FMO DATABASE

FMODB ID: 8946Y

Calculation Name: 3IGF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IGF

Chain ID: A

ChEMBL ID:

UniProt ID: Q8YNT0

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	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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4861827.806096
FMO2-HF: Nuclear repulsion	4735798.350178
FMO2-HF: Total energy	-126029.455918
FMO2-MP2: Total energy	-126407.49408

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:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-13.75	-7.752	14.304	-9.054	-11.25	-0.072

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.001

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	ILE	0	-0.033	-0.015	3.072	-0.699	1.701	0.070	-1.129	-1.341	0.004
4	A	5	LEU	0	0.014	0.000	5.391	0.322	0.352	-0.001	-0.003	-0.026	0.000
5	A	6	THR	0	-0.053	-0.050	8.408	0.172	0.172	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.045	0.018	11.730	0.030	0.030	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.044	-0.016	15.403	0.012	0.012	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.070	0.021	18.583	0.023	0.023	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.938	0.970	22.047	0.205	0.205	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.055	0.029	24.181	0.014	0.014	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.010	0.007	21.728	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.057	0.028	21.308	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.009	0.002	22.022	0.001	0.001	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.876	0.944	18.054	0.323	0.323	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.041	-0.002	17.284	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.914	0.957	17.426	0.137	0.137	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.023	0.027	15.525	0.012	0.012	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.001	0.007	13.226	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.002	-0.006	13.175	0.005	0.005	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.008	0.004	15.030	0.032	0.032	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.031	0.016	11.833	0.030	0.030	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.004	-0.004	10.401	0.028	0.028	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.934	0.967	11.420	0.124	0.124	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.028	0.029	14.068	0.050	0.050	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.010	-0.006	8.104	0.046	0.046	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.024	0.025	11.073	0.101	0.101	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.091	-0.059	11.807	0.061	0.061	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.037	-0.021	13.102	0.011	0.011	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.028	-0.016	12.885	0.040	0.040	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.901	0.971	6.693	-0.320	-0.320	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.863	0.907	6.000	-2.836	-2.836	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.002	-0.005	5.565	0.172	0.172	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.023	0.009	6.106	0.043	0.043	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.014	-0.005	7.396	-0.217	-0.217	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.011	-0.003	10.057	0.071	0.071	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.049	0.025	11.570	-0.064	-0.064	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.016	-0.004	15.004	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.008	-0.007	17.603	0.026	0.026	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.838	-0.917	20.347	-0.190	-0.190	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.017	-0.002	22.026	0.002	0.002	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.015	-0.007	22.058	0.015	0.015	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.012	0.015	15.499	0.012	0.012	0.000	0.000	0.000	0.000
