FMO DATABASE

FMODB ID: 9M8J2

Calculation Name: 3C3J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C3J

Chain ID: A

ChEMBL ID:

UniProt ID: P42907

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	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	370
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6035702.552254
FMO2-HF: Nuclear repulsion	5893561.329318
FMO2-HF: Total energy	-142141.222936
FMO2-MP2: Total energy	-142554.641639

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:4:ASN)

Summations of interaction energy for fragment #1(A:4:ASN)

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.
-4.295	-0.277	0.043	-1.562	-2.498	0.004

Interaction energy analysis for fragmet #1(A:4:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.006

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	6	THR	0	0.005	0.005	3.335	-1.905	0.539	0.009	-1.175	-1.278	0.001
4	A	7	PRO	0	0.020	0.013	5.103	0.555	0.722	-0.001	-0.010	-0.155	0.000
5	A	8	ALA	0	0.015	0.017	8.957	-0.223	-0.223	0.000	0.000	0.000	0.000
6	A	9	ALA	0	-0.009	-0.021	11.294	0.077	0.077	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.005	0.008	13.956	0.061	0.061	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.011	0.008	16.466	0.032	0.032	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.024	-0.035	19.404	0.039	0.039	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.033	-0.014	20.357	0.025	0.025	0.000	0.000	0.000	0.000
11	A	14	THR	0	-0.063	-0.032	21.097	0.026	0.026	0.000	0.000	0.000	0.000
12	A	15	TRP	0	-0.026	-0.035	17.880	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	16	THR	0	0.010	-0.029	17.950	0.024	0.024	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.748	-0.820	16.902	-0.295	-0.295	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.853	-0.912	11.999	-0.291	-0.291	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.800	-0.911	13.299	0.102	0.102	0.000	0.000	0.000	0.000
17	A	20	ILE	0	0.000	0.001	13.518	0.135	0.135	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.808	0.887	11.697	0.519	0.519	0.000	0.000	0.000	0.000
19	A	22	HIS	1	0.768	0.876	9.005	-0.284	-0.284	0.000	0.000	0.000	0.000
20	A	23	GLN	0	-0.017	0.006	8.538	0.615	0.615	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.021	0.014	7.046	0.462	0.462	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.888	0.933	3.325	-0.174	0.788	0.038	-0.356	-0.643	0.003
23	A	26	ALA	0	-0.003	0.001	5.134	1.165	1.241	-0.001	-0.001	-0.074	0.000
24	A	27	TRP	0	0.034	-0.009	8.091	0.013	0.013	0.000	0.000	0.000	0.000
25	A	28	ILE	0	0.043	0.026	4.492	-0.365	-0.228	-0.001	-0.009	-0.127	0.000
26	A	29	ARG	1	0.819	0.897	4.628	-2.667	-2.435	-0.001	-0.011	-0.221	0.000
27	A	30	SER	0	0.017	-0.008	6.830	-0.767	-0.767	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.040	-0.022	9.596	-0.287	-0.287	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.016	-0.026	7.255	-0.302	-0.302	0.000	0.000	0.000	0.000
30	A	33	ASN	0	-0.031	-0.002	9.858	-0.412	-0.412	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.014	-0.003	12.311	-0.208	-0.208	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.849	-0.901	11.743	1.290	1.290	0.000	0.000	0.000	0.000
33	A	36	ALA	0	-0.055	-0.024	13.622	-0.146	-0.146	0.000	0.000	0.000	0.000
34	A	37	LEU	0	0.011	0.004	15.492	-0.115	-0.115	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.791	0.907	17.618	-0.682	-0.682	0.000	0.000	0.000	0.000
36	A	39	SER	0	0.006	-0.005	19.287	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.012	0.011	21.926	-0.033	-0.033	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.025	0.012	18.330	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.022	-0.021	22.679	0.017	0.017	0.000	0.000	0.000	0.000
