FMO DATABASE

FMODB ID: 37JYL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6024496.899603
FMO2-HF: Nuclear repulsion	5882356.818408
FMO2-HF: Total energy	-142140.081195
FMO2-MP2: Total energy	-142553.631909

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.
-8.136	-2.487	0.398	-2.285	-3.761	0.014

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 : 0.000 / q_NPA : -0.004

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	-0.034	-0.017	3.284	-2.742	-0.008	0.056	-1.274	-1.517	0.002
4	A	7	PRO	0	0.022	0.015	4.855	0.515	0.715	-0.001	-0.014	-0.184	0.000
5	A	8	ALA	0	0.015	0.017	8.575	-0.294	-0.294	0.000	0.000	0.000	0.000
6	A	9	ALA	0	-0.002	-0.012	11.135	0.092	0.092	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.006	0.004	13.940	0.054	0.054	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.005	-0.001	16.310	0.038	0.038	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.019	-0.024	19.447	0.045	0.045	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.028	-0.013	20.214	0.026	0.026	0.000	0.000	0.000	0.000
11	A	14	THR	0	-0.069	-0.031	20.709	0.037	0.037	0.000	0.000	0.000	0.000
12	A	15	TRP	0	0.002	-0.032	17.377	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	16	THR	0	0.010	-0.010	17.863	0.051	0.051	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.760	-0.840	16.407	-0.244	-0.244	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.868	-0.924	12.746	0.063	0.063	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.789	-0.899	13.250	0.308	0.308	0.000	0.000	0.000	0.000
17	A	20	ILE	0	-0.010	-0.006	13.588	0.192	0.192	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.838	0.903	11.587	0.562	0.562	0.000	0.000	0.000	0.000
19	A	22	HIS	1	0.751	0.862	8.835	-0.659	-0.659	0.000	0.000	0.000	0.000
20	A	23	GLN	0	0.007	0.020	8.442	0.798	0.798	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.020	0.026	7.119	0.634	0.634	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.950	0.975	2.766	-2.991	-0.817	0.347	-0.973	-1.548	0.012
23	A	26	ALA	0	0.020	0.017	4.854	1.868	1.975	-0.001	-0.004	-0.102	0.000
24	A	27	TRP	0	-0.004	-0.024	7.647	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	28	ILE	0	0.025	0.013	4.620	-0.481	-0.388	-0.001	-0.006	-0.086	0.000
26	A	29	ARG	1	0.823	0.898	4.639	-4.046	-3.771	-0.001	-0.011	-0.263	0.000
27	A	30	SER	0	0.001	-0.008	6.766	-0.962	-0.962	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.033	-0.024	9.775	-0.381	-0.381	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.018	-0.010	6.994	-0.337	-0.337	0.000	0.000	0.000	0.000
30	A	33	ASN	0	-0.003	0.003	9.986	-0.497	-0.497	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.008	-0.003	12.233	-0.289	-0.289	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.848	-0.897	12.349	1.435	1.435	0.000	0.000	0.000	0.000
33	A	36	ALA	0	-0.059	-0.023	14.115	-0.180	-0.180	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.009	-0.004	15.800	-0.146	-0.146	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.828	0.930	17.966	-0.854	-0.854	0.000	0.000	0.000	0.000
36	A	39	SER	0	-0.016	-0.016	19.645	-0.052	-0.052	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.052	0.031	22.152	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.022	0.006	18.942	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	42	ASN	0	0.005	0.002	23.042	0.000	0.000	0.000	0.000	0.000	0.000
40	A	43	ASN	0	0.005	-0.005	25.168	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	44	PHE	0	-0.006	0.012	26.198	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	45	LEU	0	0.026	-0.004	23.839	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.973	-0.980	27.123	0.373	0.373	0.000	0.000	0.000	0.000
