FMO DATABASE

FMODB ID: JQ7R9

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	OptAll
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	-4871096.038571
FMO2-HF: Nuclear repulsion	4745063.720636
FMO2-HF: Total energy	-126032.317935
FMO2-MP2: Total energy	-126409.968506

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.
-19.88	-16.134	17.209	-9.423	-11.53	-0.086

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 : -0.044 / q_NPA : -0.019

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	-0.012	-0.009	3.212	-0.905	0.785	0.025	-0.701	-1.013	0.002
4	A	5	LEU	0	0.016	0.014	5.559	0.431	0.431	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.039	-0.041	8.391	0.030	0.030	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.028	0.005	11.806	0.058	0.058	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.044	-0.014	15.522	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.073	0.020	18.855	0.020	0.020	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.893	0.963	22.070	0.081	0.081	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.059	0.034	25.141	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.033	0.012	21.826	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.049	0.016	21.224	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.002	0.009	22.221	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.847	0.926	17.696	0.206	0.206	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.016	0.004	17.382	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.856	0.928	17.688	0.087	0.087	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.017	0.015	15.697	0.004	0.004	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.018	0.007	13.419	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.004	-0.004	13.289	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.018	0.009	15.279	0.007	0.007	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.025	0.003	11.848	0.018	0.018	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.012	-0.007	10.505	0.012	0.012	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.946	0.971	11.558	0.150	0.150	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.015	0.026	13.915	0.019	0.019	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.008	-0.001	7.882	0.029	0.029	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.027	0.018	11.078	0.043	0.043	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.076	-0.042	11.917	0.029	0.029	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.035	-0.022	12.540	0.031	0.031	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.018	-0.003	12.760	0.042	0.042	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.898	0.962	5.742	-0.597	-0.597	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.814	0.886	5.209	-0.152	-0.152	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.004	-0.003	5.422	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.036	0.002	6.043	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.017	-0.014	7.518	-0.050	-0.050	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.005	0.002	10.210	0.033	0.033	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.049	0.019	11.797	0.006	0.006	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.022	-0.010	15.089	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.007	-0.011	17.852	0.009	0.009	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.827	-0.896	20.758	-0.162	-0.162	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.022	0.013	22.192	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.016	-0.021	22.656	0.007	0.007	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.033	0.008	15.678	0.007	0.007	0.000	0.000	0.000	0.000
43	A	44	PRO	0	-0.003	-0.014	19.991	0.005	0.005	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.030	-0.005	21.513	0.010	0.010	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.054	-0.027	21.139	0.011	0.011	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.045	-0.031	16.385	0.005	0.005	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.995	-0.982	20.657	-0.088	-0.088	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.052	-0.025	19.717	0.013	0.013	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.006	-0.010	21.540	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.014	0.028	16.772	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.013	-0.022	18.734	0.016	0.016	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.014	-0.018	17.648	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.814	-0.862	15.451	-0.344	-0.344	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.039	-0.020	11.671	0.018	0.018	0.000	0.000	0.000	0.000