40	A	43	ASN	0	-0.013	-0.011	24.895	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	44	PHE	0	-0.012	0.012	26.031	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	45	LEU	0	0.021	0.005	23.587	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.903	-0.938	27.091	0.297	0.297	0.000	0.000	0.000	0.000
44	A	47	PRO	0	-0.029	-0.026	29.618	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.005	0.012	29.656	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.000	-0.015	26.576	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.891	0.945	31.298	-0.210	-0.210	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.772	0.889	34.365	-0.189	-0.189	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.919	-0.974	36.025	0.155	0.155	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.017	-0.010	37.827	0.009	0.009	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.006	0.016	31.748	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.859	0.927	35.017	-0.159	-0.159	0.000	0.000	0.000	0.000
53	A	56	ILE	0	0.021	0.008	28.475	0.005	0.005	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.001	0.017	30.813	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.015	0.002	24.316	0.011	0.011	0.000	0.000	0.000	0.000
56	A	59	THR	0	0.000	-0.025	27.331	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.067	0.013	26.738	0.028	0.028	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.060	0.049	27.733	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.024	0.000	27.293	0.013	0.013	0.000	0.000	0.000	0.000
60	A	63	THR	0	0.027	-0.016	22.551	0.000	0.000	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.047	-0.025	23.629	0.033	0.033	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.024	0.003	24.679	0.019	0.019	0.000	0.000	0.000	0.000
63	A	66	PHE	0	0.023	0.005	25.230	0.005	0.005	0.000	0.000	0.000	0.000
64	A	67	ILE	0	0.005	0.013	20.330	0.012	0.012	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.023	0.002	23.462	0.015	0.015	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.840	-0.907	26.561	0.211	0.211	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.072	-0.024	22.029	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.002	-0.016	20.929	0.003	0.003	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.019	0.032	24.414	0.003	0.003	0.000	0.000	0.000	0.000
70	A	73	PRO	0	0.031	0.006	27.474	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	74	TRP	0	0.013	0.013	21.845	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	75	LEU	0	0.030	0.009	22.597	0.001	0.001	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.002	0.029	26.467	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	77	SER	0	-0.033	-0.040	29.853	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	78	HIS	1	0.792	0.896	23.597	-0.405	-0.405	0.000	0.000	0.000	0.000
76	A	79	THR	0	0.015	-0.013	26.415	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.005	0.025	29.112	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.849	0.917	30.266	-0.254	-0.254	0.000	0.000	0.000	0.000
79	A	82	ASN	0	-0.007	0.001	32.524	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	83	PHE	0	-0.011	-0.005	26.306	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.031	-0.020	30.701	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	85	ALA	0	0.012	-0.004	29.252	0.020	0.020	0.000	0.000	0.000	0.000
83	A	86	VAL	0	0.027	0.027	30.875	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	87	PRO	0	0.004	0.024	30.966	0.014	0.014	0.000	0.000	0.000	0.000
