FMO DATABASE

FMODB ID: 7MMJK

Calculation Name: 3IC8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IC8

Chain ID: A

ChEMBL ID:

UniProt ID: Q887M8

Base Structure: X-ray

Registration Date: 2023-09-27

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	278
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3710578.242942
FMO2-HF: Nuclear repulsion	3604185.651421
FMO2-HF: Total energy	-106392.591521
FMO2-MP2: Total energy	-106705.174529

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.
0.542	3.465	0.078	-1.382	-1.62	0

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 : 0.038 / q_NPA : 0.011

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	0.030	0.017	3.766	-1.042	0.677	-0.021	-0.952	-0.746	0.003
4	A	5	ILE	0	-0.010	-0.002	5.042	0.697	0.697	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.013	0.020	7.883	0.279	0.279	0.000	0.000	0.000	0.000
6	A	7	HIS	0	-0.019	-0.011	9.652	0.235	0.235	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.037	-0.014	13.750	0.130	0.130	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.012	0.007	17.229	0.026	0.026	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.052	0.012	19.028	0.020	0.020	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.018	0.008	21.095	0.001	0.001	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.028	-0.002	23.119	0.035	0.035	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.084	0.047	24.109	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.025	0.005	24.931	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.046	-0.025	19.891	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.775	-0.859	20.378	-0.525	-0.525	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.866	0.946	21.711	0.357	0.357	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.022	-0.017	16.618	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.821	0.901	17.040	0.466	0.466	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.015	0.021	18.214	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.077	-0.020	16.853	0.014	0.014	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.010	-0.018	12.015	-0.066	-0.066	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.009	0.009	14.978	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.047	-0.018	17.597	0.028	0.028	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.765	0.843	13.136	0.655	0.655	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.004	0.014	13.977	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.042	-0.010	9.476	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.029	-0.024	9.042	0.274	0.274	0.000	0.000	0.000	0.000
28	A	29	TRP	0	-0.038	-0.033	8.517	-0.572	-0.572	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.811	0.877	7.404	2.132	2.132	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.004	0.018	10.142	0.011	0.011	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.024	0.012	10.987	0.098	0.098	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.002	-0.004	13.769	0.048	0.048	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.033	-0.010	16.430	0.048	0.048	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.025	0.016	18.697	0.019	0.019	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.068	0.017	22.277	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.016	-0.007	25.080	0.011	0.011	0.000	0.000	0.000	0.000