43	A	44	PRO	0	0.001	-0.017	19.845	0.016	0.016	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.012	0.002	21.535	0.016	0.016	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.083	-0.036	21.076	0.010	0.010	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.045	-0.028	16.465	0.009	0.009	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.995	-0.975	20.962	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.027	-0.014	19.483	0.023	0.023	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.047	-0.021	22.053	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.027	0.018	17.084	0.007	0.007	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.002	-0.006	18.623	0.007	0.007	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.026	-0.021	17.375	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.837	-0.897	15.612	-0.050	-0.050	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.008	-0.004	11.683	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	56	GLN	0	0.013	0.011	14.161	0.019	0.019	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.020	-0.013	14.843	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.006	0.002	15.355	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.011	-0.006	15.964	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.032	0.015	15.159	0.020	0.020	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.059	-0.025	10.909	0.047	0.047	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.028	0.017	10.276	0.007	0.007	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.832	-0.884	10.257	0.286	0.286	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.007	-0.003	11.168	-0.066	-0.066	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.001	0.014	11.502	0.031	0.031	0.000	0.000	0.000	0.000
65	A	66	GLN	0	0.003	0.004	14.223	-0.054	-0.054	0.000	0.000	0.000	0.000
66	A	67	PHE	0	-0.006	-0.019	10.044	0.015	0.015	0.000	0.000	0.000	0.000
67	A	68	GLN	0	0.048	0.015	16.176	0.010	0.010	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.035	-0.004	19.529	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.052	0.030	20.461	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.053	0.032	19.956	0.008	0.008	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.007	0.002	15.243	0.011	0.011	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.005	-0.004	18.916	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.920	-0.956	21.903	-0.065	-0.065	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.820	0.875	17.042	0.089	0.089	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.020	-0.019	17.219	0.007	0.007	0.000	0.000	0.000	0.000
76	A	77	TRP	0	-0.039	-0.019	20.883	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.841	-0.928	23.710	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.965	-0.980	19.730	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.031	-0.011	23.196	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.876	0.970	25.569	0.059	0.059	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.910	0.952	23.045	0.007	0.007	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.005	0.000	23.173	0.007	0.007	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.705	-0.858	27.043	-0.043	-0.043	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.005	0.003	30.263	0.004	0.004	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.024	-0.013	26.695	0.004	0.004	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.100	-0.050	25.721	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.070	-0.012	31.620	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.924	0.958	34.546	0.022	0.022	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.014	