85	A	88	THR	0	0.010	0.002	29.920	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	89	THR	0	-0.002	-0.014	32.606	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.831	-0.893	35.346	0.129	0.129	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.011	-0.015	32.965	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	92	VAL	0	-0.029	-0.012	35.910	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.071	-0.052	38.404	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	94	ASN	0	-0.047	-0.023	40.325	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	95	PRO	0	0.051	0.040	39.912	0.004	0.004	0.000	0.000	0.000	0.000
93	A	96	MET	0	-0.063	-0.033	40.949	0.005	0.005	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.870	-0.916	42.130	0.100	0.100	0.000	0.000	0.000	0.000
95	A	98	TYR	0	-0.101	-0.075	37.452	0.005	0.005	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.034	0.000	36.137	0.011	0.011	0.000	0.000	0.000	0.000
97	A	100	ASN	0	0.016	-0.007	39.641	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	101	PRO	0	0.038	0.012	41.461	0.004	0.004	0.000	0.000	0.000	0.000
99	A	102	ALA	0	-0.059	-0.017	43.774	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	103	HIS	0	-0.029	-0.020	39.700	0.004	0.004	0.000	0.000	0.000	0.000
101	A	104	PRO	0	0.010	0.023	36.912	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.003	0.005	33.559	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.019	-0.002	27.497	0.002	0.002	0.000	0.000	0.000	0.000
104	A	107	LEU	0	0.005	0.005	29.927	0.007	0.007	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.001	-0.005	23.825	0.015	0.015	0.000	0.000	0.000	0.000
106	A	109	SER	0	0.030	0.006	26.251	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	110	PHE	0	0.035	0.003	20.440	0.024	0.024	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.064	0.010	22.548	-0.037	-0.037	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.788	0.891	20.094	-0.168	-0.168	0.000	0.000	0.000	0.000
110	A	113	SER	0	0.041	0.011	21.277	0.014	0.014	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.020	0.021	23.904	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	115	ASN	0	0.015	0.012	25.263	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	116	SER	0	-0.055	-0.025	28.212	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	117	PRO	0	0.057	0.015	29.984	0.007	0.007	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.794	-0.883	32.335	0.137	0.137	0.000	0.000	0.000	0.000
116	A	119	SER	0	-0.036	-0.035	28.600	0.013	0.013	0.000	0.000	0.000	0.000
117	A	120	VAL	0	-0.004	0.003	30.631	0.008	0.008	0.000	0.000	0.000	0.000
118	A	121	ALA	0	0.043	0.024	32.509	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.002	0.001	32.399	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.004	0.000	30.117	0.001	0.001	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.950	-0.973	33.311	0.119	0.119	0.000	0.000	0.000	0.000
122	A	125	LEU	0	0.004	-0.003	36.755	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.012	0.004	34.878	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	127	ASN	0	-0.012	-0.017	34.416	0.001	0.001	0.000	0.000	0.000	0.000
125	A	128	GLN	0	-0.059	-0.024	38.115	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	129	PHE	0	-0.020	-0.006	40.376	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.017	-0.012	38.289	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	131	PRO	0	-0.015	-0.008	39.711	0.004	0.004	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.776	-0.847	37.960	0.164	0.164	0.000	0.000	0.000	0.000
130	A	133	CYS	0	-0.012	0.012	33.951	0.010	0.010	0.000	0.000	0.000	0.000
131	A	134	TYR	0	-0.054	-0.034	31.260	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	HIS	0	-0.028	-0.029	29.073	0.012	0.012	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.002	-0.002	21.846	0.009	0.009	0.000	0.000	0.000	0.000
134	A	137	PRO	0	-0.016	-0.009	24.362	0.021	0.021	0.000	0.000	0.000	0.000