44	A	47	PRO	0	-0.015	-0.017	29.730	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.010	0.002	29.844	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.023	-0.012	27.090	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.897	0.948	31.801	-0.260	-0.260	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.862	0.953	34.851	-0.246	-0.246	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.923	-0.962	36.425	0.186	0.186	0.000	0.000	0.000	0.000
50	A	53	ASN	0	0.004	-0.001	38.253	0.012	0.012	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.000	0.018	31.667	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.874	0.930	35.115	-0.205	-0.205	0.000	0.000	0.000	0.000
53	A	56	ILE	0	0.012	0.006	28.322	0.007	0.007	0.000	0.000	0.000	0.000
54	A	57	ILE	0	0.010	0.011	31.185	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.026	-0.014	24.703	0.019	0.019	0.000	0.000	0.000	0.000
56	A	59	THR	0	0.022	-0.008	27.707	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.055	0.007	26.726	0.035	0.035	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.048	0.042	27.724	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.036	0.005	27.427	0.018	0.018	0.000	0.000	0.000	0.000
60	A	63	THR	0	0.028	-0.014	22.447	0.002	0.002	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.040	-0.024	23.564	0.046	0.046	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.047	-0.008	24.585	0.022	0.022	0.000	0.000	0.000	0.000
63	A	66	PHE	0	0.015	0.004	25.148	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	67	ILE	0	0.008	0.016	20.601	0.012	0.012	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.020	0.001	23.604	0.010	0.010	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.860	-0.936	26.484	0.272	0.272	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.088	-0.033	22.457	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.034	-0.036	21.236	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.026	0.028	24.733	0.003	0.003	0.000	0.000	0.000	0.000
70	A	73	PRO	0	0.019	0.010	27.832	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	74	TRP	0	0.040	0.009	22.259	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	75	LEU	0	0.027	0.013	23.048	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	76	ALA	0	0.009	0.035	26.806	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	77	SER	0	-0.055	-0.025	29.988	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	78	HIS	1	0.776	0.872	24.499	-0.461	-0.461	0.000	0.000	0.000	0.000
76	A	79	THR	0	-0.015	-0.033	26.733	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	80	GLY	0	-0.009	0.002	29.309	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.895	0.959	30.209	-0.345	-0.345	0.000	0.000	0.000	0.000
79	A	82	ASN	0	-0.003	-0.006	32.602	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	83	PHE	0	-0.014	0.000	26.394	0.004	0.004	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.049	-0.024	31.086	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	85	ALA	0	0.032	0.019	29.252	0.022	0.022	0.000	0.000	0.000	0.000
83	A	86	VAL	0	0.020	0.021	30.876	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	87	PRO	0	0.026	0.023	31.014	0.019	0.019	0.000	0.000	0.000	0.000
85	A	88	THR	0	0.008	-0.001	29.977	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	89	THR	0	0.000	-0.016	32.626	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.863	-0.922	35.109	0.176	0.176	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.068	-0.037	33.210	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	92	VAL	0	-0.009	-0.018	35.575	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.062	-0.042	38.218	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	94	ASN	0	-0.029	0.002	40.477	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	95	PRO	0	0.063	0.049	40.013	0.004	0.004	0.000	0.000	0.000	0.000