-0.009	37.834	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.058	-0.016	35.433	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.040	-0.032	34.565	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.012	-0.022	30.219	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.916	0.943	32.611	0.023	0.023	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.985	-0.994	33.649	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.026	0.027	31.263	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	TYR	0	0.008	0.011	31.396	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.035	-0.002	27.207	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.024	-0.017	27.513	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.908	-0.942	29.265	-0.063	-0.063	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.061	-0.015	26.444	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.001	-0.001	28.206	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.023	-0.017	23.062	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.014	0.002	25.566	0.006	0.006	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.069	0.019	24.500	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.021	0.002	22.007	0.008	0.008	0.000	0.000	0.000	0.000
106	A	107	MET	0	-0.014	-0.006	20.484	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.842	-0.931	19.452	-0.287	-0.287	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.008	0.002	16.811	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.009	0.002	15.519	-0.069	-0.069	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.053	-0.033	15.394	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.034	0.031	13.697	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.011	-0.004	10.178	-0.087	-0.087	0.000	0.000	0.000	0.000
113	A	114	ASN	0	0.040	0.026	10.397	-0.188	-0.188	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.058	0.039	11.023	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.017	-0.008	5.881	0.003	0.003	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.857	0.925	6.263	0.144	0.144	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.948	-0.977	7.331	-0.220	-0.220	0.000	0.000	0.000	0.000
118	A	119	TYR	0	0.010	-0.004	6.228	0.276	0.276	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.843	-0.909	1.883	-13.635	-15.929	10.088	-4.293	-3.501	-0.048
120	A	121	ALA	0	-0.045	-0.030	3.954	1.456	1.722	0.001	-0.039	-0.228	0.000
121	A	122	SER	0	-0.097	-0.037	6.110	0.510	0.510	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.025	0.016	5.052	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.892	0.931	5.848	-0.352	-0.352	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.088	-0.079	2.932	-0.775	-0.342	0.131	-0.154	-0.411	0.001
125	A	126	ASP	-1	-0.811	-0.881	2.478	3.735	5.198	1.859	-1.262	-2.060	-0.015
126	A	127	THR	0	-0.067	-0.043	2.767	-3.178	-1.367	1.267	-1.443	-1.635	-0.015
127	A	128	ILE	0	0.004	0.018	2.595	-0.213	0.515	0.451	-0.141	-1.039	0.000
128	A	129	VAL	0	-0.003	0.005	4.759	-0.323	-0.345	-0.001	-0.004	0.027	0.000
129	A	130	TYR	0	0.011	-0.013	8.130	0.140	0.140	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.841	-0.885	10.369	-0.334	-0.334	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.040	0.018	14.049	0.036	0.036	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.027	-0.058	15.581	0.030	0.030	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.011	0.007	17.306	0.032	0.032	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.767	-0.883	18.549	-0.313	-0.313	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.020	-0.004	19.554	-0.039	-0.039	0.000	0.000	0.000	0.000