135	A	138	ILE	0	-0.012	0.001	18.513	0.040	0.040	0.000	0.000	0.000	0.000
136	A	139	THR	0	0.003	-0.023	19.685	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	140	CYS	0	-0.033	-0.003	16.172	0.056	0.056	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.053	-0.035	18.288	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.878	-0.935	20.029	0.178	0.178	0.000	0.000	0.000	0.000
140	A	143	ALA	0	0.045	0.042	21.814	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	144	GLY	0	-0.023	-0.023	24.907	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.034	0.015	26.247	0.013	0.013	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.044	-0.024	25.025	0.005	0.005	0.000	0.000	0.000	0.000
144	A	147	TYR	0	-0.004	-0.005	21.003	0.012	0.012	0.000	0.000	0.000	0.000
145	A	148	GLN	0	-0.010	-0.031	25.137	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	149	ASN	0	0.018	0.006	28.073	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	150	ALA	0	-0.003	0.013	26.708	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	151	ILE	0	-0.041	-0.017	24.826	0.001	0.001	0.000	0.000	0.000	0.000
149	A	152	ASN	0	-0.096	-0.048	28.048	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	153	SER	0	-0.018	-0.024	31.183	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.889	-0.939	31.414	0.169	0.169	0.000	0.000	0.000	0.000
152	A	155	ASN	0	-0.088	-0.047	32.360	0.011	0.011	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.003	-0.017	28.682	0.011	0.011	0.000	0.000	0.000	0.000
154	A	157	PHE	0	0.001	0.008	20.948	0.005	0.005	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.005	0.009	23.270	0.024	0.024	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.018	-0.014	16.666	0.016	0.016	0.000	0.000	0.000	0.000
157	A	160	LEU	0	-0.016	-0.007	16.548	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	161	MET	0	-0.043	-0.009	14.096	0.144	0.144	0.000	0.000	0.000	0.000
159	A	162	PRO	0	0.001	0.002	9.544	-0.134	-0.134	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.062	0.037	11.983	-0.067	-0.067	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.816	-0.865	8.268	1.036	1.036	0.000	0.000	0.000	0.000
162	A	165	THR	0	-0.003	-0.030	12.027	-0.042	-0.042	0.000	0.000	0.000	0.000
163	A	166	HIS	0	0.008	0.007	14.522	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	167	ASP	-1	-0.782	-0.834	16.451	0.318	0.318	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.954	0.973	18.439	0.028	0.028	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.006	0.027	20.527	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	170	PHE	0	-0.020	-0.011	22.428	0.033	0.033	0.000	0.000	0.000	0.000
168	A	171	ALA	0	0.014	0.027	23.865	0.022	0.022	0.000	0.000	0.000	0.000
169	A	172	MET	0	-0.063	-0.029	20.690	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	173	THR	0	0.020	-0.015	17.386	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	174	SER	0	-0.012	-0.020	12.732	0.105	0.105	0.000	0.000	0.000	0.000
172	A	175	SER	0	0.002	-0.032	14.301	0.155	0.155	0.000	0.000	0.000	0.000
173	A	176	ILE	0	-0.008	0.010	16.751	0.079	0.079	0.000	0.000	0.000	0.000
174	A	177	THR	0	0.043	0.004	14.447	0.091	0.091	0.000	0.000	0.000	0.000
175	A	178	THR	0	-0.010	-0.019	11.423	0.204	0.204	0.000	0.000	0.000	0.000
176	A	179	MET	0	-0.025	0.003	13.570	0.044	0.044	0.000	0.000	0.000	0.000
177	A	180	MET	0	-0.008	0.011	16.980	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	181	ALA	0	0.007	-0.002	13.026	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	182	SER	0	0.003	-0.013	14.075	0.070	0.070	0.000	0.000	0.000	0.000
180	A	183	CYS	0	0.008	0.008	15.526	-0.069	-0.069	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.032	-0.010	17.272	-0.055	-0.055	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.039	0.020	14.853	-0.038	-0.038	0.000	0.000	0.000	0.000