93	A	96	MET	0	-0.070	-0.041	41.061	0.006	0.006	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.882	-0.937	42.391	0.135	0.135	0.000	0.000	0.000	0.000
95	A	98	TYR	0	-0.066	-0.039	37.685	0.004	0.004	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.042	0.002	36.337	0.012	0.012	0.000	0.000	0.000	0.000
97	A	100	ASN	0	0.015	-0.002	39.775	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	101	PRO	0	0.031	0.002	41.336	0.006	0.006	0.000	0.000	0.000	0.000
99	A	102	ALA	0	-0.050	-0.017	43.586	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	103	HIS	0	-0.057	-0.031	39.824	0.000	0.000	0.000	0.000	0.000	0.000
101	A	104	PRO	0	0.016	0.025	36.942	0.002	0.002	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.000	-0.002	33.753	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.033	-0.007	27.517	0.003	0.003	0.000	0.000	0.000	0.000
104	A	107	LEU	0	0.000	-0.008	30.108	0.004	0.004	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.002	-0.007	23.971	0.018	0.018	0.000	0.000	0.000	0.000
106	A	109	SER	0	0.010	0.006	26.168	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	110	PHE	0	0.033	0.004	20.656	0.041	0.041	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.045	0.007	22.630	-0.051	-0.051	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.836	0.936	19.909	-0.278	-0.278	0.000	0.000	0.000	0.000
110	A	113	SER	0	0.037	0.008	21.394	0.017	0.017	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.058	0.032	23.977	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	115	ASN	0	0.052	0.009	25.639	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	116	SER	0	-0.069	-0.010	28.292	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	117	PRO	0	0.071	0.021	30.132	0.009	0.009	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.811	-0.928	32.354	0.195	0.195	0.000	0.000	0.000	0.000
116	A	119	SER	0	-0.057	-0.022	28.504	0.018	0.018	0.000	0.000	0.000	0.000
117	A	120	VAL	0	0.008	-0.002	30.589	0.009	0.009	0.000	0.000	0.000	0.000
118	A	121	ALA	0	0.044	0.028	32.582	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.013	0.003	32.425	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.037	-0.016	30.355	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.948	-0.975	33.495	0.172	0.172	0.000	0.000	0.000	0.000
122	A	125	LEU	0	0.017	0.014	36.973	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.008	0.009	35.053	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	127	ASN	0	0.029	0.012	34.920	0.002	0.002	0.000	0.000	0.000	0.000
125	A	128	GLN	0	-0.058	-0.028	38.186	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	129	PHE	0	-0.032	-0.016	40.649	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.027	-0.017	38.461	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	131	PRO	0	-0.013	0.004	39.918	0.005	0.005	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.836	-0.866	37.815	0.213	0.213	0.000	0.000	0.000	0.000
130	A	133	CYS	0	0.009	0.012	34.317	0.009	0.009	0.000	0.000	0.000	0.000
131	A	134	TYR	0	-0.079	-0.087	31.395	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	HIS	0	-0.020	-0.027	29.078	0.018	0.018	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.007	-0.008	22.203	0.010	0.010	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.000	-0.004	24.282	0.021	0.021	0.000	0.000	0.000	0.000
135	A	138	ILE	0	-0.019	0.001	18.432	0.052	0.052	0.000	0.000	0.000	0.000
