FMO DATABASE

FMODB ID: YZ232

Calculation Name: 1IY9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IY9

Chain ID: A

ChEMBL ID:

UniProt ID: P70998

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	274
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3961911.505167
FMO2-HF: Nuclear repulsion	3853501.006145
FMO2-HF: Total energy	-108410.499022
FMO2-MP2: Total energy	-108729.216661

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-0.854	3.016	0.011	-1.785	-2.094	0.006

Interaction energy analysis for fragmet #1(A:2:SER)

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 : 0.014

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	4	LEU	0	-0.007	0.017	3.390	-1.882	1.375	0.007	-1.597	-1.665	0.006
4	A	5	TRP	0	-0.040	-0.043	4.861	-0.929	-0.890	-0.001	-0.013	-0.025	0.000
5	A	6	TYR	0	-0.027	-0.016	8.235	0.145	0.145	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.039	-0.030	11.407	-0.122	-0.122	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.780	-0.869	14.548	-0.110	-0.110	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.865	0.925	18.043	0.075	0.075	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.109	0.044	20.798	0.012	0.012	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.016	0.003	23.324	0.011	0.011	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.957	0.964	24.008	0.033	0.033	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.061	-0.047	24.501	0.007	0.007	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.019	0.009	22.810	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.009	0.000	19.869	0.022	0.022	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.011	0.051	17.239	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.034	-0.041	12.412	0.013	0.013	0.000	0.000	0.000	0.000
17	A	18	MET	0	0.036	0.025	11.515	-0.083	-0.083	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.861	0.935	3.499	5.566	6.013	0.007	-0.147	-0.308	0.000
19	A	20	VAL	0	-0.012	-0.017	6.263	-0.068	-0.068	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.056	-0.039	4.139	-0.927	-0.878	-0.001	-0.026	-0.021	0.000
21	A	22	LYS	1	0.779	0.864	4.774	0.280	0.358	-0.001	-0.002	-0.075	0.000
22	A	23	THR	0	0.012	0.013	7.146	0.026	0.026	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.096	-0.044	10.537	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.068	-0.052	13.649	0.033	0.033	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.014	0.023	14.769	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.849	-0.916	17.028	0.030	0.030	0.000	0.000	0.000	0.000
27	A	28	GLN	0	0.005	0.016	20.746	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.060	-0.026	23.402	0.006	0.006	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.889	-0.953	26.279	0.009	0.009	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.068	-0.041	28.767	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	GLN	0	0.005	0.001	24.362	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	33	HIS	0	-0.047	-0.031	17.401	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.000	0.017	19.437	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.789	-0.900	15.079	0.070	0.070	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.056	0.006	15.827	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.004	-0.019	9.925	0.023	0.023	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.752	-0.854	9.087	-0.831	-0.831	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.061	-0.049	8.612	-0.194	-0.194	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.884	-0.936	7.643	-1.302	-1.302	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.909	-0.926	9.732	-0.527	-0.527	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.005	-0.042	12.823	0.080	0.080	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.058	0.056	13.315	0.076	0.076	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.031	-0.028	13.417	-0.080	-0.080	0.000	0.000	0.000	0.000
44	A	45	MET	0	-0.019	-0.005	14.149	0.024	0.024	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.018	0.009	15.465	0.014	0.014	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.011	-0.019	13.489	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.004	0.000	18.495	0.016	0.016	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.836	-0.924	21.734	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	50	GLY	0	-0.044	-0.021	18.421	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	MET	0	-0.062	-0.025	18.941	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.001	-0.014	17.169	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.016	0.016	19.697	0.008	0.008	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.035	-0.036	20.439	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.007	-0.011	16.829	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.866	-0.944	16.856	-0.293	-0.293	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.775	0.901	16.367	0.509	0.509	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.826	-0.893	19.683	-0.241	-0.241	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.748	-0.869	22.069	-0.149	-0.149	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.072	-0.029	23.813	0.019	0.019	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.014	0.025	26.268	0.016	0.016	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.063	0.024	27.088	0.012	0.012	0.000	0.000	0.000	0.000