183	A	186	VAL	0	-0.031	-0.012	16.921	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	187	PHE	0	0.006	-0.006	19.591	-0.045	-0.045	0.000	0.000	0.000	0.000
185	A	188	ALA	0	-0.015	0.006	20.553	-0.055	-0.055	0.000	0.000	0.000	0.000
186	A	189	PRO	0	0.038	0.041	17.987	0.043	0.043	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.793	-0.868	18.260	0.540	0.540	0.000	0.000	0.000	0.000
188	A	191	THR	0	-0.060	-0.053	19.765	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	192	ILE	0	-0.047	0.001	15.104	0.043	0.043	0.000	0.000	0.000	0.000
190	A	193	ASN	0	0.050	0.015	14.054	0.100	0.100	0.000	0.000	0.000	0.000
191	A	194	SER	0	-0.029	-0.051	9.300	0.069	0.069	0.000	0.000	0.000	0.000
192	A	195	GLN	0	-0.009	0.009	9.220	0.625	0.625	0.000	0.000	0.000	0.000
193	A	196	THR	0	0.016	-0.030	11.015	0.062	0.062	0.000	0.000	0.000	0.000
194	A	197	PHE	0	0.046	0.018	10.324	-0.114	-0.114	0.000	0.000	0.000	0.000
195	A	198	ARG	1	0.909	0.952	5.267	-2.922	-2.922	0.000	0.000	0.000	0.000
196	A	199	ASP	-1	-0.794	-0.875	8.625	0.556	0.556	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.013	0.000	11.407	-0.162	-0.162	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.017	0.016	6.880	-0.138	-0.138	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.841	-0.907	6.417	0.515	0.515	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.866	0.928	8.582	-0.538	-0.538	0.000	0.000	0.000	0.000
201	A	204	CYS	0	-0.027	-0.001	11.174	-0.140	-0.140	0.000	0.000	0.000	0.000
202	A	205	GLN	0	0.017	0.005	6.522	0.131	0.131	0.000	0.000	0.000	0.000
203	A	206	ALA	0	-0.021	0.002	9.655	-0.199	-0.199	0.000	0.000	0.000	0.000
204	A	207	ILE	0	-0.012	0.003	12.059	-0.045	-0.045	0.000	0.000	0.000	0.000
205	A	208	LEU	0	0.001	0.003	11.343	-0.052	-0.052	0.000	0.000	0.000	0.000
206	A	209	THR	0	-0.054	-0.039	10.753	-0.148	-0.148	0.000	0.000	0.000	0.000
207	A	210	SER	0	-0.110	-0.062	13.228	0.019	0.019	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.001	0.006	16.577	0.017	0.017	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.047	0.030	16.696	0.009	0.009	0.000	0.000	0.000	0.000
210	A	213	ASP	-1	-0.874	-0.921	16.744	-0.306	-0.306	0.000	0.000	0.000	0.000
211	A	214	PHE	0	-0.040	-0.034	15.627	0.026	0.026	0.000	0.000	0.000	0.000
212	A	215	SER	0	0.012	-0.013	20.770	0.045	0.045	0.000	0.000	0.000	0.000
213	A	216	GLU	-1	-0.885	-0.934	23.887	-0.112	-0.112	0.000	0.000	0.000	0.000
214	A	217	GLY	0	-0.007	-0.009	24.851	0.019	0.019	0.000	0.000	0.000	0.000
215	A	218	VAL	0	-0.045	-0.009	21.598	0.022	0.022	0.000	0.000	0.000	0.000
216	A	219	PHE	0	-0.018	-0.027	24.087	0.011	0.011	0.000	0.000	0.000	0.000
217	A	220	GLY	0	-0.031	-0.017	27.442	0.002	0.002	0.000	0.000	0.000	0.000
218	A	221	TYR	0	-0.041	-0.046	26.768	0.010	0.010	0.000	0.000	0.000	0.000
219	A	222	ALA	0	-0.012	0.015	32.223	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	223	PRO	0	0.008	0.008	35.346	0.003	0.003	0.000	0.000	0.000	0.000
221	A	224	TRP	0	0.001	-0.029	31.091	0.004	0.004	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.763	0.857	37.377	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.802	0.896	37.232	-0.030	-0.030	0.000	0.000	0.000	0.000
224	A	227	ILE	0	-0.001	0.007	29.755	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	228	VAL	0	-0.016	-0.007	33.742	0.006	0.006	0.000	0.000	0.000	0.000
226	A	229	TYR	0	0.034	0.028	26.469	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	230	LEU	0	-0.014	-0.017	30.327	0.003	0.003	0.000	0.000	0.000	0.000
228	A	231	GLY	0	0.078	0.025	28.858	0.003	0.003	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.004	-0.035	29.923	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	233	GLY	0	-0.024	-0.010	29.339	0.017	0.017	0.000	0.000	0.000	0.000