55	A	56	GLN	0	0.021	0.026	13.963	0.023	0.023	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.043	-0.024	14.445	0.006	0.006	0.000	0.000	0.000	0.000
57	A	58	ILE	0	0.003	0.004	15.194	0.017	0.017	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.004	0.002	15.543	0.021	0.021	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.030	0.006	15.020	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.047	-0.022	10.862	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.025	0.026	10.140	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.790	-0.872	10.273	-0.446	-0.446	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.012	0.002	11.049	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.005	0.007	11.392	0.006	0.006	0.000	0.000	0.000	0.000
65	A	66	GLN	0	0.015	0.006	14.335	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.009	-0.011	10.191	0.005	0.005	0.000	0.000	0.000	0.000
67	A	68	GLN	0	0.041	0.013	16.383	0.022	0.022	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.022	0.001	19.425	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.054	0.017	20.386	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.032	0.030	20.221	0.006	0.006	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.009	0.000	15.625	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.005	0.006	18.990	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.881	-0.932	21.982	-0.170	-0.170	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.823	0.864	17.560	0.292	0.292	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.021	-0.022	17.188	0.007	0.007	0.000	0.000	0.000	0.000
76	A	77	TRP	0	-0.020	-0.016	21.054	0.012	0.012	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.790	-0.885	24.166	-0.122	-0.122	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.814	-0.888	20.158	-0.181	-0.181	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.022	-0.004	23.556	0.013	0.013	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.784	0.892	25.918	0.139	0.139	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.775	0.875	22.914	0.184	0.184	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.012	-0.010	22.965	0.012	0.012	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.713	-0.863	27.221	-0.073	-0.073	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.006	0.004	30.672	0.008	0.008	0.000	0.000	0.000	0.000
85	A	86	GLN	0	0.017	0.012	26.503	0.012	0.012	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.070	-0.029	26.366	0.007	0.007	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.042	-0.002	31.619	0.006	0.006	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.821	0.885	33.165	0.057	0.057	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.009	0.010	38.103	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.040	-0.010	35.713	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.049	-0.027	35.283	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.011	-0.017	30.360	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.902	0.944	32.965	0.079	0.079	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-1.024	-1.016	33.990	-0.071	-0.071	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.027	0.037	31.368	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	TYR	0	0.028	0.016	31.278	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.033	0.007	26.995	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.039	-0.047	27.368	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.901	-0.939	28.974	-0.094	-0.094	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.046	-0.011	27.255	0.004	0.004	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.012	-0.008	27.863	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.009	-0.009	23.104	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.001	-0.009	25.967	0.010	0.010	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.014	-0.013	24.913	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.006	0.006	22.044	0.010	0.010	0.000	0.000	0.000	0.000
