	0.000	0.000	0.000	0.000
102	1	115	VAL	0	-0.001	0.000	42.330	-0.001	-0.001	0.000	0.000	0.000	0.000
103	1	116	LYS	1	0.948	0.987	34.746	0.058	0.058	0.000	0.000	0.000	0.000
104	1	117	THR	0	-0.027	-0.016	41.795	0.000	0.000	0.000	0.000	0.000	0.000
105	1	118	GLU	-1	-0.851	-0.930	41.469	-0.036	-0.036	0.000	0.000	0.000	0.000
106	1	119	VAL	0	0.048	0.024	45.339	0.000	0.000	0.000	0.000	0.000	0.000
107	1	120	ILE	0	-0.012	0.002	45.419	0.000	0.000	0.000	0.000	0.000	0.000
108	1	121	GLY	0	0.036	0.003	46.595	0.001	0.001	0.000	0.000	0.000	0.000
109	1	122	VAL	0	0.039	0.015	46.301	0.001	0.001	0.000	0.000	0.000	0.000
110	1	123	THR	0	0.004	-0.007	45.315	0.001	0.001	0.000	0.000	0.000	0.000
111	1	124	ALA	0	0.055	0.041	48.505	0.001	0.001	0.000	0.000	0.000	0.000
112	1	125	MET	0	-0.060	-0.030	51.423	0.001	0.001	0.000	0.000	0.000	0.000
113	1	126	LEU	0	-0.005	-0.001	48.175	0.001	0.001	0.000	0.000	0.000	0.000
114	1	127	ASN	0	-0.045	-0.014	52.623	0.001	0.001	0.000	0.000	0.000	0.000
115	1	128	LEU	0	-0.017	-0.003	55.285	0.000	0.000	0.000	0.000	0.000	0.000
116	1	129	HIS	0	0.015	-0.017	55.048	0.001	0.001	0.000	0.000	0.000	0.000
117	1	130	SER	0	0.036	0.041	59.164	0.000	0.000	0.000	0.000	0.000	0.000
118	1	131	GLY	0	0.020	0.006	61.229	0.001	0.001	0.000	0.000	0.000	0.000
119	1	132	THR	0	-0.009	-0.011	61.131	0.000	0.000	0.000	0.000	0.000	0.000
120	1	133	GLN	0	0.044	0.055	63.693	0.000	0.000	0.000	0.000	0.000	0.000
121	1	134	LYS	1	0.868	0.930	64.615	0.005	0.005	0.000	0.000	0.000	0.000
122	1	135	THR	0	-0.068	-0.030	62.139	0.000	0.000	0.000	0.000	0.000	0.000
123	1	136	HIS	0	0.052	0.006	63.083	0.000	0.000	0.000	0.000	0.000	0.000
124	1	137	GLU	-1	-0.854	-0.915	66.744	-0.004	-0.004	0.000	0.000	0.000	0.000
125	1	138	ASN	0	-0.048	-0.029	65.161	0.000	0.000	0.000	0.000	0.000	0.000
126	1	139	GLY	0	-0.022	-0.011	62.732	0.000	0.000	0.000	0.000	0.000	0.000
127	1	140	ALA	0	0.005	0.009	58.989	0.000	0.000	0.000	0.000	0.000	0.000
128	1	141	GLY	0	0.072	0.025	60.166	0.000	0.000	0.000	0.000	0.000	0.000
129	1	142	LYS	1	0.887	0.962	60.871	0.010	0.010	0.000	0.000	0.000	0.000
130	1	143	PRO	0	-0.021	-0.014	57.134	-0.001	-0.001	0.000	0.000	0.000	0.000
131	1	144	ILE	0	-0.016	-0.013	56.891	0.000	0.000	0.000	0.000	0.000	0.000
132	1	145	GLN	0	-0.044	-0.027	57.880	0.000	0.000	0.000	0.000	0.000	0.000
133	1	146	GLY	0	0.057	0.038	59.873	0.000	0.000	0.000	0.000	0.000	0.000
134	1	147	SER	0	-0.046	-0.041	60.430	-0.001	-0.001	0.000	0.000	0.000	0.000
135	1	148	ASN	0	0.008	0.021	57.045	-0.001	-0.001	0.000	0.000	0.000	0.000
136	1	149	PHE	0	0.012	-0.006	57.708	0.000	0.000	0.000	0.000	0.000	0.000