231	A	234	GLY	0	0.045	0.031	26.767	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.023	-0.016	23.930	0.012	0.012	0.000	0.000	0.000	0.000
233	A	236	GLN	0	0.031	0.017	26.877	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	237	GLY	0	0.049	0.018	26.933	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	238	ALA	0	0.009	0.001	23.383	0.003	0.003	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.007	0.008	24.727	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	240	ARG	1	0.845	0.913	27.786	-0.185	-0.185	0.000	0.000	0.000	0.000
238	A	241	GLU	-1	-0.747	-0.871	22.342	0.222	0.222	0.000	0.000	0.000	0.000
239	A	242	SER	0	-0.058	-0.047	24.676	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	243	ALA	0	-0.010	-0.009	25.824	-0.020	-0.020	0.000	0.000	0.000	0.000
241	A	244	LEU	0	-0.029	-0.003	27.437	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	245	LYS	1	0.806	0.892	22.490	-0.197	-0.197	0.000	0.000	0.000	0.000
243	A	246	VAL	0	0.019	0.008	26.295	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.007	0.025	28.832	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	248	GLU	-1	-0.820	-0.914	26.539	0.122	0.122	0.000	0.000	0.000	0.000
246	A	249	LEU	0	0.024	0.020	23.807	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	250	THR	0	-0.009	-0.014	28.549	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	251	ALA	0	0.012	-0.002	31.773	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	252	GLY	0	-0.030	-0.022	33.703	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	253	LYS	1	0.820	0.910	35.352	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	254	LEU	0	0.001	0.023	32.050	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	255	ALA	0	-0.001	0.009	34.409	0.008	0.008	0.000	0.000	0.000	0.000
253	A	256	ALA	0	0.015	0.007	31.889	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	257	PHE	0	-0.014	-0.014	33.934	0.004	0.004	0.000	0.000	0.000	0.000
255	A	258	TYR	0	0.022	0.000	31.363	0.005	0.005	0.000	0.000	0.000	0.000
256	A	259	ASP	-1	-0.764	-0.874	33.098	0.103	0.103	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.065	-0.032	32.870	0.009	0.009	0.000	0.000	0.000	0.000
258	A	261	PRO	0	-0.002	-0.014	32.758	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	262	THR	0	-0.001	0.002	35.725	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	263	GLY	0	0.029	0.017	37.876	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.077	0.032	37.481	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	265	ARG	1	0.802	0.872	39.368	-0.083	-0.083	0.000	0.000	0.000	0.000
263	A	266	HIS	0	-0.098	-0.040	42.191	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.033	0.018	44.140	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	268	PRO	0	-0.005	0.014	40.035	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.822	0.892	41.113	-0.057	-0.057	0.000	0.000	0.000	0.000
267	A	270	SER	0	-0.068	-0.047	42.073	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	271	LEU	0	-0.074	-0.021	38.516	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	272	VAL	0	-0.031	-0.024	39.289	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	273	ASP	-1	-0.748	-0.837	41.530	0.025	0.025	0.000	0.000	0.000	0.000
271	A	274	ASP	-1	-0.875	-0.946	41.541	0.013	0.013	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.822	-0.890	40.478	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	276	THR	0	-0.013	-0.032	37.388	0.003	0.003	0.000	0.000	0.000	0.000
274	A	277	LEU	0	-0.043	-0.012	30.335	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	278	VAL	0	0.001	-0.012	33.688	0.007	0.007	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.011	-0.004	27.081	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	280	VAL	0	-0.004	-0.004	29.889	0.013	0.013	0.000	0.000	0.000	0.000