62	A	63	HIS	1	0.805	0.912	25.592	0.144	0.144	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.703	-0.858	29.974	-0.128	-0.128	0.000	0.000	0.000	0.000
64	A	65	MET	0	-0.032	-0.007	31.924	0.009	0.009	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.011	0.041	31.944	0.008	0.008	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.006	-0.003	34.272	0.007	0.007	0.000	0.000	0.000	0.000
67	A	68	HIS	0	0.002	-0.005	34.296	0.012	0.012	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.020	0.033	37.420	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.021	0.026	38.410	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.015	-0.009	38.694	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	PHE	0	-0.001	-0.014	39.628	0.004	0.004	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.051	-0.039	43.403	0.002	0.002	0.000	0.000	0.000	0.000
73	A	74	HIS	0	0.028	0.030	45.341	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.005	0.013	47.269	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.070	-0.050	48.555	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.005	0.025	44.146	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.856	-0.923	46.087	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	79	HIS	0	0.031	0.025	45.022	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.007	-0.002	39.500	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.002	0.017	39.427	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.002	0.000	33.374	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.004	-0.007	35.676	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.041	0.009	31.915	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.012	0.010	29.910	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.030	0.015	28.030	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.768	-0.896	24.399	-0.125	-0.125	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.005	-0.010	26.190	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.036	0.007	27.960	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.008	-0.014	28.728	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	ILE	0	0.013	0.016	32.034	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.768	0.851	26.276	0.144	0.144	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.758	-0.854	31.250	-0.115	-0.115	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.030	0.002	34.058	0.004	0.004	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.044	-0.012	35.009	0.004	0.004	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.794	0.889	31.829	0.116	0.116	0.000	0.000	0.000	0.000
96	A	97	HIS	1	0.828	0.913	38.281	0.076	0.076	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.017	-0.004	41.608	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.038	-0.022	44.427	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.010	0.021	41.239	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.786	0.884	44.112	0.043	0.043	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.848	0.905	42.920	0.036	0.036	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.014	0.002	38.462	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	THR	0	0.000	-0.007	39.177	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.007	0.004	31.523	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.009	0.003	36.002	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.841	-0.939	30.099	-0.058	-0.058	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.033	0.038	31.186	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.771	-0.879	26.786	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.012	-0.006	28.974	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.845	0.907	24.958	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.023	0.036	24.189	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.015	0.009	24.791	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.990	-0.988	25.230	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	115	TYR	0	-0.012	-0.027	20.535	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.037	0.011	21.278	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.850	0.931	23.065	0.053	0.053	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.880	0.962	19.720	0.046	0.046	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.015	-0.025	16.778	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.037	0.035	18.390	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.070	0.046	20.794	0.014	0.014	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.030	-0.019	21.889	0.016	0.016	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.047	-0.013	21.664	0.004	0.004	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.056	0.024	25.260	0.011	0.011	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.034	-0.018	27.127	0.011	0.011	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.872	0.919	28.770	0.079	0.079	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.002	0.000	29.383	0.006	0.006	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.949	-0.975	31.581	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.831	-0.900	34.547	-0.057	-0.057	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.015	0.001	37.140	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.800	0.899	39.977	0.061	0.061	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.040	-0.018	35.229	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.849	-0.898	38.664	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.012	-0.005	33.094	