106	A	107	MET	0	-0.008	0.007	20.756	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.779	-0.873	19.650	-0.241	-0.241	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.009	-0.023	17.134	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.027	-0.013	15.829	-0.047	-0.047	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.026	-0.011	15.515	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.022	0.018	13.869	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.003	-0.006	10.507	-0.105	-0.105	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.031	0.002	10.621	-0.118	-0.118	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.056	0.026	11.108	-0.081	-0.081	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.017	-0.009	6.238	-0.133	-0.133	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.798	0.879	6.259	0.075	0.075	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.841	-0.913	7.564	-0.672	-0.672	0.000	0.000	0.000	0.000
118	A	119	TYR	0	0.039	0.002	6.483	0.033	0.033	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.804	-0.879	1.833	-13.761	-17.055	12.420	-5.219	-3.907	-0.066
120	A	121	ALA	0	-0.027	-0.016	4.133	-0.267	-0.071	-0.001	-0.010	-0.185	0.000
121	A	122	SER	0	-0.076	-0.045	6.349	0.423	0.423	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.003	0.007	4.561	0.359	0.407	-0.001	-0.004	-0.043	0.000
123	A	124	LYS	1	0.822	0.898	5.586	0.857	0.857	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.069	-0.057	2.706	-0.127	0.352	0.322	-0.209	-0.592	0.001
125	A	126	ASP	-1	-0.811	-0.878	2.601	-1.543	0.155	1.279	-1.174	-1.804	-0.014
126	A	127	THR	0	-0.088	-0.059	2.812	-1.755	-0.321	1.062	-1.099	-1.396	-0.010
127	A	128	ILE	0	0.001	0.009	2.726	-0.385	0.134	0.483	0.069	-1.071	0.000
128	A	129	VAL	0	0.011	0.017	4.815	-0.053	-0.072	-0.001	-0.005	0.025	0.000
129	A	130	TYR	0	0.018	-0.007	8.288	0.021	0.021	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.800	-0.879	10.785	-0.204	-0.204	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.035	0.017	14.504	0.006	0.006	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.027	-0.048	15.802	0.019	0.019	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.012	0.020	17.718	0.023	0.023	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.776	-0.884	18.668	-0.154	-0.154	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.041	0.001	19.894	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	137	PHE	0	-0.008	0.002	20.941	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.009	0.001	14.811	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.015	-0.006	16.091	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.816	0.900	17.640	0.110	0.110	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.043	0.003	12.138	0.009	0.009	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.015	-0.001	11.172	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.054	0.029	14.229	0.013	0.013	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.017	0.009	15.823	0.040	0.040	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.014	0.012	12.595	0.034	0.034	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.828	-0.933	15.513	0.029	0.029	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.080	-0.041	18.318	0.020	0.020	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.014	-0.002	17.454	0.018	0.018	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.015	0.027	18.532	0.023	0.023	0.000	0.000	0.000	0.000
149	A	150	TRP	0	-0.051	-0.027	20.521	0.015	0.015	0.000	0.000	0.000	0.000
150	A	151	TYR	0	0.042	0.010	23.653	0.008	0.008	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.019	0.011	21.914	0.008	0.008	0.000	0.000	0.000	0.000
152	A	153	ARG	1	0.831	0.880	23.835	0.010	0.010	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.793	0.893	26.159	0.022	0.022	0.000	0.000	0.000	0.000
154	A	155	PHE	0	0.016	-0.016	28.351	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.855	0.934	23.497	0.022	0.022	0.000	0.000	0.000	0.000
156	A	157	GLN	0	0.024	-0.001	28.496	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.097	-0.015	32.111	0.003	0.003	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.022	0.003	32.480	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	195	THR	0	0.069	0.022	24.194	0.004	0.004	0.000	0.000	0.000	0.000
160	A	196	ASN	0	0.005	0.003	23.289	0.003	0.003	0.000	0.000	0.000	0.000
161	A	197	GLN	0	0.076	0.024	16.579	0.015	0.015	0.000	0.000	0.000	0.000
162	A	198	VAL	0	0.006	0.009	18.190	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	199	ASN	0	-0.048	-0.032	18.208	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	200	ASN	0	0.036	0.017	16.361	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	201	PHE	0	0.016	0.013	13.683	0.020	0.020	0.000	0.000	0.000	0.000