278	A	281	PHE	0	-0.032	-0.016	24.973	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	282	VAL	0	-0.033	-0.016	27.030	0.006	0.006	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.014	-0.040	26.150	0.012	0.012	0.000	0.000	0.000	0.000
281	A	284	SER	0	-0.031	-0.052	23.311	-0.020	-0.020	0.000	0.000	0.000	0.000
282	A	285	HIS	0	0.015	0.010	25.867	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	286	PRO	0	0.003	-0.017	28.527	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	287	TYR	0	0.025	0.030	31.276	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	288	THR	0	0.001	-0.013	30.802	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	289	ARG	1	0.803	0.894	27.897	-0.154	-0.154	0.000	0.000	0.000	0.000
287	A	290	GLN	0	0.001	0.003	31.729	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	291	TYR	0	0.051	0.018	35.369	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	292	ASP	-1	-0.776	-0.878	30.539	0.146	0.146	0.000	0.000	0.000	0.000
290	A	293	LEU	0	-0.020	-0.009	31.514	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	294	ASP	-1	-0.848	-0.928	34.763	0.077	0.077	0.000	0.000	0.000	0.000
292	A	295	LEU	0	-0.086	-0.021	36.007	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	296	LEU	0	-0.012	0.005	32.059	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	297	ALA	0	0.017	-0.001	35.948	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	298	GLU	-1	-0.848	-0.882	38.962	0.057	0.057	0.000	0.000	0.000	0.000
296	A	299	LEU	0	0.016	-0.005	36.326	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	300	ARG	1	0.749	0.859	32.554	-0.047	-0.047	0.000	0.000	0.000	0.000
298	A	301	ARG	1	0.867	0.920	39.652	-0.050	-0.050	0.000	0.000	0.000	0.000
299	A	302	ASP	-1	-0.820	-0.898	42.918	0.041	0.041	0.000	0.000	0.000	0.000
300	A	303	ASN	0	-0.094	-0.039	42.084	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	304	GLN	0	0.019	0.008	42.592	0.000	0.000	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.010	0.012	38.462	0.002	0.002	0.000	0.000	0.000	0.000
303	A	306	MET	0	-0.043	0.015	37.590	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	307	ARG	1	0.866	0.927	31.224	0.006	0.006	0.000	0.000	0.000	0.000
305	A	308	VAL	0	0.050	0.026	34.336	0.006	0.006	0.000	0.000	0.000	0.000
306	A	309	ILE	0	-0.021	0.006	27.688	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	310	ALA	0	0.003	0.010	29.325	0.010	0.010	0.000	0.000	0.000	0.000
308	A	311	ILE	0	0.004	-0.002	22.598	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	312	ALA	0	0.029	0.017	24.623	0.017	0.017	0.000	0.000	0.000	0.000
310	A	313	ALA	0	-0.008	0.001	21.895	-0.012	-0.012	0.000	0.000	0.000	0.000
311	A	314	GLU	-1	-0.841	-0.893	22.904	0.134	0.134	0.000	0.000	0.000	0.000
312	A	315	SER	0	0.011	-0.001	26.103	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	316	SER	0	0.028	0.002	28.917	0.005	0.005	0.000	0.000	0.000	0.000
314	A	317	ASP	-1	-0.869	-0.930	32.625	0.041	0.041	0.000	0.000	0.000	0.000
315	A	318	ILE	0	-0.003	-0.003	35.044	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	319	VAL	0	-0.017	-0.005	28.915	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	320	ALA	0	0.018	0.008	32.360	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	321	ALA	0	-0.026	0.001	33.335	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	322	GLY	0	0.016	0.001	34.695	0.000	0.000	0.000	0.000	0.000	0.000
320	A	323	PRO	0	-0.012	-0.004	31.634	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	324	HIS	0	-0.058	-0.023	27.598	0.010	0.010	0.000	0.000	0.000	0.000
322	A	325	ILE	0	0.026	0.020	22.289	-0.014	-0.014	0.000	0.000	0.000	0.000