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.058	-0.036	36.437	0.005	0.005	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.002	0.005	32.870	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.910	-0.967	35.243	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.837	-0.925	36.297	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.075	0.030	36.511	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.034	0.010	35.657	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.055	-0.045	40.293	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	HIS	0	0.015	0.022	40.879	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	ILE	0	0.010	0.008	40.264	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.021	-0.010	43.735	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.863	0.926	45.772	0.019	0.019	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.001	0.013	45.514	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.924	-0.957	48.082	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	148	ASN	0	-0.053	-0.047	50.715	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	GLN	0	0.024	0.025	47.060	0.002	0.002	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.061	-0.030	43.591	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.785	-0.869	46.038	-0.042	-0.042	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.033	-0.005	40.837	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.009	0.000	40.185	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	MET	0	-0.047	-0.005	35.722	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.033	-0.039	36.414	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.874	-0.921	30.213	-0.082	-0.082	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.045	0.026	32.768	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.003	-0.025	34.166	0.003	0.003	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.895	-0.945	36.380	-0.046	-0.046	0.000	0.000	0.000	0.000
159	A	160	PRO	0	-0.054	-0.021	36.836	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	VAL	0	0.008	0.005	35.164	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.031	0.030	38.107	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	PRO	0	-0.019	-0.044	39.974	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.037	0.046	43.155	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.027	-0.031	44.518	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.014	0.000	43.750	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.013	-0.014	47.346	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	PHE	0	-0.020	0.012	48.593	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.052	0.012	50.292	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.876	0.940	42.306	0.039	0.039	0.000	0.000	0.000	0.000
170	A	171	GLY	0	-0.017	-0.006	46.935	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.004	0.002	38.998	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.056	0.007	40.484	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.045	0.025	45.739	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.006	0.003	46.720	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	ILE	0	-0.009	-0.005	41.526	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.010	-0.013	45.690	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.809	0.913	48.958	0.026	0.026	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.045	0.035	46.039	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.034	-0.003	44.860	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.850	0.907	48.331	0.041	0.041	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.872	-0.936	51.212	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.851	-0.904	52.076	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.024	-0.008	48.297	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.049	-0.040	43.357	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	PHE	0	-0.002	0.005	40.377	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.016	0.000	36.505	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.023	0.019	36.230	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	GLN	0	0.041	0.047	29.134	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.061	-0.072	33.804	0.007	0.007	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.782	-0.866	30.073	-0.096	-0.096	0.000	0.000	0.000	0.000
191	A	192	ASN	0	0.017	0.008	29.482	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.000	-0.016	31.642	0.006	0.006	0.000	0.000	0.000	0.000
193	A	194	TRP	0	-0.044	-0.022	30.568	0.005	0.005	0.000	0.000	0.000	0.000
194	A	195	PHE	0	-0.053	-0.031	26.250	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.023	-0.011	31.044	0.007	0.007	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.031	0.019	33.588	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.899	-0.960	36.669	-0.053	-0.053	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.020	-0.003	34.950	0.004	0.004	0.000	0.000	0.000	0.000
199	A	200	ILE	0	0.056	0.036	35.129	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.044	-0.030	38.809	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.064	-0.048	41.068	0.005	0.005	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.055	0.043	38.482	0.003	0.003	0.000	0.000	0.000	0.000