136	A	137	PHE	0	-0.002	-0.008	20.603	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.019	0.018	14.594	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.031	-0.010	15.772	-0.070	-0.070	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.876	0.940	17.260	0.268	0.268	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.039	0.006	12.050	0.024	0.024	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.035	0.006	10.714	-0.029	-0.029	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.046	0.025	13.673	-0.058	-0.058	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.008	-0.005	15.258	0.070	0.070	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.007	0.010	12.363	0.085	0.085	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.825	-0.937	15.436	-0.373	-0.373	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.038	-0.015	17.979	0.071	0.071	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.001	-0.009	17.363	0.052	0.052	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.021	0.026	18.528	0.042	0.042	0.000	0.000	0.000	0.000
149	A	150	TRP	0	-0.025	-0.025	20.474	0.039	0.039	0.000	0.000	0.000	0.000
150	A	151	TYR	0	0.046	0.012	23.534	0.024	0.024	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.005	0.013	21.831	0.023	0.023	0.000	0.000	0.000	0.000
152	A	153	ARG	1	0.889	0.934	24.318	0.208	0.208	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.832	0.927	26.036	0.169	0.169	0.000	0.000	0.000	0.000
154	A	155	PHE	0	-0.036	-0.044	28.156	0.012	0.012	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.860	0.927	23.879	0.140	0.140	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.023	-0.021	28.388	0.008	0.008	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.061	-0.002	32.101	0.007	0.007	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.013	0.004	32.468	0.004	0.004	0.000	0.000	0.000	0.000
159	A	195	THR	0	0.057	0.010	23.814	0.005	0.005	0.000	0.000	0.000	0.000
160	A	196	ASN	0	0.018	0.003	23.441	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	197	GLN	0	0.067	0.022	16.888	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	198	VAL	0	-0.001	0.017	18.314	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	199	ASN	0	0.041	0.022	17.862	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	200	ASN	0	0.057	0.043	16.258	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	201	PHE	0	0.026	0.020	13.228	-0.044	-0.044	0.000	0.000	0.000	0.000
166	A	202	LEU	0	-0.028	-0.033	13.086	-0.091	-0.091	0.000	0.000	0.000	0.000
167	A	203	ASP	-1	-0.894	-0.944	13.942	-0.371	-0.371	0.000	0.000	0.000	0.000
168	A	204	LYS	1	0.959	0.994	7.638	0.171	0.171	0.000	0.000	0.000	0.000
169	A	205	GLY	0	-0.012	-0.002	9.664	-0.219	-0.219	0.000	0.000	0.000	0.000
170	A	206	LYS	1	0.854	0.907	10.734	0.227	0.227	0.000	0.000	0.000	0.000
171	A	207	GLU	-1	-0.952	-0.975	10.458	-0.373	-0.373	0.000	0.000	0.000	0.000
172	A	208	ALA	0	-0.041	-0.020	6.435	-0.054	-0.054	0.000	0.000	0.000	0.000
173	A	209	LEU	0	-0.015	-0.007	8.029	-0.135	-0.135	0.000	0.000	0.000	0.000
174	A	210	ALA	0	-0.026	-0.017	10.637	0.059	0.059	0.000	0.000	0.000	0.000
175	A	211	ASP	-1	-0.875	-0.929	8.147	-0.704	-0.704	0.000	0.000	0.000	0.000
176	A	212	PRO	0	-0.013	0.006	8.707	-0.364	-0.364	0.000	0.000	0.000	0.000
177	A	213	LYS	1	0.938	0.970	7.143	0.108	0.108	0.000	0.000	0.000	0.000
178	A	214	ARG	1	0.799	0.890	2.413	4.468	5.651	0.439	-0.586	-1.036	0.001
179	A	215	VAL	0	-0.028	-0.001	5.454	-1.037	-1.037	0.000	0.000	0.000	0.000
180	A	216	ALA	0	0.014	0.019	8.378	0.376	0.376	0.000	0.000	0.000	0.000
181	A	217	ALA	0	-0.025	-0.008	10.804	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	218	PHE	0	-0.027	0.006	12.678	0.051	0.051	0.000	0.000	0.000	0.000
183	A	219	LEU	0	-0.007	-0.004	16.255	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	220	VAL	0	-0.009	0.005	18.623	0.012	0.012	0.000	0.000	0.000	0.000
185	A	221	THR	0	-0.029	-0.033	21.245	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	222	THR	0	0.034	0.054	25.001	0.008	0.008	0.000	0.000	0.000	0.000