323	A	326	ILE	0	-0.032	-0.009	22.780	0.019	0.019	0.000	0.000	0.000	0.000
324	A	327	LEU	0	-0.008	0.000	18.813	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	328	PRO	0	0.029	0.010	15.485	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	329	PRO	0	0.003	0.001	17.353	0.048	0.048	0.000	0.000	0.000	0.000
327	A	330	SER	0	-0.016	-0.012	15.452	0.007	0.007	0.000	0.000	0.000	0.000
328	A	331	ARG	1	0.710	0.815	14.447	-0.686	-0.686	0.000	0.000	0.000	0.000
329	A	332	HIS	0	-0.007	0.002	18.374	0.023	0.023	0.000	0.000	0.000	0.000
330	A	333	PHE	0	0.036	0.023	14.016	0.048	0.048	0.000	0.000	0.000	0.000
331	A	334	ILE	0	0.046	0.045	19.752	-0.054	-0.054	0.000	0.000	0.000	0.000
332	A	335	ASP	-1	-0.697	-0.831	20.899	0.276	0.276	0.000	0.000	0.000	0.000
333	A	336	VAL	0	0.012	0.005	20.387	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	337	GLU	-1	-0.786	-0.866	16.429	0.682	0.682	0.000	0.000	0.000	0.000
335	A	338	GLN	0	-0.059	-0.051	17.451	0.006	0.006	0.000	0.000	0.000	0.000
336	A	339	ALA	0	0.008	0.006	19.748	-0.025	-0.025	0.000	0.000	0.000	0.000
337	A	340	PHE	0	-0.027	-0.003	14.566	-0.011	-0.011	0.000	0.000	0.000	0.000
338	A	341	CYS	0	-0.006	-0.018	15.224	-0.027	-0.027	0.000	0.000	0.000	0.000
339	A	342	PHE	0	0.007	-0.003	17.357	-0.049	-0.049	0.000	0.000	0.000	0.000
340	A	343	LEU	0	0.021	0.010	18.525	-0.038	-0.038	0.000	0.000	0.000	0.000
341	A	344	MET	0	-0.048	0.000	14.477	-0.023	-0.023	0.000	0.000	0.000	0.000
342	A	345	TYR	0	0.033	0.027	17.635	-0.054	-0.054	0.000	0.000	0.000	0.000
343	A	346	ALA	0	0.020	0.017	20.980	-0.025	-0.025	0.000	0.000	0.000	0.000
344	A	347	GLN	0	0.007	0.001	17.121	-0.026	-0.026	0.000	0.000	0.000	0.000
345	A	348	THR	0	0.008	-0.011	17.921	-0.028	-0.028	0.000	0.000	0.000	0.000
346	A	349	PHE	0	0.009	0.010	20.962	-0.025	-0.025	0.000	0.000	0.000	0.000
347	A	350	ALA	0	-0.001	0.004	24.438	-0.014	-0.014	0.000	0.000	0.000	0.000
348	A	351	LEU	0	0.003	-0.004	20.478	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	352	MET	0	-0.018	0.000	21.881	-0.019	-0.019	0.000	0.000	0.000	0.000
350	A	353	GLN	0	0.026	0.016	25.698	0.000	0.000	0.000	0.000	0.000	0.000
351	A	354	SER	0	-0.046	-0.036	27.363	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	355	LEU	0	0.017	-0.001	24.404	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	356	HIS	0	-0.044	-0.004	28.799	0.001	0.001	0.000	0.000	0.000	0.000
354	A	357	MET	0	-0.092	-0.026	31.140	0.005	0.005	0.000	0.000	0.000	0.000
355	A	358	GLY	0	-0.016	-0.006	32.428	0.004	0.004	0.000	0.000	0.000	0.000
356	A	359	ASN	0	-0.053	-0.006	31.183	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	360	THR	0	0.031	0.003	29.009	-0.013	-0.013	0.000	0.000	0.000	0.000
358	A	361	PRO	0	0.014	0.008	24.648	0.012	0.012	0.000	0.000	0.000	0.000
359	A	362	ASP	-1	-0.743	-0.867	22.822	-0.049	-0.049	0.000	0.000	0.000	0.000
360	A	363	THR	0	-0.061	-0.034	25.304	0.013	0.013	0.000	0.000	0.000	0.000
361	A	364	PRO	0	-0.028	0.002	27.945	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	376	GLY	0	0.036	0.015	37.060	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	377	VAL	0	-0.043	-0.023	35.147	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	378	ILE	0	-0.016	-0.011	38.065	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	379	ILE	0	-0.006	0.002	36.420	0.002	0.002	0.000	0.000	0.000	0.000
366	A	380	HIS	0	0.009	0.000	40.332	-0.007	-0.007	0.000	0.000	0.000	0.000
367	A	381	PRO	0	-0.017	0.003	43.046	0.005	0.005	0.000	0.000	0.000	0.000
368	A	382	TRP	0	0.085	0.028	43.883	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	383	GLN	0	-0.052	-0.022	45.630	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	384	ALA	0	-0.002	0.003	48.240	-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:4:ASN)