166	A	202	LEU	0	0.012	0.006	13.020	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	203	ASP	-1	-0.856	-0.926	14.093	0.041	0.041	0.000	0.000	0.000	0.000
168	A	204	LYS	1	0.825	0.886	9.520	-0.360	-0.360	0.000	0.000	0.000	0.000
169	A	205	GLY	0	0.025	0.020	9.481	0.023	0.023	0.000	0.000	0.000	0.000
170	A	206	LYS	1	0.813	0.896	10.808	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	207	GLU	-1	-0.835	-0.899	10.576	0.449	0.449	0.000	0.000	0.000	0.000
172	A	208	ALA	0	-0.002	0.003	6.707	0.120	0.120	0.000	0.000	0.000	0.000
173	A	209	LEU	0	-0.035	-0.025	8.325	-0.054	-0.054	0.000	0.000	0.000	0.000
174	A	210	ALA	0	-0.025	-0.008	11.222	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	211	ASP	-1	-0.827	-0.904	9.196	1.070	1.070	0.000	0.000	0.000	0.000
176	A	212	PRO	0	-0.004	0.003	9.447	-0.056	-0.056	0.000	0.000	0.000	0.000
177	A	213	LYS	1	0.784	0.871	7.279	-0.886	-0.886	0.000	0.000	0.000	0.000
178	A	214	ARG	1	0.716	0.846	2.142	-0.465	0.530	1.621	-1.071	-1.544	0.001
179	A	215	VAL	0	-0.004	0.002	5.818	-1.128	-1.128	0.000	0.000	0.000	0.000
180	A	216	ALA	0	-0.004	0.013	8.555	0.213	0.213	0.000	0.000	0.000	0.000
181	A	217	ALA	0	-0.029	-0.021	10.854	-0.111	-0.111	0.000	0.000	0.000	0.000
182	A	218	PHE	0	-0.015	0.009	12.841	0.056	0.056	0.000	0.000	0.000	0.000
183	A	219	LEU	0	-0.021	-0.007	16.213	-0.024	-0.024	0.000	0.000	0.000	0.000
184	A	220	VAL	0	-0.014	-0.007	18.545	0.006	0.006	0.000	0.000	0.000	0.000
185	A	221	THR	0	-0.039	-0.037	21.309	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	222	THR	0	-0.007	0.000	25.134	0.006	0.006	0.000	0.000	0.000	0.000
187	A	223	ALA	0	0.032	0.013	28.271	0.001	0.001	0.000	0.000	0.000	0.000
188	A	224	ASP	-1	-0.862	-0.920	31.098	-0.044	-0.044	0.000	0.000	0.000	0.000
189	A	225	PRO	0	0.036	0.002	31.377	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	226	LEU	0	-0.001	0.004	32.525	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	227	GLU	-1	-0.841	-0.901	26.967	-0.087	-0.087	0.000	0.000	0.000	0.000
192	A	228	VAL	0	0.059	0.035	27.696	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	229	VAL	0	0.010	-0.002	28.254	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	230	SER	0	-0.076	-0.052	27.476	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	231	VAL	0	-0.007	-0.011	22.554	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	232	ARG	1	0.832	0.911	24.079	0.022	0.022	0.000	0.000	0.000	0.000
197	A	233	TYR	0	0.014	0.015	26.002	0.006	0.006	0.000	0.000	0.000	0.000
198	A	234	LEU	0	-0.026	-0.007	21.718	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	235	TRP	0	0.032	0.028	20.942	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	236	GLY	0	0.077	0.041	21.818	0.004	0.004	0.000	0.000	0.000	0.000
201	A	237	SER	0	-0.046	-0.064	22.791	0.005	0.005	0.000	0.000	0.000	0.000
202	A	238	ALA	0	0.002	0.005	17.863	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	239	GLN	0	-0.020	0.001	18.830	0.021	0.021	0.000	0.000	0.000	0.000
204	A	240	GLN	0	-0.080	-0.051	20.901	0.021	0.021	0.000	0.000	0.000	0.000
205	A	241	ILE	0	-0.041	-0.012	16.442	0.010	0.010	0.000	0.000	0.000	0.000
206	A	242	GLY	0	-0.061	-0.042	16.779	0.010	0.010	0.000	0.000	0.000	0.000
207	A	243	LEU	0	0.026	0.032	12.781	0.023	0.023	0.000	0.000	0.000	0.000
208	A	244	THR	0	0.028	0.012	13.468	0.024	0.024	0.000	0.000	0.000	0.000
209	A	245	ILE	0	-0.052	-0.028	14.381	-0.044	-0.044	0.000	0.000	0.000	0.000
210	A	246	GLY	0	0.036	0.016	15.782	0.029	0.029	0.000	0.000	0.000	0.000
211	A	247	GLY	0	0.011	0.003	16.656	0.022	0.022	0.000	0.000	0.000	0.000
212	A	248	VAL	0	-0.051	-0.022	19.005	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	249	ILE	0	-0.006	0.000	17.632	0.010	0.010	0.000	0.000	0.000	0.000
214	A	250	GLN	0	-0.002	-0.013	21.156	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	251	VAL	0	0.002	-0.010	23.305	0.001	0.001	0.000	0.000	0.000	0.000
216	A	252	SER	0	-0.010	-0.030	26.099	0.004	0.004	0.000	0.000	0.000	0.000
217	A	253	SER	0	0.013	-0.015	29.621	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	254	GLN	0	-0.034	-0.019	32.408	0.002	0.002	0.000	0.000	0.000	0.000
219	A	255	THR	0	-0.037	-0.008	33.606	0.004	0.004	0.000	0.000	0.000	0.000
220	A	256	GLU	-1	-0.916	-0.962	33.659	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	257	GLY	0	0.017	0.005	33.378	0.002	0.002	0.000	0.000	0.000	0.000