137	1	150	HIS	0	-0.025	-0.026	52.808	0.001	0.001	0.000	0.000	0.000	0.000
138	1	151	PHE	0	0.031	-0.014	54.133	0.000	0.000	0.000	0.000	0.000	0.000
139	1	152	PHE	0	-0.008	-0.022	47.598	-0.001	-0.001	0.000	0.000	0.000	0.000
140	1	153	ALA	0	0.018	0.007	52.213	0.000	0.000	0.000	0.000	0.000	0.000
141	1	154	VAL	0	-0.029	-0.024	47.936	-0.001	-0.001	0.000	0.000	0.000	0.000
142	1	155	GLY	0	0.019	-0.012	51.184	0.000	0.000	0.000	0.000	0.000	0.000
143	1	156	GLY	0	0.016	0.017	52.796	-0.001	-0.001	0.000	0.000	0.000	0.000
144	1	157	GLU	-1	-0.786	-0.880	53.717	-0.030	-0.030	0.000	0.000	0.000	0.000
145	1	158	PRO	0	0.009	-0.003	56.689	0.000	0.000	0.000	0.000	0.000	0.000
146	1	159	LEU	0	-0.009	0.007	56.934	0.000	0.000	0.000	0.000	0.000	0.000
147	1	160	GLU	-1	-0.753	-0.854	59.514	-0.023	-0.023	0.000	0.000	0.000	0.000
148	1	161	LEU	0	-0.058	-0.023	61.996	0.000	0.000	0.000	0.000	0.000	0.000
149	1	162	GLN	0	0.054	0.011	64.652	0.000	0.000	0.000	0.000	0.000	0.000
150	1	163	GLY	0	-0.025	-0.021	67.054	0.000	0.000	0.000	0.000	0.000	0.000
151	1	164	VAL	0	-0.040	-0.036	68.804	0.000	0.000	0.000	0.000	0.000	0.000
152	1	165	LEU	0	-0.035	-0.006	70.211	0.000	0.000	0.000	0.000	0.000	0.000
153	1	166	ALA	0	0.050	0.041	72.294	0.000	0.000	0.000	0.000	0.000	0.000
154	1	167	ASN	0	0.029	-0.012	74.225	0.000	0.000	0.000	0.000	0.000	0.000
155	1	168	TYR	0	0.007	0.013	77.162	0.000	0.000	0.000	0.000	0.000	0.000
156	1	169	ARG	1	0.840	0.927	78.120	0.010	0.010	0.000	0.000	0.000	0.000
157	1	170	THR	0	0.030	0.021	75.365	0.000	0.000	0.000	0.000	0.000	0.000
158	1	171	LYS	1	0.814	0.903	78.522	0.011	0.011	0.000	0.000	0.000	0.000
159	1	172	TYR	0	0.012	-0.037	72.132	0.000	0.000	0.000	0.000	0.000	0.000
160	1	173	PRO	0	-0.028	0.012	73.357	0.000	0.000	0.000	0.000	0.000	0.000
161	1	174	ALA	0	-0.005	-0.016	74.486	-0.001	-0.001	0.000	0.000	0.000	0.000
162	1	175	GLN	0	0.024	0.015	70.887	0.000	0.000	0.000	0.000	0.000	0.000
163	1	176	THR	0	-0.068	-0.016	69.593	-0.001	-0.001	0.000	0.000	0.000	0.000
164	1	177	VAL	0	0.010	0.021	68.962	0.000	0.000	0.000	0.000	0.000	0.000
165	1	178	THR	0	0.033	0.007	69.887	0.000	0.000	0.000	0.000	0.000	0.000
166	1	179	PRO	0	0.006	-0.002	71.279	0.000	0.000	0.000	0.000	0.000	0.000
167	1	180	LYS	1	0.946	0.967	73.504	0.016	0.016	0.000	0.000	0.000	0.000
168	1	181	ASN	0	-0.018	-0.014	76.978	0.000	0.000	0.000	0.000	0.000	0.000
169	1	182	ALA	0	0.043	0.025	78.446	0.000	0.000	0.000	0.000	0.000	0.000
170	1	183	THR	0	0.005	-0.008	79.401	0.000	0.000	0.000	0.000	0.000	0.000
171	1	184	VAL	0	0.046	-0.005	79.495	0.000	0.000	0.000	0.000	0.000	0.000
172	1	185	ASP	-1	-0.784	-0.870	78.045	-0.012	-0.012	0.000	0.000	0.000	0.000