37	A	38	MET	0	-0.012	0.043	25.026	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.022	-0.002	24.547	0.010	0.010	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.897	0.904	20.293	0.312	0.312	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.023	0.018	19.843	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.737	-0.845	15.754	-0.286	-0.286	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.013	0.006	14.882	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.018	-0.015	15.800	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.008	0.020	15.644	0.029	0.029	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.020	0.032	10.330	0.048	0.048	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.001	-0.041	13.730	0.050	0.050	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.013	0.004	15.962	0.030	0.030	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.030	-0.030	18.966	0.020	0.020	0.000	0.000	0.000	0.000
49	A	50	TYR	0	0.035	0.028	18.017	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.834	0.883	19.115	0.180	0.180	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.894	0.980	20.807	0.318	0.318	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.026	0.012	17.103	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.019	-0.048	16.218	0.046	0.046	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.030	-0.008	12.352	0.048	0.048	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.003	0.008	8.668	-0.078	-0.078	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.004	-0.005	5.967	0.140	0.140	0.000	0.000	0.000	0.000
57	A	58	ILE	0	0.029	0.012	3.196	-1.129	-0.734	0.069	-0.127	-0.338	-0.001
58	A	59	GLY	0	0.044	0.025	3.094	0.819	1.440	0.028	-0.255	-0.395	-0.002
59	A	60	ALA	0	0.056	0.029	3.957	-0.514	-0.450	0.003	-0.032	-0.034	0.000
60	A	61	ASP	-1	-0.785	-0.858	6.732	0.315	0.315	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.029	-0.024	8.024	-0.405	-0.405	0.000	0.000	0.000	0.000
62	A	63	TYR	0	0.014	-0.007	8.594	0.121	0.121	0.000	0.000	0.000	0.000
63	A	64	CYS	0	-0.040	-0.010	12.774	-0.075	-0.075	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.809	-0.910	16.216	-0.336	-0.336	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.014	-0.010	17.425	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.025	0.007	18.428	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.013	-0.003	15.445	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	MET	0	0.000	0.009	13.195	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.010	-0.006	14.033	-0.104	-0.104	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.833	0.889	15.827	0.262	0.262	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.834	0.916	6.385	1.305	1.305	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.010	0.000	10.694	-0.128	-0.128	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.767	-0.858	12.222	-0.456	-0.456	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.025	-0.015	10.190	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.877	-0.903	5.118	-2.776	-2.768	-0.001	-0.001	-0.006	0.000
76	A	77	LYS	1	0.873	0.932	9.478	0.709	0.709	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.032	0.031	11.863	0.025	0.025	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.040	0.012	15.300	0.018	0.018	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.056	0.007	16.050	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.009	0.011	17.882	-0.056	-0.056	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.015	-0.012	15.804	0.011	0.011	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.057	-0.047	19.454	0.041	0.041	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.025	0.021	22.775	0.015	0.015	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.008	-0.014	23.935	0.016	0.016	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.028	-0.009	26.156	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.059	-0.038	28.071	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.809	-0.902	24.868	-0.148	-0.148	0.000	0.000	0.000	0.000