222	A	258	ASP	-1	-0.831	-0.888	31.104	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	259	LEU	0	0.004	0.003	27.459	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	260	SER	0	-0.020	-0.038	28.296	0.000	0.000	0.000	0.000	0.000	0.000
225	A	261	ALA	0	-0.018	-0.004	29.368	0.003	0.003	0.000	0.000	0.000	0.000
226	A	262	GLU	-1	-0.834	-0.898	29.889	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	263	PHE	0	-0.009	-0.028	24.742	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	264	THR	0	-0.005	0.025	25.688	0.006	0.006	0.000	0.000	0.000	0.000
229	A	265	PRO	0	-0.086	-0.063	24.264	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	266	LEU	0	-0.008	-0.010	20.629	0.009	0.009	0.000	0.000	0.000	0.000
231	A	267	SER	0	0.015	0.015	20.889	0.001	0.001	0.000	0.000	0.000	0.000
232	A	268	VAL	0	-0.017	-0.012	22.148	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	269	THR	0	-0.005	0.000	20.994	0.011	0.011	0.000	0.000	0.000	0.000
234	A	270	VAL	0	0.001	0.006	23.133	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	271	VAL	0	-0.017	-0.003	20.876	0.003	0.003	0.000	0.000	0.000	0.000
236	A	272	PRO	0	-0.007	0.008	24.113	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	273	ASP	-1	-0.871	-0.922	24.751	-0.068	-0.068	0.000	0.000	0.000	0.000
238	A	274	VAL	0	0.001	0.013	21.870	0.004	0.004	0.000	0.000	0.000	0.000
239	A	275	THR	0	0.003	-0.010	25.291	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	276	LYS	1	0.904	0.933	28.237	0.055	0.055	0.000	0.000	0.000	0.000
241	A	277	GLY	0	0.104	0.069	25.788	0.002	0.002	0.000	0.000	0.000	0.000
242	A	278	ASP	-1	-0.898	-0.946	24.958	-0.051	-0.051	0.000	0.000	0.000	0.000
243	A	279	TRP	0	0.006	-0.026	19.721	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	280	GLN	0	-0.054	-0.026	20.703	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	281	PRO	0	0.023	0.006	22.633	0.004	0.004	0.000	0.000	0.000	0.000
246	A	282	LEU	0	-0.022	-0.007	19.201	0.001	0.001	0.000	0.000	0.000	0.000
247	A	283	ILE	0	-0.022	-0.017	17.536	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	284	ASP	-1	-0.867	-0.925	18.950	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	285	ALA	0	-0.041	-0.016	21.173	0.010	0.010	0.000	0.000	0.000	0.000
250	A	286	LEU	0	-0.041	-0.008	15.203	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	287	PRO	0	0.001	0.017	16.554	0.017	0.017	0.000	0.000	0.000	0.000
252	A	288	ASN	0	0.019	-0.001	13.357	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	289	PHE	0	0.044	-0.002	11.245	0.010	0.010	0.000	0.000	0.000	0.000
254	A	290	VAL	0	0.022	0.013	8.645	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	291	GLU	-1	-0.857	-0.912	11.157	0.243	0.243	0.000	0.000	0.000	0.000
256	A	292	GLN	0	0.027	0.000	14.613	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	293	ALA	0	0.023	0.008	11.947	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	294	GLU	-1	-0.857	-0.916	11.610	0.564	0.564	0.000	0.000	0.000	0.000
259	A	295	GLN	0	-0.095	-0.077	14.672	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	296	ALA	0	0.003	0.033	17.136	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	297	PRO	0	-0.024	-0.014	18.868	0.022	0.022	0.000	0.000	0.000	0.000
262	A	298	LYS	1	0.887	0.949	16.218	-0.164	-0.164	0.000	0.000	0.000	0.000
263	A	299	PRO	0	0.006	0.006	17.716	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	300	ILE	0	-0.027	-0.016	20.312	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	301	THR	0	0.000	0.015	21.891	0.018	0.018	0.000	0.000	0.000	0.000
266	A	302	ILE	0	-0.015	-0.024	24.559	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	303	ASP	-1	-0.797	-0.863	27.302	0.078	0.078	0.000	0.000	0.000	0.000
268	A	304	THR	0	0.006	-0.025	29.259	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	305	HIS	0	-0.003	0.015	31.917	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	306	ASN	0	-0.052	-0.060	34.369	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	307	ARG	1	0.881	0.953	34.116	-0.051	-0.051	0.000	0.000	0.000	0.000
272	A	308	GLN	0	0.023	0.000	32.238	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	309	VAL	0	-0.007	-0.001	26.988	0.007	0.007	0.000	0.000	0.000	0.000
274	A	310	ARG	1	0.876	0.940	27.684	-0.063	-0.063	0.000	0.000	0.000	0.000
275	A	311	LEU	0	0.023	0.008	24.764	0.008	0.008	0.000	0.000	0.000	0.000