187	A	223	ALA	0	0.019	-0.005	28.302	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	224	ASP	-1	-0.836	-0.923	31.135	-0.126	-0.126	0.000	0.000	0.000	0.000
189	A	225	PRO	0	0.047	0.012	31.509	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	226	LEU	0	-0.026	-0.017	32.634	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	227	GLU	-1	-0.916	-0.956	27.161	-0.193	-0.193	0.000	0.000	0.000	0.000
192	A	228	VAL	0	0.056	0.032	27.787	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	229	VAL	0	-0.019	-0.013	28.286	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	230	SER	0	-0.070	-0.045	27.023	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	231	VAL	0	0.009	-0.003	22.761	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	232	ARG	1	0.967	0.990	23.914	0.156	0.156	0.000	0.000	0.000	0.000
197	A	233	TYR	0	0.013	0.017	25.805	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	234	LEU	0	-0.016	-0.018	21.202	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	235	TRP	0	0.008	0.020	20.929	-0.029	-0.029	0.000	0.000	0.000	0.000
200	A	236	GLY	0	0.068	0.032	21.680	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	237	SER	0	-0.032	-0.048	22.547	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	238	ALA	0	0.003	-0.001	17.685	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	239	GLN	0	-0.002	0.009	18.468	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	240	GLN	0	-0.091	-0.053	20.323	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	241	ILE	0	-0.058	-0.032	15.833	0.019	0.019	0.000	0.000	0.000	0.000
206	A	242	GLY	0	-0.069	-0.038	16.604	-0.039	-0.039	0.000	0.000	0.000	0.000
207	A	243	LEU	0	0.018	0.029	12.387	-0.057	-0.057	0.000	0.000	0.000	0.000
208	A	244	THR	0	0.044	0.010	12.937	0.134	0.134	0.000	0.000	0.000	0.000
209	A	245	ILE	0	-0.055	-0.031	14.446	-0.069	-0.069	0.000	0.000	0.000	0.000
210	A	246	GLY	0	0.023	-0.006	15.446	0.050	0.050	0.000	0.000	0.000	0.000
211	A	247	GLY	0	0.037	0.025	16.344	0.052	0.052	0.000	0.000	0.000	0.000
212	A	248	VAL	0	-0.049	-0.020	18.990	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	249	ILE	0	-0.012	0.002	17.810	0.020	0.020	0.000	0.000	0.000	0.000
214	A	250	GLN	0	0.013	-0.011	21.128	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	251	VAL	0	-0.011	-0.016	22.996	0.008	0.008	0.000	0.000	0.000	0.000
216	A	252	SER	0	-0.023	-0.070	25.746	0.002	0.002	0.000	0.000	0.000	0.000
217	A	253	SER	0	0.005	-0.010	29.296	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	254	GLN	0	0.003	-0.003	32.102	0.004	0.004	0.000	0.000	0.000	0.000
219	A	255	THR	0	-0.069	-0.002	33.203	0.007	0.007	0.000	0.000	0.000	0.000
220	A	256	GLU	-1	-0.907	-0.964	33.584	-0.087	-0.087	0.000	0.000	0.000	0.000
221	A	257	GLY	0	0.015	-0.007	33.786	0.001	0.001	0.000	0.000	0.000	0.000
222	A	258	ASP	-1	-0.906	-0.940	31.623	-0.115	-0.115	0.000	0.000	0.000	0.000
223	A	259	LEU	0	0.047	0.009	27.663	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	260	SER	0	0.001	0.008	28.411	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	261	ALA	0	-0.031	-0.023	29.334	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	262	GLU	-1	-0.935	-0.961	29.770	-0.141	-0.141	0.000	0.000	0.000	0.000
227	A	263	PHE	0	-0.040	-0.034	24.964	-0.019	-0.019	0.000	0.000	0.000	0.000
228	A	264	THR	0	0.017	0.071	25.660	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	265	PRO	0	-0.061	-0.065	23.898	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	266	LEU	0	-0.012	-0.031	20.589	0.002	0.002	0.000	0.000	0.000	0.000
231	A	267	SER	0	0.001	0.020	21.169	0.027	0.027	0.000	0.000	0.000	0.000
232	A	268	VAL	0	-0.002	-0.002	21.993	-0.028	-0.028	0.000	0.000	0.000	0.000
233	A	269	THR	0	-0.019	-0.020	21.103	0.019	0.019	0.000	0.000	0.000	0.000