88	A	89	PHE	0	-0.020	-0.017	26.900	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.010	-0.004	29.284	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.027	0.023	25.238	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.004	0.005	25.562	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.013	0.000	26.793	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.017	0.005	30.260	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.024	0.006	25.796	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.022	0.017	27.892	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	97	TRP	0	-0.018	-0.006	28.696	0.003	0.003	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.004	-0.012	29.639	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.771	-0.864	25.283	-0.327	-0.327	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.056	-0.026	28.738	0.006	0.006	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.005	-0.005	31.506	0.004	0.004	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.003	0.013	32.911	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.046	0.017	27.566	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.007	0.006	32.084	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	HIS	0	-0.045	-0.018	34.554	0.015	0.015	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.036	0.018	33.476	0.005	0.005	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.003	-0.008	31.429	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.072	-0.039	34.709	0.007	0.007	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.041	-0.011	38.204	0.006	0.006	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.038	0.027	34.975	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	PHE	0	-0.087	-0.023	31.840	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.042	-0.037	37.765	0.003	0.003	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.014	-0.006	41.483	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.849	-0.926	43.992	-0.113	-0.113	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.032	-0.017	40.177	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	MET	0	-0.076	-0.017	41.932	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	148	PRO	0	-0.039	-0.015	42.433	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	149	VAL	0	0.126	0.028	42.654	0.000	0.000	0.000	0.000	0.000	0.000
118	A	150	GLU	-1	-0.801	-0.879	44.189	-0.100	-0.100	0.000	0.000	0.000	0.000
119	A	151	GLN	0	-0.026	-0.021	44.922	0.004	0.004	0.000	0.000	0.000	0.000
120	A	152	VAL	0	-0.019	-0.004	40.280	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	153	LYS	1	0.845	0.896	43.003	0.102	0.102	0.000	0.000	0.000	0.000
122	A	154	HIS	0	-0.036	-0.010	45.061	0.000	0.000	0.000	0.000	0.000	0.000
123	A	155	GLN	0	-0.020	-0.030	42.181	0.007	0.007	0.000	0.000	0.000	0.000
124	A	156	TRP	0	-0.008	0.012	35.855	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	157	PRO	0	0.066	0.026	42.075	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	158	THR	0	-0.027	0.013	43.689	0.003	0.003	0.000	0.000	0.000	0.000
127	A	159	PHE	0	-0.013	-0.028	38.759	0.001	0.001	0.000	0.000	0.000	0.000
128	A	160	MET	0	0.025	0.040	36.605	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	161	SER	0	0.013	-0.004	40.812	0.001	0.001	0.000	0.000	0.000	0.000
130	A	162	ARG	1	0.900	0.958	41.085	0.116	0.116	0.000	0.000	0.000	0.000
131	A	163	LEU	0	0.019	0.017	34.867	0.001	0.001	0.000	0.000	0.000	0.000
132	A	164	GLU	-1	-0.730	-0.858	38.851	-0.135	-0.135	0.000	0.000	0.000	0.000
133	A	165	SER	0	-0.064	-0.045	41.149	0.005	0.005	0.000	0.000	0.000	0.000
134	A	166	GLN	0	-0.056	-0.024	34.901	0.005	0.005	0.000	0.000	0.000	0.000