276	A	312	PHE	0	0.008	0.016	22.389	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	313	LEU	0	-0.033	-0.034	24.375	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	314	PRO	0	0.038	0.033	24.591	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	315	GLY	0	0.038	0.016	26.915	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	316	PHE	0	-0.112	-0.052	26.214	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	317	ASP	-1	-0.722	-0.861	31.382	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	318	LYS	1	0.851	0.919	34.491	0.004	0.004	0.000	0.000	0.000	0.000
283	A	319	LYS	1	0.880	0.942	36.388	0.021	0.021	0.000	0.000	0.000	0.000
284	A	320	GLN	0	-0.011	-0.005	32.574	0.001	0.001	0.000	0.000	0.000	0.000
285	A	321	VAL	0	0.018	0.030	30.748	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	322	LYS	1	0.821	0.909	33.020	0.030	0.030	0.000	0.000	0.000	0.000
287	A	323	LEU	0	0.033	0.015	31.994	0.000	0.000	0.000	0.000	0.000	0.000
288	A	324	THR	0	-0.049	-0.039	33.482	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	325	GLN	0	0.025	0.010	33.520	0.000	0.000	0.000	0.000	0.000	0.000
290	A	326	TYR	0	0.008	0.001	34.330	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	327	GLY	0	0.046	0.025	34.649	0.001	0.001	0.000	0.000	0.000	0.000
292	A	328	PRO	0	0.004	0.012	32.064	0.002	0.002	0.000	0.000	0.000	0.000
293	A	329	GLU	-1	-0.778	-0.842	28.580	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	330	VAL	0	0.017	-0.001	29.912	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	331	THR	0	-0.028	-0.015	28.921	0.000	0.000	0.000	0.000	0.000	0.000
296	A	332	VAL	0	-0.009	-0.014	27.549	0.003	0.003	0.000	0.000	0.000	0.000
297	A	333	GLU	-1	-0.797	-0.865	27.893	-0.043	-0.043	0.000	0.000	0.000	0.000
298	A	334	ALA	0	0.034	0.016	28.307	0.005	0.005	0.000	0.000	0.000	0.000
299	A	335	GLY	0	0.098	0.044	26.467	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	336	ASP	-1	-0.913	-0.941	26.207	-0.094	-0.094	0.000	0.000	0.000	0.000
301	A	337	GLN	0	-0.006	-0.006	22.781	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	338	ARG	1	0.862	0.891	25.004	0.060	0.060	0.000	0.000	0.000	0.000
303	A	339	ARG	1	0.943	0.994	19.188	0.003	0.003	0.000	0.000	0.000	0.000
304	A	340	ASN	0	-0.012	-0.001	24.464	0.009	0.009	0.000	0.000	0.000	0.000
305	A	341	ILE	0	0.004	-0.003	24.288	0.005	0.005	0.000	0.000	0.000	0.000
306	A	342	PHE	0	0.002	0.003	25.775	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	343	LEU	0	-0.019	0.002	27.271	0.009	0.009	0.000	0.000	0.000	0.000
308	A	344	PRO	0	0.068	0.035	27.982	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	345	PRO	0	0.051	0.001	29.864	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	346	ALA	0	-0.023	0.010	32.580	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	347	LEU	0	-0.023	-0.015	30.663	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	348	SER	0	-0.009	-0.018	32.509	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	349	GLY	0	-0.023	-0.005	34.502	0.000	0.000	0.000	0.000	0.000	0.000
314	A	350	ARG	1	0.835	0.929	37.173	-0.037	-0.037	0.000	0.000	0.000	0.000
315	A	351	PRO	0	0.045	0.020	37.762	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	352	ILE	0	0.012	0.015	34.380	0.003	0.003	0.000	0.000	0.000	0.000
317	A	353	THR	0	-0.024	-0.013	38.241	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	354	GLY	0	-0.064	-0.035	38.256	0.000	0.000	0.000	0.000	0.000	0.000
319	A	355	ALA	0	0.032	0.012	35.232	0.001	0.001	0.000	0.000	0.000	0.000
320	A	356	LYS	1	0.960	0.982	35.873	-0.019	-0.019	0.000	0.000	0.000	0.000
321	A	357	PHE	0	0.060	0.034	29.989	0.004	0.004	0.000	0.000	0.000	0.000
322	A	358	GLN	0	-0.057	-0.035	33.075	0.002	0.002	0.000	0.000	0.000	0.000
323	A	359	ASN	0	0.028	0.011	30.880	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	360	ASN	0	0.059	0.026	28.121	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	361	TYR	0	0.043	0.035	24.694	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	362	LEU	0	-0.048	-0.012	29.197	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	363	ILE	0	-0.004	-0.011	30.318	0.005	0.005	0.000	0.000	0.000	0.000
328	A	364	ILE	0	0.003	-0.002	30.185	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	365	SER	0	-0.032	-0.017	33.276	0.007	0.007	0.000	0.000	0.000	0.000
330	A	366	PHE	0	0.027	0.008	32.313	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	367	LEU	0	0.009	0.007	37.366	0.003	0.003	0.000	0.000	0.000	0.000
332	A	368	GLU	-1	-0.868	-0.934	40.631	0.036	0.036	0.000	0.000	0.000	0.000
333	A	369	HIS	0	-0.029	-0.002	41.686	-0.001	-0.001	0.000	0.000	0.000	0.000

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