136	A	139	THR	0	-0.001	-0.030	19.847	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	140	CYS	0	-0.034	-0.003	17.326	0.100	0.100	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.036	-0.023	18.372	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.896	-0.953	19.988	0.296	0.296	0.000	0.000	0.000	0.000
140	A	143	ALA	0	0.055	0.034	21.661	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	144	GLY	0	-0.086	-0.030	24.328	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.042	0.015	26.132	0.010	0.010	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.036	-0.016	25.047	0.006	0.006	0.000	0.000	0.000	0.000
144	A	147	TYR	0	-0.001	-0.004	20.758	0.007	0.007	0.000	0.000	0.000	0.000
145	A	148	GLN	0	0.039	0.001	25.007	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	149	ASN	0	-0.021	-0.019	27.855	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	150	ALA	0	-0.015	-0.004	26.603	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	151	ILE	0	-0.035	-0.009	24.706	0.000	0.000	0.000	0.000	0.000	0.000
149	A	152	ASN	0	-0.039	-0.011	27.933	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	153	SER	0	-0.058	-0.032	31.008	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.871	-0.934	31.287	0.240	0.240	0.000	0.000	0.000	0.000
152	A	155	ASN	0	-0.134	-0.062	32.492	0.015	0.015	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.014	-0.003	28.688	0.013	0.013	0.000	0.000	0.000	0.000
154	A	157	PHE	0	0.003	0.015	21.022	0.007	0.007	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.000	0.000	23.123	0.019	0.019	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.034	-0.018	16.538	0.027	0.027	0.000	0.000	0.000	0.000
157	A	160	LEU	0	-0.016	-0.005	16.820	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	161	MET	0	-0.050	-0.014	14.263	0.175	0.175	0.000	0.000	0.000	0.000
159	A	162	PRO	0	-0.006	-0.004	9.727	-0.115	-0.115	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.057	0.027	12.016	-0.113	-0.113	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.806	-0.889	8.313	2.121	2.121	0.000	0.000	0.000	0.000
162	A	165	THR	0	-0.044	-0.039	11.714	-0.079	-0.079	0.000	0.000	0.000	0.000
163	A	166	HIS	0	-0.003	0.003	14.153	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	167	ASP	-1	-0.763	-0.845	16.331	0.513	0.513	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.935	0.948	18.421	-0.107	-0.107	0.000	0.000	0.000	0.000
166	A	169	GLY	0	-0.005	0.020	20.297	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	170	PHE	0	-0.010	-0.009	22.170	0.042	0.042	0.000	0.000	0.000	0.000
168	A	171	ALA	0	0.022	0.016	23.255	0.024	0.024	0.000	0.000	0.000	0.000
169	A	172	MET	0	-0.067	-0.030	20.504	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	173	THR	0	0.054	0.013	17.081	0.006	0.006	0.000	0.000	0.000	0.000
171	A	174	SER	0	-0.045	-0.036	12.587	0.125	0.125	0.000	0.000	0.000	0.000
172	A	175	SER	0	-0.013	-0.016	14.423	0.166	0.166	0.000	0.000	0.000	0.000
173	A	176	ILE	0	0.008	0.013	16.795	0.081	0.081	0.000	0.000	0.000	0.000
174	A	177	THR	0	0.020	-0.020	14.381	0.117	0.117	0.000	0.000	0.000	0.000
175	A	178	THR	0	-0.003	-0.014	11.547	0.247	0.247	0.000	0.000	0.000	0.000
176	A	179	MET	0	-0.033	0.005	13.777	0.043	0.043	0.000	0.000	0.000	0.000
177	A	180	MET	0	-0.014	0.007	17.167	-0.052	-0.052	0.000	0.000	0.000	0.000
178	A	181	ALA	0	0.010	-0.002	13.363	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	182	SER	0	0.007	-0.018	14.481	0.080	0.080	0.000	0.000	0.000	0.000
180	A	183	CYS	0	-0.010	0.008	15.797	-0.082	-0.082	0.000	0.000	0.000	0.000
181	A	184	LEU	0	0.006	-0.001	17.746	-0.060	-0.060	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.019	0.016	15.221	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	186	VAL	0	-0.031	-0.006	17.308	-0.042	-0.042	0.000	0.000	0.000	0.000