135	A	167	LEU	0	0.016	0.003	34.503	0.001	0.001	0.000	0.000	0.000	0.000
136	A	168	SER	0	-0.054	0.005	38.517	0.003	0.003	0.000	0.000	0.000	0.000
137	A	169	HIS	0	-0.056	-0.039	40.211	0.006	0.006	0.000	0.000	0.000	0.000
138	A	170	GLY	0	-0.010	-0.001	38.622	0.003	0.003	0.000	0.000	0.000	0.000
139	A	171	GLY	0	-0.048	-0.008	35.640	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	172	ASP	-1	-0.862	-0.938	30.728	-0.180	-0.180	0.000	0.000	0.000	0.000
141	A	173	PHE	0	-0.026	-0.034	26.932	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	174	LEU	0	-0.025	-0.008	29.771	0.016	0.016	0.000	0.000	0.000	0.000
143	A	175	PHE	0	-0.010	-0.010	29.027	0.016	0.016	0.000	0.000	0.000	0.000
144	A	176	GLY	0	0.013	0.025	30.667	0.007	0.007	0.000	0.000	0.000	0.000
145	A	177	ALA	0	-0.009	-0.006	26.132	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	178	PRO	0	-0.038	-0.010	23.727	0.002	0.002	0.000	0.000	0.000	0.000
147	A	179	SER	0	0.003	-0.009	23.604	0.001	0.001	0.000	0.000	0.000	0.000
148	A	180	ILE	0	0.008	-0.013	20.297	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	181	ALA	0	0.020	0.001	23.148	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	182	ASP	-1	-0.724	-0.858	26.007	-0.244	-0.244	0.000	0.000	0.000	0.000
151	A	183	PHE	0	0.041	0.011	22.096	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	184	SER	0	-0.057	-0.049	25.178	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	185	VAL	0	-0.006	-0.009	26.686	0.011	0.011	0.000	0.000	0.000	0.000
154	A	186	ALA	0	0.020	0.017	27.213	0.010	0.010	0.000	0.000	0.000	0.000
155	A	187	HIS	0	-0.077	-0.038	25.143	0.003	0.003	0.000	0.000	0.000	0.000
156	A	188	THR	0	-0.048	-0.035	27.687	0.013	0.013	0.000	0.000	0.000	0.000
157	A	189	LEU	0	0.047	0.009	30.973	0.011	0.011	0.000	0.000	0.000	0.000
158	A	190	TRP	0	0.033	0.027	27.226	0.011	0.011	0.000	0.000	0.000	0.000
159	A	191	PHE	0	-0.019	-0.016	27.888	0.002	0.002	0.000	0.000	0.000	0.000
160	A	192	LEU	0	-0.009	0.004	32.317	0.008	0.008	0.000	0.000	0.000	0.000
161	A	193	LYS	1	0.843	0.919	33.379	0.198	0.198	0.000	0.000	0.000	0.000
162	A	194	GLN	0	-0.071	-0.025	30.812	0.002	0.002	0.000	0.000	0.000	0.000
163	A	195	THR	0	-0.030	0.003	34.864	0.004	0.004	0.000	0.000	0.000	0.000
164	A	196	PRO	0	0.009	-0.001	38.535	0.002	0.002	0.000	0.000	0.000	0.000
165	A	197	VAL	0	0.006	-0.005	41.784	0.004	0.004	0.000	0.000	0.000	0.000
166	A	198	THR	0	0.008	-0.023	38.105	0.004	0.004	0.000	0.000	0.000	0.000
167	A	199	ALA	0	0.011	0.023	38.925	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	200	PRO	0	0.035	0.025	39.946	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	201	PHE	0	-0.008	0.002	39.898	0.004	0.004	0.000	0.000	0.000	0.000
170	A	202	VAL	0	-0.010	-0.023	36.002	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	203	ASP	-1	-0.793	-0.897	39.008	-0.168	-0.168	0.000	0.000	0.000	0.000
172	A	204	ASP	-1	-0.933	-0.950	41.151	-0.117	-0.117	0.000	0.000	0.000	0.000
173	A	205	TYR	0	-0.113	-0.050	40.697	0.009	0.009	0.000	0.000	0.000	0.000
174	A	206	PRO	0	0.028	0.004	40.394	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	207	SER	0	-0.018	-0.047	39.403	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	208	VAL	0	-0.010	-0.014	35.844	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	209	SER	0	-0.025	-0.023	35.330	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	210	VAL	0	0.006	0.012	35.102	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	211	TRP	0	-0.070	-0.035	29.902	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	212	LEU	0	-0.009	-0.008	30.347	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	213	ASP	-1	-0.891	-0.948	30.081	-0.239	-0.239	0.000	0.000	0.000	0.000