234	A	270	VAL	0	0.005	0.009	23.156	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	271	VAL	0	-0.022	0.000	20.973	0.007	0.007	0.000	0.000	0.000	0.000
236	A	272	PRO	0	-0.013	0.001	23.930	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	273	ASP	-1	-0.843	-0.876	24.785	-0.116	-0.116	0.000	0.000	0.000	0.000
238	A	274	VAL	0	0.000	0.003	22.283	0.006	0.006	0.000	0.000	0.000	0.000
239	A	275	THR	0	-0.055	-0.028	25.630	0.000	0.000	0.000	0.000	0.000	0.000
240	A	276	LYS	1	0.928	0.929	28.584	0.053	0.053	0.000	0.000	0.000	0.000
241	A	277	GLY	0	0.057	0.043	25.375	0.006	0.006	0.000	0.000	0.000	0.000
242	A	278	ASP	-1	-0.877	-0.929	25.170	-0.026	-0.026	0.000	0.000	0.000	0.000
243	A	279	TRP	0	-0.025	-0.045	19.923	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	280	GLN	0	-0.045	-0.017	21.352	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	281	PRO	0	0.058	0.034	22.927	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	282	LEU	0	-0.003	-0.007	19.447	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	283	ILE	0	-0.037	-0.029	17.736	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	284	ASP	-1	-0.879	-0.931	19.108	-0.025	-0.025	0.000	0.000	0.000	0.000
249	A	285	ALA	0	-0.045	-0.017	21.799	0.002	0.002	0.000	0.000	0.000	0.000
250	A	286	LEU	0	-0.055	-0.017	15.637	-0.025	-0.025	0.000	0.000	0.000	0.000
251	A	287	PRO	0	-0.005	0.015	16.479	0.023	0.023	0.000	0.000	0.000	0.000
252	A	288	ASN	0	0.017	0.008	13.745	-0.045	-0.045	0.000	0.000	0.000	0.000
253	A	289	PHE	0	0.032	-0.018	11.357	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	290	VAL	0	0.024	0.013	8.417	-0.073	-0.073	0.000	0.000	0.000	0.000
255	A	291	GLU	-1	-0.807	-0.886	11.108	-0.155	-0.155	0.000	0.000	0.000	0.000
256	A	292	GLN	0	-0.006	-0.004	14.519	-0.026	-0.026	0.000	0.000	0.000	0.000
257	A	293	ALA	0	-0.004	-0.016	11.855	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	294	GLU	-1	-0.967	-0.992	11.750	-0.212	-0.212	0.000	0.000	0.000	0.000
259	A	295	GLN	0	-0.126	-0.085	14.516	0.023	0.023	0.000	0.000	0.000	0.000
260	A	296	ALA	0	-0.023	0.021	17.010	0.030	0.030	0.000	0.000	0.000	0.000
261	A	297	PRO	0	-0.049	-0.033	18.685	0.005	0.005	0.000	0.000	0.000	0.000
262	A	298	LYS	1	0.967	0.989	16.786	0.245	0.245	0.000	0.000	0.000	0.000
263	A	299	PRO	0	0.030	0.022	16.978	0.048	0.048	0.000	0.000	0.000	0.000
264	A	300	ILE	0	-0.022	-0.017	19.759	0.035	0.035	0.000	0.000	0.000	0.000
265	A	301	THR	0	-0.021	0.004	20.983	0.001	0.001	0.000	0.000	0.000	0.000
266	A	302	ILE	0	-0.017	-0.024	23.469	0.007	0.007	0.000	0.000	0.000	0.000
267	A	303	ASP	-1	-0.792	-0.850	26.154	-0.095	-0.095	0.000	0.000	0.000	0.000
268	A	304	THR	0	-0.028	-0.053	27.986	0.004	0.004	0.000	0.000	0.000	0.000
269	A	305	HIS	0	0.019	0.026	30.647	0.005	0.005	0.000	0.000	0.000	0.000
270	A	306	ASN	0	-0.049	-0.058	33.030	0.009	0.009	0.000	0.000	0.000	0.000
271	A	307	ARG	1	0.881	0.945	32.811	0.073	0.073	0.000	0.000	0.000	0.000
272	A	308	GLN	0	-0.011	-0.020	31.497	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	309	VAL	0	-0.009	0.007	26.213	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	310	ARG	1	0.916	0.964	26.504	0.140	0.140	0.000	0.000	0.000	0.000
275	A	311	LEU	0	0.013	-0.010	24.358	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	312	PHE	0	0.012	0.017	21.960	0.025	0.025	0.000	0.000	0.000	0.000
277	A	313	LEU	0	-0.059	-0.046	23.989	-0.020	-0.020	0.000	0.000	0.000	0.000
278	A	314	PRO	0	0.035	0.033	24.313	0.022	0.022	0.000	0.000	0.000	0.000
279	A	315	GLY	0	0.008	0.002	26.863	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	316	PHE	0	-0.096	-0.033	25.971	0.004	0.004	0.000	0.000	0.000	0.000
281	A	317	ASP	-1	-0.806	-0.907	31.073	-0.126	-0.126	0.000	0.000	0.000	0.000
282	A	318	LYS	1	0.893	0.942	34.229	0.130	0.130	0.000	0.000	0.000	0.000
283	A	319	LYS	1	0.910	0.946	36.103	0.119	0.119	0.000	0.000	0.000	0.000
284	A	320	GLN	0	0.032	0.013	32.504	0.004	0.004	0.000	0.000	0.000	0.000