184	A	187	PHE	0	0.017	-0.007	19.835	-0.059	-0.059	0.000	0.000	0.000	0.000
185	A	188	ALA	0	-0.001	0.013	21.021	-0.063	-0.063	0.000	0.000	0.000	0.000
186	A	189	PRO	0	0.041	0.043	18.561	0.045	0.045	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.805	-0.889	18.789	0.592	0.592	0.000	0.000	0.000	0.000
188	A	191	THR	0	-0.086	-0.044	19.895	-0.057	-0.057	0.000	0.000	0.000	0.000
189	A	192	ILE	0	-0.021	0.017	15.625	0.037	0.037	0.000	0.000	0.000	0.000
190	A	193	ASN	0	0.046	0.013	14.613	0.108	0.108	0.000	0.000	0.000	0.000
191	A	194	SER	0	-0.030	-0.050	9.787	0.065	0.065	0.000	0.000	0.000	0.000
192	A	195	GLN	0	-0.007	-0.004	9.597	0.551	0.551	0.000	0.000	0.000	0.000
193	A	196	THR	0	0.009	-0.031	11.130	0.077	0.077	0.000	0.000	0.000	0.000
194	A	197	PHE	0	0.039	0.007	10.534	-0.106	-0.106	0.000	0.000	0.000	0.000
195	A	198	ARG	1	0.938	0.966	4.689	-3.251	-3.185	-0.001	-0.003	-0.061	0.000
196	A	199	ASP	-1	-0.776	-0.854	8.660	0.512	0.512	0.000	0.000	0.000	0.000
197	A	200	VAL	0	-0.027	-0.014	11.403	-0.197	-0.197	0.000	0.000	0.000	0.000
198	A	201	ALA	0	-0.010	-0.004	6.956	-0.150	-0.150	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.851	-0.918	6.922	0.257	0.257	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.864	0.931	8.912	-0.564	-0.564	0.000	0.000	0.000	0.000
201	A	204	CYS	0	-0.007	0.000	11.456	-0.140	-0.140	0.000	0.000	0.000	0.000
202	A	205	GLN	0	0.017	0.008	6.671	0.315	0.315	0.000	0.000	0.000	0.000
203	A	206	ALA	0	-0.009	-0.007	9.873	-0.226	-0.226	0.000	0.000	0.000	0.000
204	A	207	ILE	0	-0.020	0.005	12.177	-0.047	-0.047	0.000	0.000	0.000	0.000
205	A	208	LEU	0	0.013	0.023	11.522	-0.066	-0.066	0.000	0.000	0.000	0.000
206	A	209	THR	0	-0.040	-0.024	10.899	-0.153	-0.153	0.000	0.000	0.000	0.000
207	A	210	SER	0	-0.127	-0.082	13.491	0.010	0.010	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.008	0.004	16.676	0.026	0.026	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.035	0.024	17.062	0.013	0.013	0.000	0.000	0.000	0.000
210	A	213	ASP	-1	-0.892	-0.941	16.948	-0.338	-0.338	0.000	0.000	0.000	0.000
211	A	214	PHE	0	-0.036	-0.028	15.744	0.035	0.035	0.000	0.000	0.000	0.000
212	A	215	SER	0	0.010	0.001	20.931	0.051	0.051	0.000	0.000	0.000	0.000
213	A	216	GLU	-1	-0.874	-0.936	23.878	-0.147	-0.147	0.000	0.000	0.000	0.000
214	A	217	GLY	0	-0.026	-0.021	24.704	0.022	0.022	0.000	0.000	0.000	0.000
215	A	218	VAL	0	-0.054	-0.021	21.897	0.026	0.026	0.000	0.000	0.000	0.000
216	A	219	PHE	0	-0.008	-0.013	24.297	0.005	0.005	0.000	0.000	0.000	0.000
217	A	220	GLY	0	-0.020	-0.009	27.652	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	221	TYR	0	-0.056	-0.058	26.749	0.018	0.018	0.000	0.000	0.000	0.000
219	A	222	ALA	0	-0.030	0.003	32.225	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	223	PRO	0	0.017	0.014	35.364	0.004	0.004	0.000	0.000	0.000	0.000
221	A	224	TRP	0	-0.008	-0.016	31.168	0.004	0.004	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.849	0.919	37.296	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.871	0.936	37.214	-0.048	-0.048	0.000	0.000	0.000	0.000
224	A	227	ILE	0	0.001	0.017	30.026	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	228	VAL	0	0.000	0.003	34.046	0.009	0.009	0.000	0.000	0.000	0.000
226	A	229	TYR	0	0.024	0.019	26.733	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	230	LEU	0	-0.007	-0.012	30.807	0.005	0.005	0.000	0.000	0.000	0.000
228	A	231	GLY	0	0.050	0.015	29.024	0.005	0.005	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.032	-0.064	29.979	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	233	GLY	0	-0.010	-0.003	29.592	0.020	0.020	0.000	0.000	0.000	0.000