182	A	214	ARG	1	0.806	0.925	28.558	0.182	0.182	0.000	0.000	0.000	0.000
183	A	215	VAL	0	-0.036	-0.022	25.656	-0.023	-0.023	0.000	0.000	0.000	0.000
184	A	216	LEU	0	-0.011	-0.021	25.183	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	217	GLY	0	-0.006	0.012	25.300	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	218	PHE	0	-0.052	-0.021	21.092	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	219	GLY	0	0.001	0.017	20.794	-0.039	-0.039	0.000	0.000	0.000	0.000
188	A	220	HIS	0	-0.017	-0.049	18.549	-0.056	-0.056	0.000	0.000	0.000	0.000
189	A	221	GLY	0	0.014	0.023	15.592	-0.104	-0.104	0.000	0.000	0.000	0.000
190	A	222	SER	0	-0.023	-0.008	13.720	0.106	0.106	0.000	0.000	0.000	0.000
191	A	223	LEU	0	0.024	0.021	13.041	-0.201	-0.201	0.000	0.000	0.000	0.000
192	A	224	SER	0	-0.013	-0.014	11.833	0.169	0.169	0.000	0.000	0.000	0.000
193	A	225	ASP	-1	-0.865	-0.925	12.493	-0.866	-0.866	0.000	0.000	0.000	0.000
194	A	226	LEU	0	-0.036	-0.012	8.033	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	227	SER	0	0.003	0.006	12.202	0.034	0.034	0.000	0.000	0.000	0.000
196	A	228	SER	0	0.026	-0.036	12.558	-0.077	-0.077	0.000	0.000	0.000	0.000
197	A	229	ALA	0	0.010	-0.001	13.175	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	230	ALA	0	0.010	0.008	10.439	0.054	0.054	0.000	0.000	0.000	0.000
199	A	231	ALA	0	0.023	0.010	8.527	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	232	ILE	0	-0.013	0.005	8.799	0.033	0.033	0.000	0.000	0.000	0.000
201	A	233	GLU	-1	-0.911	-0.951	10.526	0.163	0.163	0.000	0.000	0.000	0.000
202	A	234	ILE	0	-0.049	-0.008	4.160	0.084	0.200	0.000	-0.015	-0.101	0.000
203	A	235	ALA	0	-0.040	-0.028	6.418	0.565	0.565	0.000	0.000	0.000	0.000
204	A	236	SER	0	-0.017	-0.002	7.867	0.253	0.253	0.000	0.000	0.000	0.000
205	A	237	ASN	0	-0.066	-0.049	8.049	0.099	0.099	0.000	0.000	0.000	0.000
206	A	238	ALA	0	-0.053	0.004	5.131	0.459	0.459	0.000	0.000	0.000	0.000
207	A	239	THR	0	0.012	-0.008	7.130	-0.522	-0.522	0.000	0.000	0.000	0.000
208	A	240	PRO	0	-0.053	-0.025	8.043	0.361	0.361	0.000	0.000	0.000	0.000
209	A	241	ALA	0	-0.028	-0.004	7.616	0.128	0.128	0.000	0.000	0.000	0.000
210	A	242	PRO	0	-0.035	-0.017	9.341	-0.145	-0.145	0.000	0.000	0.000	0.000
211	A	243	LEU	0	-0.026	-0.020	12.510	-0.076	-0.076	0.000	0.000	0.000	0.000
212	A	244	PRO	0	0.005	0.002	15.081	0.031	0.031	0.000	0.000	0.000	0.000
213	A	245	ASP	-1	-0.910	-0.948	16.608	0.159	0.159	0.000	0.000	0.000	0.000
214	A	246	GLU	-1	-0.823	-0.883	19.618	-0.055	-0.055	0.000	0.000	0.000	0.000
215	A	247	THR	0	0.013	0.005	21.840	0.007	0.007	0.000	0.000	0.000	0.000
216	A	248	PHE	0	-0.030	-0.030	24.977	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	249	ILE	0	-0.019	0.000	26.693	0.010	0.010	0.000	0.000	0.000	0.000
218	A	250	ASP	-1	-0.779	-0.876	27.399	-0.045	-0.045	0.000	0.000	0.000	0.000
219	A	251	PRO	0	0.005	-0.007	29.183	0.006	0.006	0.000	0.000	0.000	0.000
220	A	252	ASN	0	-0.020	-0.010	31.076	0.004	0.004	0.000	0.000	0.000	0.000
221	A	253	GLY	0	0.008	0.005	32.138	0.003	0.003	0.000	0.000	0.000	0.000
222	A	254	PHE	0	-0.034	-0.011	27.361	0.009	0.009	0.000	0.000	0.000	0.000
223	A	255	LYS	1	0.825	0.904	27.142	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	256	ALA	0	0.033	0.022	23.168	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	257	GLY	0	0.040	0.017	23.965	0.005	0.005	0.000	0.000	0.000	0.000
226	A	258	ASP	-1	-0.824	-0.881	25.533	0.019	0.019	0.000	0.000	0.000	0.000
227	A	259	LYS	1	0.820	0.897	25.211	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	260	VAL	0	-0.022	-0.016	24.069	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	261	ALA	0	0.014	0.015	24.841	0.000	0.000	0.000	0.000	0.000	0.000
230	A	262	ILE	0	0.013	0.008	21.081	0.003	0.003	0.000	0.000	0.000	0.000