203	A	204	GLN	0	0.026	0.009	41.743	0.002	0.002	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.773	0.866	43.555	0.042	0.042	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.742	-0.867	44.174	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.045	-0.019	42.672	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.915	0.969	46.009	0.046	0.046	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.958	-0.975	48.840	-0.034	-0.034	0.000	0.000	0.000	0.000
209	A	210	ILE	0	-0.075	-0.037	48.258	0.002	0.002	0.000	0.000	0.000	0.000
210	A	211	PHE	0	-0.021	0.001	45.965	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	PRO	0	-0.017	-0.001	50.195	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.033	-0.017	47.641	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.017	-0.013	44.679	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.810	0.920	43.797	0.058	0.058	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.046	0.022	38.551	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	TYR	0	-0.020	-0.051	35.694	0.002	0.002	0.000	0.000	0.000	0.000
217	A	218	THR	0	0.004	-0.011	34.161	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.005	-0.003	31.097	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.065	-0.030	26.178	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	221	ILE	0	0.022	0.015	23.776	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	222	PRO	0	-0.022	-0.018	21.109	0.004	0.004	0.000	0.000	0.000	0.000
222	A	223	THR	0	0.002	-0.021	17.821	-0.027	-0.027	0.000	0.000	0.000	0.000
223	A	224	TYR	0	-0.046	-0.026	20.601	0.015	0.015	0.000	0.000	0.000	0.000
224	A	225	PRO	0	0.028	0.008	23.611	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.046	-0.030	25.014	0.012	0.012	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.004	0.022	25.524	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.067	-0.028	26.320	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	TRP	0	0.040	-0.002	27.769	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.025	-0.018	30.555	0.004	0.004	0.000	0.000	0.000	0.000
230	A	231	PHE	0	-0.008	0.009	30.730	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	THR	0	0.019	0.019	36.102	0.002	0.002	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.037	-0.017	39.531	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.027	0.019	41.974	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.055	-0.063	45.065	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.825	0.894	47.700	0.037	0.037	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.817	0.910	50.762	0.038	0.038	0.000	0.000	0.000	0.000
237	A	238	TYR	0	-0.020	-0.033	49.048	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.723	-0.847	48.738	-0.057	-0.057	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.041	0.020	44.009	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.018	-0.019	44.531	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	242	ALA	0	-0.055	-0.026	47.461	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	VAL	0	-0.040	0.000	45.727	0.002	0.002	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.875	-0.936	48.856	-0.050	-0.050	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.837	-0.914	48.444	-0.066	-0.066	0.000	0.000	0.000	0.000
245	A	246	SER	0	-0.018	-0.021	48.747	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	247	ARG	1	0.818	0.932	46.613	0.058	0.058	0.000	0.000	0.000	0.000
247	A	248	PHE	0	-0.031	-0.022	43.170	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	PHE	0	-0.021	-0.011	41.860	0.003	0.003	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.930	-0.957	41.597	-0.078	-0.078	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.041	-0.028	37.092	0.002	0.002	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.938	-0.958	32.482	-0.119	-0.119	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.069	-0.036	32.547	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.862	0.926	25.024	0.187	0.187	0.000	0.000	0.000	0.000
254	A	255	TYR	0	-0.025	-0.011	29.342	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	256	TYR	0	0.004	-0.036	31.621	0.005	0.005	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.009	0.008	34.933	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.906	0.946	38.161	0.071	0.071	0.000	0.000	0.000	0.000
258	A	259	ASP	-1	-0.879	-0.951	40.679	-0.082	-0.082	0.000	0.000	0.000	0.000
259	A	260	ILE	0	-0.004	-0.001	35.175	0.002	0.002	0.000	0.000	0.000	0.000
260	A	261	HIS	0	-0.011	0.025	38.553	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.825	0.900	40.399	0.066	0.066	0.000	0.000	0.000	0.000
262	A	263	ALA	0	0.008	0.001	39.394	0.001	0.001	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.019	0.018	37.158	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	265	PHE	0	-0.015	-0.012	38.461	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	VAL	0	-0.062	-0.010	40.968	0.005	0.005	0.000	0.000	0.000	0.000
266	A	267	LEU	0	0.005	0.006	38.672	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	268	PRO	0	0.003	0.007	36.630	0.003	0.003	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.834	0.880	39.861	0.066	0.066	0.000	0.000	0.000	0.000
269	A	270	PHE	0	0.023	-0.008	34.742	0.004	0.004	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.041	0.026	36.837	0.002	0.002	0.000	0.000	0.000	0.000
271	A	272	SER	0	-0.014	-0.007	39.763	0.004	0.004	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.849	-0.898	43.192	-0.062	-0.062	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.025	0.016	37.900	0.003	0.003	0.000	0.000	0.000	0.000
274	A	275	ILE	0	-0.040	-0.001	42.512	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)