231	A	234	GLY	0	0.065	0.029	27.423	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.005	-0.007	23.748	0.018	0.018	0.000	0.000	0.000	0.000
233	A	236	GLN	0	0.036	0.028	26.977	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	237	GLY	0	0.035	0.015	27.215	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	238	ALA	0	0.018	0.007	23.647	0.008	0.008	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.016	-0.005	25.015	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	240	ARG	1	0.928	0.979	28.039	-0.234	-0.234	0.000	0.000	0.000	0.000
238	A	241	GLU	-1	-0.758	-0.878	22.512	0.310	0.310	0.000	0.000	0.000	0.000
239	A	242	SER	0	-0.054	-0.039	24.888	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	243	ALA	0	-0.002	-0.006	25.990	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	244	LEU	0	0.009	0.009	27.542	-0.018	-0.018	0.000	0.000	0.000	0.000
242	A	245	LYS	1	0.845	0.932	21.949	-0.301	-0.301	0.000	0.000	0.000	0.000
243	A	246	VAL	0	0.011	0.016	26.422	-0.020	-0.020	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.016	0.009	29.024	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	248	GLU	-1	-0.897	-0.962	26.475	0.189	0.189	0.000	0.000	0.000	0.000
246	A	249	LEU	0	0.011	0.005	23.924	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	250	THR	0	-0.008	-0.006	28.576	-0.023	-0.023	0.000	0.000	0.000	0.000
248	A	251	ALA	0	0.004	0.003	31.899	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	252	GLY	0	-0.027	-0.027	33.720	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	253	LYS	1	0.816	0.917	35.386	-0.040	-0.040	0.000	0.000	0.000	0.000
251	A	254	LEU	0	0.009	0.025	32.091	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	255	ALA	0	0.008	0.007	34.594	0.011	0.011	0.000	0.000	0.000	0.000
253	A	256	ALA	0	0.014	0.001	32.081	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	257	PHE	0	-0.016	-0.014	34.197	0.005	0.005	0.000	0.000	0.000	0.000
255	A	258	TYR	0	0.006	-0.010	31.542	0.005	0.005	0.000	0.000	0.000	0.000
256	A	259	ASP	-1	-0.784	-0.886	33.227	0.132	0.132	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.065	-0.030	33.099	0.010	0.010	0.000	0.000	0.000	0.000
258	A	261	PRO	0	0.024	-0.006	32.795	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	262	THR	0	-0.012	-0.011	35.783	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	263	GLY	0	0.017	0.011	37.885	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.066	0.023	37.593	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	265	ARG	1	0.881	0.924	39.619	-0.101	-0.101	0.000	0.000	0.000	0.000
263	A	266	HIS	0	-0.081	-0.024	42.733	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.026	0.014	44.843	0.001	0.001	0.000	0.000	0.000	0.000
265	A	268	PRO	0	0.004	0.006	40.491	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.800	0.884	41.454	-0.069	-0.069	0.000	0.000	0.000	0.000
267	A	270	SER	0	-0.066	-0.032	42.465	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	271	LEU	0	-0.054	-0.020	38.755	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	272	VAL	0	-0.034	-0.022	39.487	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	273	ASP	-1	-0.816	-0.890	41.793	0.039	0.039	0.000	0.000	0.000	0.000
271	A	274	ASP	-1	-0.890	-0.955	41.826	0.021	0.021	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.879	-0.942	40.682	0.015	0.015	0.000	0.000	0.000	0.000
273	A	276	THR	0	-0.028	-0.029	37.472	0.005	0.005	0.000	0.000	0.000	0.000
274	A	277	LEU	0	-0.049	-0.013	30.480	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	278	VAL	0	0.016	-0.006	34.063	0.010	0.010	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.021	-0.011	27.276	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	280	VAL	0	0.000	-0.009	30.234	0.014	0.014	0.000	0.000	0.000	0.000