173	1	186	SER	0	-0.038	-0.009	75.173	-0.001	-0.001	0.000	0.000	0.000	0.000
174	1	187	GLN	0	-0.005	-0.004	74.053	0.000	0.000	0.000	0.000	0.000	0.000
175	1	188	GLN	0	-0.125	-0.042	73.174	0.000	0.000	0.000	0.000	0.000	0.000
176	1	189	MET	0	-0.012	0.003	69.447	-0.001	-0.001	0.000	0.000	0.000	0.000
177	1	190	ASN	0	0.054	0.011	72.898	0.000	0.000	0.000	0.000	0.000	0.000
178	1	191	THR	0	0.009	-0.018	72.271	0.000	0.000	0.000	0.000	0.000	0.000
179	1	192	ASP	-1	-0.845	-0.892	73.434	-0.015	-0.015	0.000	0.000	0.000	0.000
180	1	193	HIS	1	0.698	0.849	71.752	0.015	0.015	0.000	0.000	0.000	0.000
181	1	194	LYS	1	0.881	0.954	67.510	0.018	0.018	0.000	0.000	0.000	0.000
182	1	195	ALA	0	-0.001	-0.015	67.524	0.000	0.000	0.000	0.000	0.000	0.000
183	1	196	VAL	0	-0.008	-0.002	62.880	-0.001	-0.001	0.000	0.000	0.000	0.000
184	1	197	LEU	0	-0.012	0.024	59.276	0.000	0.000	0.000	0.000	0.000	0.000
185	1	198	ASP	-1	-0.830	-0.914	61.340	-0.024	-0.024	0.000	0.000	0.000	0.000
186	1	199	LYS	1	0.840	0.917	63.024	0.023	0.023	0.000	0.000	0.000	0.000
187	1	200	ASP	-1	-0.720	-0.859	59.239	-0.025	-0.025	0.000	0.000	0.000	0.000
188	1	201	ASN	0	-0.040	-0.038	61.973	0.001	0.001	0.000	0.000	0.000	0.000
189	1	202	ALA	0	0.007	0.013	63.845	0.001	0.001	0.000	0.000	0.000	0.000
190	1	203	TYR	0	-0.003	-0.023	64.841	0.001	0.001	0.000	0.000	0.000	0.000
191	1	204	PRO	0	0.058	0.003	64.823	-0.001	-0.001	0.000	0.000	0.000	0.000
192	1	205	VAL	0	-0.009	-0.055	61.563	0.000	0.000	0.000	0.000	0.000	0.000
193	1	206	GLU	-1	-0.875	-0.909	64.441	-0.015	-0.015	0.000	0.000	0.000	0.000
194	1	207	CYS	0	-0.067	-0.005	67.291	0.001	0.001	0.000	0.000	0.000	0.000
195	1	208	TRP	0	-0.035	-0.028	64.925	0.000	0.000	0.000	0.000	0.000	0.000
196	1	209	VAL	0	0.042	0.053	62.465	0.000	0.000	0.000	0.000	0.000	0.000
197	1	210	PRO	0	-0.005	0.002	58.620	0.000	0.000	0.000	0.000	0.000	0.000
198	1	211	ASP	-1	-0.722	-0.839	61.600	-0.019	-0.019	0.000	0.000	0.000	0.000
199	1	212	PRO	0	-0.029	-0.014	60.769	-0.001	-0.001	0.000	0.000	0.000	0.000
200	1	213	SER	0	-0.130	-0.101	61.560	0.000	0.000	0.000	0.000	0.000	0.000
201	1	214	LYS	1	0.872	0.907	62.581	0.023	0.023	0.000	0.000	0.000	0.000
202	1	215	ASN	0	-0.037	0.011	57.770	-0.002	-0.002	0.000	0.000	0.000	0.000
203	1	216	GLU	-1	-0.837	-0.945	57.166	-0.026	-0.026	0.000	0.000	0.000	0.000
204	1	217	ASN	0	-0.080	-0.035	53.911	-0.002	-0.002	0.000	0.000	0.000	0.000
205	1	218	THR	0	-0.026	-0.017	53.454	-0.001	-0.001	0.000	0.000	0.000	0.000
206	1	219	ARG	1	0.875	0.942	49.732	0.035	0.035	0.000	0.000	0.000	0.000
207	1	220	TYR	0	0.050	0.026	52.556	-0.001	-0.001	0.000	0.000	0.000	0.000