231	A	263	ALA	0	0.026	0.020	23.933	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	264	ALA	0	0.029	0.029	24.312	0.001	0.001	0.000	0.000	0.000	0.000
233	A	265	VAL	0	-0.051	-0.044	25.876	0.015	0.015	0.000	0.000	0.000	0.000
234	A	266	ASP	-1	-0.861	-0.910	28.308	-0.190	-0.190	0.000	0.000	0.000	0.000
235	A	267	TYR	0	-0.046	-0.049	24.606	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	268	GLY	0	-0.020	-0.004	27.439	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	269	VAL	0	-0.010	-0.014	28.836	0.006	0.006	0.000	0.000	0.000	0.000
238	A	270	GLU	-1	-0.820	-0.880	23.700	-0.231	-0.231	0.000	0.000	0.000	0.000
239	A	271	ALA	0	-0.025	-0.001	23.932	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	272	VAL	0	-0.026	-0.011	18.970	0.003	0.003	0.000	0.000	0.000	0.000
241	A	273	GLU	-1	-0.765	-0.869	22.441	-0.022	-0.022	0.000	0.000	0.000	0.000
242	A	274	GLY	0	-0.003	-0.015	20.872	0.000	0.000	0.000	0.000	0.000	0.000
243	A	275	GLU	-1	-0.939	-0.965	20.763	0.139	0.139	0.000	0.000	0.000	0.000
244	A	276	LEU	0	-0.029	0.003	20.436	0.002	0.002	0.000	0.000	0.000	0.000
245	A	277	MET	0	0.045	0.004	17.102	0.019	0.019	0.000	0.000	0.000	0.000
246	A	278	PHE	0	0.002	-0.007	18.307	0.018	0.018	0.000	0.000	0.000	0.000
247	A	279	THR	0	-0.043	-0.029	20.320	-0.035	-0.035	0.000	0.000	0.000	0.000
248	A	280	GLY	0	0.071	0.031	21.495	0.020	0.020	0.000	0.000	0.000	0.000
249	A	281	ARG	1	0.781	0.857	22.514	0.008	0.008	0.000	0.000	0.000	0.000
250	A	282	GLU	-1	-0.809	-0.896	19.935	-0.228	-0.228	0.000	0.000	0.000	0.000
251	A	283	GLU	-1	-0.853	-0.925	14.895	-0.288	-0.288	0.000	0.000	0.000	0.000
252	A	284	LEU	0	-0.026	0.002	19.518	0.043	0.043	0.000	0.000	0.000	0.000
253	A	285	ILE	0	0.001	0.005	14.513	-0.034	-0.034	0.000	0.000	0.000	0.000
254	A	286	LEU	0	-0.034	0.004	16.890	0.036	0.036	0.000	0.000	0.000	0.000
255	A	287	ARG	1	0.892	0.952	16.256	-0.248	-0.248	0.000	0.000	0.000	0.000
256	A	288	ARG	1	0.793	0.867	15.708	0.085	0.085	0.000	0.000	0.000	0.000
257	A	289	GLU	-1	-0.824	-0.914	16.211	0.236	0.236	0.000	0.000	0.000	0.000
258	A	290	ASP	-1	-0.849	-0.914	15.753	-0.110	-0.110	0.000	0.000	0.000	0.000
259	A	291	ASN	0	-0.030	-0.022	17.402	0.044	0.044	0.000	0.000	0.000	0.000
260	A	292	ARG	1	0.812	0.874	16.421	0.192	0.192	0.000	0.000	0.000	0.000
261	A	293	ALA	0	0.027	0.010	12.160	0.016	0.016	0.000	0.000	0.000	0.000
262	A	294	GLY	0	0.049	0.050	12.422	0.073	0.073	0.000	0.000	0.000	0.000
263	A	295	VAL	0	-0.054	-0.022	13.753	-0.068	-0.068	0.000	0.000	0.000	0.000
264	A	296	VAL	0	0.008	0.004	10.687	0.059	0.059	0.000	0.000	0.000	0.000
265	A	297	HIS	0	0.042	0.022	11.397	-0.040	-0.040	0.000	0.000	0.000	0.000
266	A	298	VAL	0	-0.053	-0.038	11.942	-0.106	-0.106	0.000	0.000	0.000	0.000
267	A	299	HIS	1	0.748	0.850	11.321	0.258	0.258	0.000	0.000	0.000	0.000
268	A	300	PHE	0	0.038	0.002	15.463	-0.065	-0.065	0.000	0.000	0.000	0.000
269	A	301	PRO	0	0.043	0.036	18.750	0.029	0.029	0.000	0.000	0.000	0.000
270	A	302	ARG	1	0.847	0.906	21.066	0.097	0.097	0.000	0.000	0.000	0.000
271	A	303	LEU	0	-0.025	-0.019	24.523	0.011	0.011	0.000	0.000	0.000	0.000
272	A	304	GLY	0	0.064	0.033	24.692	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	305	PHE	0	-0.016	-0.001	21.072	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	306	ARG	1	0.866	0.933	25.798	0.117	0.117	0.000	0.000	0.000	0.000
275	A	307	VAL	0	0.019	0.003	25.321	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	308	GLU	-1	-0.859	-0.901	27.673	-0.071	-0.071	0.000	0.000	0.000	0.000
277	A	309	LYS	1	0.852	0.909	28.676	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	310	ARG	1	0.811	0.883	28.441	0.051	0.051	0.000	0.000	0.000	0.000

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