278	A	281	PHE	0	-0.031	-0.014	25.219	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	282	VAL	0	-0.045	-0.020	27.084	0.006	0.006	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.010	-0.034	26.194	0.016	0.016	0.000	0.000	0.000	0.000
281	A	284	SER	0	-0.046	-0.054	23.424	-0.024	-0.024	0.000	0.000	0.000	0.000
282	A	285	HIS	0	0.017	0.005	25.965	-0.012	-0.012	0.000	0.000	0.000	0.000
283	A	286	PRO	0	0.023	-0.002	28.567	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	287	TYR	0	0.018	0.020	31.356	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	288	THR	0	0.016	-0.007	30.770	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	289	ARG	1	0.919	0.974	28.379	-0.158	-0.158	0.000	0.000	0.000	0.000
287	A	290	GLN	0	-0.008	-0.004	31.937	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	291	TYR	0	0.033	0.015	35.454	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	292	ASP	-1	-0.753	-0.846	30.714	0.171	0.171	0.000	0.000	0.000	0.000
290	A	293	LEU	0	-0.037	-0.026	31.784	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	294	ASP	-1	-0.853	-0.922	35.061	0.084	0.084	0.000	0.000	0.000	0.000
292	A	295	LEU	0	-0.067	-0.027	35.957	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	296	LEU	0	-0.023	-0.002	32.467	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	297	ALA	0	0.025	0.001	36.294	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	298	GLU	-1	-0.860	-0.898	39.264	0.069	0.069	0.000	0.000	0.000	0.000
296	A	299	LEU	0	0.019	0.006	36.353	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	300	ARG	1	0.761	0.877	32.518	-0.052	-0.052	0.000	0.000	0.000	0.000
298	A	301	ARG	1	0.905	0.955	39.758	-0.059	-0.059	0.000	0.000	0.000	0.000
299	A	302	ASP	-1	-0.858	-0.924	42.900	0.052	0.052	0.000	0.000	0.000	0.000
300	A	303	ASN	0	-0.075	-0.028	42.107	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	304	GLN	0	0.005	-0.003	42.902	0.002	0.002	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.008	0.015	38.368	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	306	MET	0	-0.037	0.016	37.799	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	307	ARG	1	0.878	0.935	31.739	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	308	VAL	0	0.051	0.032	34.293	0.008	0.008	0.000	0.000	0.000	0.000
306	A	309	ILE	0	-0.031	-0.008	27.913	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	310	ALA	0	-0.004	0.012	29.732	0.014	0.014	0.000	0.000	0.000	0.000
308	A	311	ILE	0	0.008	0.006	22.936	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	312	ALA	0	0.013	-0.005	25.227	0.023	0.023	0.000	0.000	0.000	0.000
310	A	313	ALA	0	0.019	0.013	22.468	-0.016	-0.016	0.000	0.000	0.000	0.000
311	A	314	GLU	-1	-0.955	-0.962	23.470	0.116	0.116	0.000	0.000	0.000	0.000
312	A	315	SER	0	0.008	-0.008	26.689	0.004	0.004	0.000	0.000	0.000	0.000
313	A	316	SER	0	0.014	-0.007	29.078	0.005	0.005	0.000	0.000	0.000	0.000
314	A	317	ASP	-1	-0.844	-0.916	32.803	0.030	0.030	0.000	0.000	0.000	0.000
315	A	318	ILE	0	-0.026	-0.012	35.268	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	319	VAL	0	-0.034	-0.019	29.103	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	320	ALA	0	0.033	0.011	32.196	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	321	ALA	0	-0.039	-0.002	33.056	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	322	GLY	0	0.019	-0.003	34.427	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	323	PRO	0	-0.023	-0.004	31.588	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	324	HIS	0	-0.035	-0.025	27.792	0.010	0.010	0.000	0.000	0.000	0.000
322	A	325	ILE	0	0.018	0.022	22.355	-0.016	-0.016	0.000	0.000	0.000	0.000
323	A	326	ILE	0	-0.018	-0.009	22.765	0.023	0.023	0.000	0.000	0.000	0.000