208	1	221	PHE	0	-0.004	-0.002	48.682	0.000	0.000	0.000	0.000	0.000	0.000
209	1	222	GLY	0	0.018	0.001	53.014	0.000	0.000	0.000	0.000	0.000	0.000
210	1	223	THR	0	-0.039	-0.007	53.568	0.000	0.000	0.000	0.000	0.000	0.000
211	1	224	TYR	0	-0.010	0.012	56.234	0.000	0.000	0.000	0.000	0.000	0.000
212	1	225	THR	0	0.014	0.003	57.015	0.000	0.000	0.000	0.000	0.000	0.000
213	1	226	GLY	0	0.012	0.005	59.677	0.000	0.000	0.000	0.000	0.000	0.000
214	1	227	GLY	0	0.022	-0.017	62.894	0.000	0.000	0.000	0.000	0.000	0.000
215	1	228	GLU	-1	-0.917	-0.950	64.051	-0.008	-0.008	0.000	0.000	0.000	0.000
216	1	229	ASN	0	-0.051	-0.044	62.890	0.000	0.000	0.000	0.000	0.000	0.000
217	1	230	VAL	0	-0.014	0.034	58.823	0.000	0.000	0.000	0.000	0.000	0.000
218	1	231	PRO	0	0.019	0.019	55.324	0.000	0.000	0.000	0.000	0.000	0.000
219	1	232	PRO	0	0.039	0.019	53.950	0.000	0.000	0.000	0.000	0.000	0.000
220	1	233	VAL	0	-0.033	-0.026	48.797	0.000	0.000	0.000	0.000	0.000	0.000
221	1	234	LEU	0	-0.032	-0.022	48.237	-0.001	-0.001	0.000	0.000	0.000	0.000
222	1	235	HIS	0	0.005	0.009	43.158	0.000	0.000	0.000	0.000	0.000	0.000
223	1	236	ILE	0	-0.006	0.021	41.243	-0.001	-0.001	0.000	0.000	0.000	0.000
224	1	237	THR	0	-0.064	-0.062	37.067	0.001	0.001	0.000	0.000	0.000	0.000
225	1	238	ASN	0	0.053	0.037	33.285	0.001	0.001	0.000	0.000	0.000	0.000
226	1	239	THR	0	-0.018	-0.028	32.894	-0.004	-0.004	0.000	0.000	0.000	0.000
227	1	240	ALA	0	-0.002	0.019	35.477	-0.002	-0.002	0.000	0.000	0.000	0.000
228	1	241	THR	0	-0.021	-0.020	36.748	-0.002	-0.002	0.000	0.000	0.000	0.000
229	1	242	THR	0	-0.003	0.012	39.523	0.003	0.003	0.000	0.000	0.000	0.000
230	1	243	VAL	0	0.000	0.002	41.052	-0.002	-0.002	0.000	0.000	0.000	0.000
231	1	244	LEU	0	-0.004	-0.006	43.542	0.002	0.002	0.000	0.000	0.000	0.000
232	1	245	LEU	0	-0.062	-0.031	42.367	0.001	0.001	0.000	0.000	0.000	0.000
233	1	246	ASP	-1	-0.723	-0.858	46.406	-0.035	-0.035	0.000	0.000	0.000	0.000
234	1	247	GLU	-1	-0.913	-0.956	48.122	-0.032	-0.032	0.000	0.000	0.000	0.000
235	1	248	GLN	0	-0.077	-0.043	48.932	0.000	0.000	0.000	0.000	0.000	0.000
236	1	249	GLY	0	-0.041	-0.001	46.097	-0.002	-0.002	0.000	0.000	0.000	0.000
237	1	250	VAL	0	-0.125	-0.087	46.045	-0.004	-0.004	0.000	0.000	0.000	0.000
238	1	251	GLY	0	0.001	0.014	46.856	0.002	0.002	0.000	0.000	0.000	0.000
239	1	252	PRO	0	-0.072	-0.032	48.027	0.000	0.000	0.000	0.000	0.000	0.000
240	1	253	LEU	0	0.011	0.007	49.298	-0.003	-0.003	0.000	0.000	0.000	0.000
241	1	254	CYS	0	-0.080	-0.038	50.255	0.002	0.002	0.000	0.000	0.000	0.000
242	1	255	LYS	1	0.849	0.910	52.419	0.030	0.030	0.000	0.000	0.000	0.000
243	1	256	ALA	0	-0.002	0.018	55.861	0.000	0.000	0.000	0.000	0.000	0.000
244	1	257	ASP	-1	-0.825	-0.946	52.104	-0.043	-0.043	0.000	0.000	0.000	0.000
245	1	258	SER	0	-0.107	-0.053	52.821	0.000	0.000	0.000	0.000	0.000	0.000
246	1	259	LEU	0	0.023	0.022	47.263	0.000	0.000	0.000	0.000	0.000	0.000
247	1	260	TYR	0	-0.038	-0.016	51.436	0.001	0.001	0.000	0.000	0.000	0.000
248	1	261	VAL	0	0.017	0.003	49.737	0.000	0.000	0.000	0.000	0.000	0.000
249	1	262	SER	0	0.041	0.011	52.821	0.001	0.001	0.000	0.000	0.000	0.000
250	1	263	ALA	0	-0.020	-0.006	52.644	-0.001	-0.001	0.000	0.000	0.000	0.000
251	1	264	VAL	0	-0.006	0.013	54.766	0.001	0.001	0.000	0.000	0.000	0.000
252	1	265	ASP	-1	-0.775	-0.871	52.633	-0.026	-0.026	0.000	0.000	0.000	0.000
253	1	266	ILE	0	-0.002	0.031	55.749	0.000	0.000	0.000	0.000	0.000	0.000
254	1	267	CYS	0	-0.015	-0.019	54.594	0.000	0.000	0.000	0.000	0.000	0.000
255	1	268	GLY	0	0.022	0.014	56.461	0.001	0.001	0.000	0.000	0.000	0.000
256	1	269	LEU	0	-0.044	-0.039	59.712	0.000	0.000	0.000	0.000	0.000	0.000
257	1	270	PHE	0	-0.054	-0.018	60.208	0.000	0.000	0.000	0.000	0.000	0.000
258	1	271	THR	0	0.025	0.019	62.815	0.000	0.000	0.000	0.000	0.000	0.000
259	1	272	ASN	0	-0.023	0.001	65.266	0.000	0.000	0.000	0.000	0.000	0.000
260	1	273	THR	0	0.013	-0.027	66.955	0.000	0.000	0.000	0.000	0.000	0.000
261	1	274	SER	0	-0.046	-0.019	68.660	0.000	0.000	0.000	0.000	0.000	0.000
262	1	275	GLY	0	0.073	0.046	70.305	0.001	0.001	0.000	0.000	0.000	0.000
263	1	276	THR	0	-0.086	-0.046	70.119	0.000	0.000	0.000	0.000	0.000	0.000
264	1	277	GLN	0	0.037	-0.017	66.576	0.000	0.000	0.000	0.000	0.000	0.000
265	1	278	GLN	0	-0.024	0.002	64.331	0.000	0.000	0.000	0.000	0.000	0.000
266	1	279	TRP	0	0.055	0.013	62.410	0.000	0.000	0.000	0.000	0.000	0.000
267	1	280	LYS	1	0.900	0.975	55.176	0.019	0.019	0.000	0.000	0.000	0.000
268	1	281	GLY	0	0.031	0.012	57.020	0.000	0.000	0.000	0.000	0.000	0.000
269	1	282	LEU	0	-0.077	-0.059	50.903	0.000	0.000	0.000	0.000	0.000	0.000
270	1	283	PRO	0	0.026	0.023	50.138	0.000	0.000	0.000	0.000	0.000	0.000
271	1	284	ARG	1	0.868	0.926	48.323	0.029	0.029	0.000	0.000	0.000	0.000
272	1	285	TYR	0	-0.048	-0.050	39.663	0.000	0.000	0.000	0.000	0.000	0.000
273	1	286	PHE	0	0.026	-0.017	45.129	0.001	0.001	0.000	0.000	0.000	0.000
274	1	287	LYS	1	0.804	0.896	35.793	0.067	0.067	0.000	0.000	0.000	0.000
275	1	288	ILE	0	-0.025	-0.002	42.040	0.000	0.000	0.000	0.000	0.000	0.000
276	1	289	THR	0	-0.014	0.006	38.038	-0.003	-0.003	0.000	0.000	0.000	0.000
277	1	290	LEU	0	-0.019	-0.022	41.050	0.003	0.003	0.000	0.000	0.000	0.000
278	1	291	ARG	1	0.849	0.879	40.657	0.052	0.052	0.000	0.000	0.000	0.000
279	1	292	LYS	1	0.857	0.941	42.234	0.070	0.070	0.000	0.000	0.000	0.000
280	1	293	ARG	1	0.849	0.930	44.092	0.047	0.047	0.000	0.000	0.000	0.000
281	1	294	SER	0	0.036	0.038	46.615	0.002	0.002	0.000	0.000	0.000	0.000
282	1	295	VAL	0	-0.002	-0.005	48.461	0.001	0.001	0.000	0.000	0.000	0.000
283	1	296	LYS	1	0.906	0.938	52.058	0.040	0.040	0.000	0.000	0.000	0.000
284	1	297	ASN	0	-0.021	-0.023	55.235	-0.002	-0.002	0.000	0.000	0.000	0.000
285	1	298	PRO	0	0.024	0.031	57.140	0.001	0.001	0.000	0.000	0.000	0.000
286	1	299	TYR	0	0.029	0.011	59.151	0.001	0.001	0.000	0.000	0.000	0.000
287	1	300	PRO	0	-0.033	-0.011	61.488	0.000	0.000	0.000	0.000	0.000	0.000
288	1	301	ILE	0	0.021	0.018	63.278	0.000	0.000	0.000	0.000	0.000	0.000
289	1	302	SER	0	0.004	-0.015	66.543	0.000	0.000	0.000	0.000	0.000	0.000
290	1	303	PHE	0	0.013	0.018	69.247	0.000	0.000	0.000	0.000	0.000	0.000
291	1	304	LEU	0	-0.006	0.001	71.948	0.000	0.000	0.000	0.000	0.000	0.000
292	1	305	LEU	0	-0.002	0.002	70.929	-0.001	-0.001	0.000	0.000	0.000	0.000
293	1	306	SER	0	0.015	-0.021	67.850	-0.001	-0.001	0.000	0.000	0.000	0.000
294	1	307	ASP	-1	-0.858	-0.908	70.052	-0.020	-0.020	0.000	0.000	0.000	0.000
295	1	308	LEU	0	-0.044	-0.028	66.160	-0.001	-0.001	0.000	0.000	0.000	0.000
296	1	309	ILE	0	-0.009	-0.001	69.743	0.000	0.000	0.000	0.000	0.000	0.000
297	1	310	ASN	0	0.038	0.017	71.365	0.001	0.001	0.000	0.000	0.000	0.000
298	1	311	ARG	1	0.999	0.999	74.173	0.016	0.016	0.000	0.000	0.000	0.000
299	1	312	ARG	1	0.910	0.982	72.927	0.020	0.020	0.000	0.000	0.000	0.000
300	1	313	THR	0	0.001	-0.049	75.712	0.000	0.000	0.000	0.000	0.000	0.000
301	1	314	GLN	0	-0.033	0.021	77.384	0.000	0.000	0.000	0.000	0.000	0.000
302	1	315	ARG	1	0.846	0.907	79.988	0.015	0.015	0.000	0.000	0.000	0.000
303	1	316	VAL	0	-0.027	-0.033	83.350	0.000	0.000	0.000	0.000	0.000	0.000
304	1	317	ASP	-1	-0.875	-0.906	86.238	-0.013	-0.013	0.000	0.000	0.000	0.000
305	1	318	GLY	0	-0.015	-0.028	89.509	0.000	0.000	0.000	0.000	0.000	0.000
306	1	319	GLN	0	0.032	0.028	91.888	0.000	0.000	0.000	0.000	0.000	0.000
307	1	320	PRO	0	0.037	0.047	92.944	0.000	0.000	0.000	0.000	0.000	0.000
308	1	321	MET	0	0.026	0.029	91.881	0.000	0.000	0.000	0.000	0.000	0.000
309	1	322	ILE	0	-0.003	-0.010	90.321	0.000	0.000	0.000	0.000	0.000	0.000
310	1	323	GLY	0	0.038	0.027	94.190	0.000	0.000	0.000	0.000	0.000	0.000
311	1	324	MET	0	0.004	-0.026	96.054	0.000	0.000	0.000	0.000	0.000	0.000
312	1	325	SER	0	-0.013	-0.002	98.094	0.000	0.000	0.000	0.000	0.000	0.000
313	1	326	SER	0	-0.078	-0.036	95.450	0.000	0.000	0.000	0.000	0.000	0.000
314	1	327	GLN	0	0.027	-0.016	96.802	0.000	0.000	0.000	0.000	0.000	0.000
315	1	328	VAL	0	-0.051	-0.018	94.333	0.000	0.000	0.000	0.000	0.000	0.000
316	1	329	GLU	-1	-0.939	-0.974	97.301	-0.011	-0.011	0.000	0.000	0.000	0.000
317	1	330	GLU	-1	-0.832	-0.889	98.789	-0.010	-0.010	0.000	0.000	0.000	0.000
318	1	331	VAL	0	-0.048	-0.023	93.728	0.000	0.000	0.000	0.000	0.000	0.000
319	1	332	ARG	1	0.826	0.900	96.070	0.011	0.011	0.000	0.000	0.000	0.000
320	1	333	VAL	0	-0.013	-0.017	91.543	0.000	0.000	0.000	0.000	0.000	0.000
321	1	334	TYR	0	-0.023	-0.006	93.324	0.000	0.000	0.000	0.000	0.000	0.000
322	1	335	GLU	-1	-0.951	-0.992	88.733	-0.014	-0.014	0.000	0.000	0.000	0.000
323	1	336	ASP	-1	-0.916	-0.933	91.603	-0.012	-0.012	0.000	0.000	0.000	0.000
324	1	337	THR	0	-0.100	-0.058	92.987	0.000	0.000	0.000	0.000	0.000	0.000
325	1	338	GLU	-1	-0.789	-0.855	96.594	-0.010	-0.010	0.000	0.000	0.000	0.000
326	1	339	GLU	-1	-0.969	-0.982	100.112	-0.010	-0.010	0.000	0.000	0.000	0.000
327	1	340	LEU	0	-0.019	-0.025	103.315	0.000	0.000	0.000	0.000	0.000	0.000
328	1	341	PRO	0	0.019	0.019	103.923	0.000	0.000	0.000	0.000	0.000	0.000
329	1	342	GLY	0	-0.017	-0.014	106.976	0.000	0.000	0.000	0.000	0.000	0.000
330	1	343	ASP	-1	-0.821	-0.909	109.495	-0.009	-0.009	0.000	0.000	0.000	0.000
331	1	344	PRO	0	-0.024	0.003	106.558	0.000	0.000	0.000	0.000	0.000	0.000
332	1	345	ASP	-1	-0.841	-0.935	106.508	-0.010	-0.010	0.000	0.000	0.000	0.000
333	1	346	MET	0	-0.132	-0.049	104.788	0.000	0.000	0.000	0.000	0.000	0.000
334	1	347	ILE	0	-0.032	-0.011	103.809	0.000	0.000	0.000	0.000	0.000	0.000
335	1	348	ARG	1	0.825	0.865	100.301	0.010	0.010	0.000	0.000	0.000	0.000
336	1	349	TYR	0	-0.012	-0.011	99.281	0.000	0.000	0.000	0.000	0.000	0.000
337	1	350	ILE	0	-0.020	-0.021	95.440	0.000	0.000	0.000	0.000	0.000	0.000
338	1	351	ASP	-1	-0.817	-0.897	98.704	-0.009	-0.009	0.000	0.000	0.000	0.000
339	1	352	GLU	-1	-1.002	-0.997	97.343	-0.009	-0.009	0.000	0.000	0.000	0.000
340	1	353	PHE	0	-0.068	-0.054	95.439	0.000	0.000	0.000	0.000	0.000	0.000
341	1	354	GLY	0	-0.046	0.004	95.997	0.000	0.000	0.000	0.000	0.000	0.000
342	1	355	GLN	0	-0.007	-0.010	96.407	0.000	0.000	0.000	0.000	0.000	0.000
343	1	356	THR	0	-0.019	-0.007	99.660	0.000	0.000	0.000	0.000	0.000	0.000
344	1	357	THR	0	0.036	0.018	103.070	0.000	0.000	0.000	0.000	0.000	0.000
345	1	358	THR	0	-0.071	-0.048	105.131	0.000	0.000	0.000	0.000	0.000	0.000
346	1	359	ARG	1	0.869	0.904	108.136	0.009	0.009	0.000	0.000	0.000	0.000
347	1	360	MET	0	-0.019	0.005	110.782	0.000	0.000	0.000	0.000	0.000	0.000
348	1	361	GLN	0	0.006	0.028	108.168	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(1:14:PRO)