285	A	321	VAL	0	0.037	0.045	30.674	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	322	LYS	1	0.907	0.960	32.463	0.147	0.147	0.000	0.000	0.000	0.000
287	A	323	LEU	0	-0.010	-0.006	31.399	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	324	THR	0	-0.023	-0.008	32.975	0.011	0.011	0.000	0.000	0.000	0.000
289	A	325	GLN	0	0.014	0.000	33.107	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	326	TYR	0	0.027	0.015	34.033	0.007	0.007	0.000	0.000	0.000	0.000
291	A	327	GLY	0	0.016	0.011	34.061	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	328	PRO	0	-0.003	-0.002	31.562	0.000	0.000	0.000	0.000	0.000	0.000
293	A	329	GLU	-1	-0.832	-0.910	28.562	-0.172	-0.172	0.000	0.000	0.000	0.000
294	A	330	VAL	0	0.039	0.010	29.370	0.010	0.010	0.000	0.000	0.000	0.000
295	A	331	THR	0	-0.023	-0.010	28.496	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	332	VAL	0	-0.019	-0.019	27.046	0.017	0.017	0.000	0.000	0.000	0.000
297	A	333	GLU	-1	-0.846	-0.893	27.551	-0.197	-0.197	0.000	0.000	0.000	0.000
298	A	334	ALA	0	0.018	0.000	27.625	0.016	0.016	0.000	0.000	0.000	0.000
299	A	335	GLY	0	0.046	0.017	26.690	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	336	ASP	-1	-0.925	-0.956	26.092	-0.237	-0.237	0.000	0.000	0.000	0.000
301	A	337	GLN	0	0.020	0.022	22.150	-0.026	-0.026	0.000	0.000	0.000	0.000
302	A	338	ARG	1	0.838	0.875	24.513	0.213	0.213	0.000	0.000	0.000	0.000
303	A	339	ARG	1	0.972	1.010	19.420	0.341	0.341	0.000	0.000	0.000	0.000
304	A	340	ASN	0	-0.026	-0.009	23.837	0.039	0.039	0.000	0.000	0.000	0.000
305	A	341	ILE	0	0.024	0.000	23.966	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	342	PHE	0	-0.023	-0.009	25.046	0.017	0.017	0.000	0.000	0.000	0.000
307	A	343	LEU	0	-0.027	-0.022	26.428	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	344	PRO	0	0.046	0.036	27.036	0.008	0.008	0.000	0.000	0.000	0.000
309	A	345	PRO	0	0.056	-0.005	28.831	0.003	0.003	0.000	0.000	0.000	0.000
310	A	346	ALA	0	-0.009	0.018	31.459	0.004	0.004	0.000	0.000	0.000	0.000
311	A	347	LEU	0	0.001	-0.004	29.554	0.003	0.003	0.000	0.000	0.000	0.000
312	A	348	SER	0	-0.023	-0.011	32.387	0.001	0.001	0.000	0.000	0.000	0.000
313	A	349	GLY	0	0.023	0.016	33.921	0.006	0.006	0.000	0.000	0.000	0.000
314	A	350	ARG	1	0.845	0.944	36.357	0.079	0.079	0.000	0.000	0.000	0.000
315	A	351	PRO	0	0.031	0.014	37.192	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	352	ILE	0	0.024	0.032	33.961	0.000	0.000	0.000	0.000	0.000	0.000
317	A	353	THR	0	-0.028	-0.016	37.548	0.002	0.002	0.000	0.000	0.000	0.000
318	A	354	GLY	0	-0.026	-0.023	37.772	0.005	0.005	0.000	0.000	0.000	0.000
319	A	355	ALA	0	0.004	0.004	34.528	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	356	LYS	1	0.914	0.960	35.074	0.098	0.098	0.000	0.000	0.000	0.000
321	A	357	PHE	0	0.080	0.040	29.777	0.000	0.000	0.000	0.000	0.000	0.000
322	A	358	GLN	0	-0.026	-0.014	32.570	0.011	0.011	0.000	0.000	0.000	0.000
323	A	359	ASN	0	0.012	-0.001	31.175	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	360	ASN	0	0.081	0.033	27.935	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	361	TYR	0	0.023	0.035	24.328	-0.021	-0.021	0.000	0.000	0.000	0.000
326	A	362	LEU	0	-0.053	-0.005	28.555	0.018	0.018	0.000	0.000	0.000	0.000
327	A	363	ILE	0	-0.021	-0.018	29.455	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	364	ILE	0	-0.007	-0.014	29.663	0.008	0.008	0.000	0.000	0.000	0.000
329	A	365	SER	0	-0.004	-0.005	32.578	0.001	0.001	0.000	0.000	0.000	0.000
330	A	366	PHE	0	0.010	-0.006	31.662	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	367	LEU	0	-0.009	-0.006	36.598	0.003	0.003	0.000	0.000	0.000	0.000
332	A	368	GLU	-1	-0.906	-0.967	39.753	-0.060	-0.060	0.000	0.000	0.000	0.000
333	A	369	HIS	0	0.004	0.020	41.114	0.002	0.002	0.000	0.000	0.000	0.000

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