324	A	327	LEU	0	-0.036	-0.015	19.054	-0.017	-0.017	0.000	0.000	0.000	0.000
325	A	328	PRO	0	0.018	0.009	15.357	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	329	PRO	0	0.019	0.012	17.247	0.058	0.058	0.000	0.000	0.000	0.000
327	A	330	SER	0	-0.012	-0.012	15.770	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	331	ARG	1	0.731	0.845	14.541	-0.702	-0.702	0.000	0.000	0.000	0.000
329	A	332	HIS	0	0.002	0.005	18.698	0.026	0.026	0.000	0.000	0.000	0.000
330	A	333	PHE	0	0.025	0.023	14.204	0.049	0.049	0.000	0.000	0.000	0.000
331	A	334	ILE	0	0.045	0.045	19.992	-0.060	-0.060	0.000	0.000	0.000	0.000
332	A	335	ASP	-1	-0.711	-0.853	21.225	0.319	0.319	0.000	0.000	0.000	0.000
333	A	336	VAL	0	0.024	0.004	20.372	0.005	0.005	0.000	0.000	0.000	0.000
334	A	337	GLU	-1	-0.823	-0.904	16.960	0.733	0.733	0.000	0.000	0.000	0.000
335	A	338	GLN	0	-0.058	-0.047	17.457	0.020	0.020	0.000	0.000	0.000	0.000
336	A	339	ALA	0	0.005	0.014	19.845	-0.029	-0.029	0.000	0.000	0.000	0.000
337	A	340	PHE	0	-0.032	-0.011	14.752	-0.013	-0.013	0.000	0.000	0.000	0.000
338	A	341	CYS	0	-0.003	-0.008	16.615	-0.027	-0.027	0.000	0.000	0.000	0.000
339	A	342	PHE	0	0.008	-0.001	17.485	-0.050	-0.050	0.000	0.000	0.000	0.000
340	A	343	LEU	0	0.026	0.012	18.593	-0.042	-0.042	0.000	0.000	0.000	0.000
341	A	344	MET	0	-0.050	0.004	14.647	-0.011	-0.011	0.000	0.000	0.000	0.000
342	A	345	TYR	0	0.042	0.020	17.846	-0.056	-0.056	0.000	0.000	0.000	0.000
343	A	346	ALA	0	0.033	0.027	21.154	-0.030	-0.030	0.000	0.000	0.000	0.000
344	A	347	GLN	0	-0.003	-0.008	16.997	-0.036	-0.036	0.000	0.000	0.000	0.000
345	A	348	THR	0	-0.003	-0.012	17.991	-0.039	-0.039	0.000	0.000	0.000	0.000
346	A	349	PHE	0	0.001	0.004	21.088	-0.029	-0.029	0.000	0.000	0.000	0.000
347	A	350	ALA	0	0.011	0.011	24.539	-0.019	-0.019	0.000	0.000	0.000	0.000
348	A	351	LEU	0	-0.001	-0.006	20.403	-0.011	-0.011	0.000	0.000	0.000	0.000
349	A	352	MET	0	-0.005	0.009	21.667	-0.023	-0.023	0.000	0.000	0.000	0.000
350	A	353	GLN	0	0.012	0.009	25.745	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	354	SER	0	-0.028	-0.022	27.265	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	355	LEU	0	0.016	-0.009	24.022	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	356	HIS	0	-0.047	-0.006	28.454	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	357	MET	0	-0.077	-0.021	30.827	0.003	0.003	0.000	0.000	0.000	0.000
355	A	358	GLY	0	-0.030	-0.014	32.107	0.004	0.004	0.000	0.000	0.000	0.000
356	A	359	ASN	0	-0.058	-0.024	30.875	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	360	THR	0	0.016	-0.009	28.831	-0.015	-0.015	0.000	0.000	0.000	0.000
358	A	361	PRO	0	0.018	0.005	24.638	0.015	0.015	0.000	0.000	0.000	0.000
359	A	362	ASP	-1	-0.748	-0.869	22.769	0.033	0.033	0.000	0.000	0.000	0.000
360	A	363	THR	0	-0.068	-0.055	25.189	0.019	0.019	0.000	0.000	0.000	0.000
361	A	364	PRO	0	0.004	0.054	27.766	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	376	GLY	0	0.025	0.009	36.864	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	377	VAL	0	-0.050	-0.023	35.551	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	378	ILE	0	-0.003	0.000	38.270	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	379	ILE	0	-0.005	-0.003	36.560	0.002	0.002	0.000	0.000	0.000	0.000
366	A	380	HIS	0	-0.010	-0.006	40.382	-0.009	-0.009	0.000	0.000	0.000	0.000
367	A	381	PRO	0	-0.001	0.010	42.903	0.007	0.007	0.000	0.000	0.000	0.000
368	A	382	TRP	0	0.067	0.024	43.777	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	383	GLN	0	-0.038	-0.027	45.484	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	384	ALA	0	0.001	0.013	48.303	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASN)