FMO DATABASE

FMODB ID: M92KZ

Calculation Name: 3GIO-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3GIO

Chain ID: A

ChEMBL ID:

UniProt ID: O25318

Base Structure: X-ray

Registration Date: 2025-07-08

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	288
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1372236.016817
FMO2-HF: Nuclear repulsion	1312566.281809
FMO2-HF: Total energy	-59669.735008
FMO2-MP2: Total energy	-59843.14738

3D Structure Molmil

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:34:ASN)

Summations of interaction energy for fragment #1(A:34: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.
2.108	-8.33	21.543	-5.871	-5.237	-0.005

Interaction energy analysis for fragmet #1(A:34:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.154 / q_NPA : 0.075

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].
4	A	35	SER	0	-0.046	0.034	4.293	0.488	0.924	0.000	-0.240	-0.197	0.001
5	A	36	PHE	0	0.098	-0.077	3.815	-0.723	1.299	0.001	-1.100	-0.922	0.006
6	A	36	PHE	0	-0.091	0.069	7.713	0.026	0.026	0.000	0.000	0.000	0.000
7	A	37	LEU	0	0.061	-0.109	4.990	-0.983	-1.037	-0.002	-0.009	0.064	0.000
8	A	37	LEU	0	-0.083	0.112	4.790	0.108	0.163	-0.001	-0.003	-0.051	0.000
9	A	38	GLN	0	0.062	-0.118	6.878	0.121	0.121	0.000	0.000	0.000	0.000
10	A	38	GLN	0	-0.047	0.113	8.387	0.249	0.249	0.000	0.000	0.000	0.000
11	A	39	ASP	0	0.015	-0.110	9.975	0.111	0.111	0.000	0.000	0.000	0.000
12	A	39	ASP	-1	-0.996	-0.850	12.572	-0.338	-0.338	0.000	0.000	0.000	0.000
13	A	40	VAL	0	0.099	-0.117	12.318	0.079	0.079	0.000	0.000	0.000	0.000
14	A	40	VAL	0	-0.070	0.127	11.237	0.013	0.013	0.000	0.000	0.000	0.000
15	A	41	PRO	0	-0.007	-0.100	13.025	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	42	TYR	0	0.197	0.018	16.189	0.033	0.033	0.000	0.000	0.000	0.000
17	A	42	TYR	0	-0.086	0.099	19.927	0.002	0.002	0.000	0.000	0.000	0.000
18	A	43	TRP	0	0.058	-0.076	18.576	0.007	0.007	0.000	0.000	0.000	0.000
19	A	43	TRP	0	-0.033	0.093	17.404	0.003	0.003	0.000	0.000	0.000	0.000
20	A	44	MET	0	0.004	-0.123	14.756	0.012	0.012	0.000	0.000	0.000	0.000
21	A	44	MET	0	-0.137	0.120	12.506	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	45	LEU	0	0.121	-0.119	14.825	0.085	0.085	0.000	0.000	0.000	0.000
23	A	45	LEU	0	-0.105	0.119	14.646	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	46	GLN	0	0.150	-0.093	15.812	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	46	GLN	0	-0.132	0.095	14.218	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	47	ASN	0	0.093	-0.091	17.364	0.008	0.008	0.000	0.000	0.000	0.000
27	A	47	ASN	0	-0.086	0.096	20.480	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	48	ARG	0	0.050	-0.110	20.652	0.008	0.008	0.000	0.000	0.000	0.000
29	A	48	ARG	1	0.832	1.046	19.256	-0.257	-0.257	0.000	0.000	0.000	0.000
30	A	49	SER	0	0.082	-0.062	22.913	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	49	SER	0	0.000	0.068	22.549	0.009	0.009	0.000	0.000	0.000	0.000
32	A	50	GLU	0	-0.045	-0.139	24.770	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	50	GLU	-1	-1.000	-0.839	27.366	0.116	0.116	0.000	0.000	0.000	0.000
34	A	51	TYR	0	0.077	-0.106	27.160	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	51	TYR	0	-0.089	0.118	27.489	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	52	ILE	0	0.078	-0.082	28.454	0.015	0.015	0.000	0.000	0.000	0.000
37	A	52	ILE	0	-0.025	0.109	31.889	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	53	THR	0	0.052	-0.098	29.972	0.015	0.015	0.000	0.000	0.000	0.000
39	A	53	THR	0	-0.058	0.084	31.910	0.000	0.000	0.000	0.000	0.000	0.000
40	A	54	GLN	0	0.081	-0.129	26.741	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	54	GLN	0	-0.094	0.104	25.649	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	55	GLY	0	0.000	-0.095	24.446	0.004	0.004	0.000	0.000	0.000	0.000
43	A	56	VAL	0	0.101	-0.042	19.972	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	56	VAL	0	-0.056	0.134	17.941	0.001	0.001	0.000	0.000	0.000	0.000
45	A	57	ASP	0	0.036	-0.114	18.879	0.004	0.004	0.000	0.000	0.000	0.000
46	A	57	ASP	-1	-0.945	-0.815	19.368	0.502	0.502	0.000	0.000	0.000	0.000
47	A	58	SER	0	0.044	-0.112	15.672	-0.060	-0.060	0.000	0.000	0.000	0.000
48	A	58	SER	0	-0.091	0.041	14.639	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	59	SER	0	0.071	-0.073	16.226	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	59	SER	0	-0.047	0.047	18.239	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	60	HIS	0	0.041	-0.091	14.041	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	60	HIS	0	-0.078	0.114	11.032	-0.206	-0.206	0.000	0.000	0.000	0.000
53	A	61	ILE	0	0.081	-0.152	13.878	-0.131	-0.131	0.000	0.000	0.000	0.000
54	A	61	ILE	0	-0.025	0.155	13.860	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	62	VAL	0	0.017	-0.081	15.366	0.103	0.103	0.000	0.000	0.000	0.000
56	A	62	VAL	0	-0.121	0.067	17.668	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	63	ASP	0	0.139	-0.105	18.004	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.976	-0.824	18.852	0.447	0.447	0.000	0.000	0.000	0.000
59	A	64	GLY	0	-0.055	-0.130	20.025	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	65	LYS	0	0.028	-0.017	21.253	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.873	1.084	20.845	-0.366	-0.366	0.000	0.000	0.000	0.000
62	A	66	LYS	0	0.183	-0.063	20.149	0.034	0.034	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.822	1.073	21.635	-0.179	-0.179	0.000	0.000	0.000	0.000
64	A	67	THR	0	0.096	-0.097	17.938	0.020	0.020	0.000	0.000	0.000	0.000
65	A	67	THR	0	0.028	0.115	16.424	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	68	GLU	0	0.105	-0.062	18.843	0.029	0.029	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.944	-0.835	22.943	0.206	0.206	0.000	0.000	0.000	0.000
68	A	69	GLU	0	0.100	-0.143	21.939	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.972	-0.821	22.801	0.284	0.284	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.018	-0.153	18.643	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	70	ILE	0	-0.047	0.136	16.944	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	71	GLU	0	0.120	-0.093	19.550	0.040	0.040	0.000	0.000	0.000	0.000
73	A	71	GLU	-1	-0.939	-0.840	18.693	0.249	0.249	0.000	0.000	0.000	0.000
74	A	72	LYS	0	0.035	-0.103	20.408	0.000	0.000	0.000	0.000	0.000	0.000
75	A	72	LYS	1	0.803	1.038	24.712	-0.212	-0.212	0.000	0.000	0.000	0.000
76	A	73	ILE	0	0.066	-0.090	22.202	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	73	ILE	0	-0.066	0.091	21.264	0.000	0.000	0.000	0.000	0.000	0.000
78	A	74	ALA	0	0.056	-0.135	19.311	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	74	ALA	0	-0.020	0.158	18.598	0.006	0.006	0.000	0.000	0.000	0.000
80	A	75	THR	0	0.040	-0.077	20.589	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	75	THR	0	-0.043	0.057	22.591	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	76	LYS	0	0.108	-0.094	23.458	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	76	LYS	1	0.835	1.084	25.642	-0.244	-0.244	0.000	0.000	0.000	0.000
84	A	77	ARG	0	0.006	-0.129	22.689	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	77	ARG	1	0.831	1.056	19.186	-0.521	-0.521	0.000	0.000	0.000	0.000
86	A	78	ALA	0	0.149	-0.098	23.049	0.001	0.001	0.000	0.000	0.000	0.000
87	A	78	ALA	0	-0.071	0.136	22.013	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	79	THR	0	0.005	-0.109	23.597	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	79	THR	0	-0.051	0.066	26.855	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	80	ILE	0	0.113	-0.052	26.877	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	80	ILE	0	-0.089	0.072	26.489	0.001	0.001	0.000	0.000	0.000	0.000
92	A	81	ARG	0	0.089	-0.116	24.708	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	81	ARG	1	0.803	1.090	22.322	-0.366	-0.366	0.000	0.000	0.000	0.000
94	A	82	VAL	0	0.036	-0.091	26.146	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	82	VAL	0	-0.051	0.103	27.084	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	83	ALA	0	0.136	-0.103	28.641	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	83	ALA	0	-0.069	0.130	30.893	0.000	0.000	0.000	0.000	0.000	0.000
98	A	84	GLN	0	0.032	-0.114	28.565	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	84	GLN	0	-0.056	0.095	26.290	0.016	0.016	0.000	0.000	0.000	0.000
100	A	85	ASN	0	0.067	-0.092	29.138	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	85	ASN	0	-0.080	0.100	26.195	0.009	0.009	0.000	0.000	0.000	0.000
102	A	86	ILE	0	0.074	-0.103	29.896	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	86	ILE	0	-0.057	0.114	32.769	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	87	VAL	0	0.102	-0.093	33.076	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	87	VAL	0	-0.092	0.098	32.632	0.000	0.000	0.000	0.000	0.000	0.000
106	A	88	HIS	0	0.006	-0.131	31.395	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	88	HIS	0	-0.131	0.059	29.027	0.007	0.007	0.000	0.000	0.000	0.000
108	A	89	LYS	0	0.171	-0.085	32.833	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	89	LYS	1	0.909	1.112	34.144	-0.110	-0.110	0.000	0.000	0.000	0.000
110	A	90	LEU	0	0.011	-0.136	35.096	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	90	LEU	0	-0.066	0.121	37.496	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	91	LYS	0	0.040	-0.098	36.275	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	91	LYS	1	0.849	1.046	32.131	-0.183	-0.183	0.000	0.000	0.000	0.000
114	A	92	GLU	0	0.076	-0.119	36.477	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	92	GLU	-1	-1.002	-0.824	33.638	0.134	0.134	0.000	0.000	0.000	0.000
116	A	93	ALA	0	0.103	-0.107	37.686	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	93	ALA	0	-0.108	0.099	40.268	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	94	TYR	0	0.058	-0.114	40.545	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	94	TYR	0	-0.132	0.081	40.763	0.002	0.002	0.000	0.000	0.000	0.000
120	A	95	LEU	0	0.033	-0.145	40.189	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	95	LEU	0	-0.107	0.122	37.807	0.001	0.001	0.000	0.000	0.000	0.000
122	A	96	SER	0	0.071	-0.068	41.586	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	96	SER	0	-0.028	0.077	41.948	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	97	LYS	0	0.102	-0.067	43.102	0.000	0.000	0.000	0.000	0.000	0.000
125	A	97	LYS	1	0.897	1.065	45.929	-0.061	-0.061	0.000	0.000	0.000	0.000
126	A	98	THR	0	-0.108	-0.120	46.026	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	98	THR	0	-0.038	0.068	45.719	0.000	0.000	0.000	0.000	0.000	0.000
128	A	99	ASN	0	0.105	-0.098	46.125	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	99	ASN	0	-0.044	0.131	45.085	0.002	0.002	0.000	0.000	0.000	0.000
130	A	100	ARG	0	0.030	-0.126	47.035	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	100	ARG	1	0.892	1.064	50.067	-0.061	-0.061	0.000	0.000	0.000	0.000
132	A	101	ILE	0	0.034	-0.123	47.204	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	101	ILE	0	-0.065	0.137	44.657	0.000	0.000	0.000	0.000	0.000	0.000
134	A	102	LYS	0	0.087	-0.106	48.498	0.002	0.002	0.000	0.000	0.000	0.000
135	A	102	LYS	1	0.879	1.097	52.229	-0.068	-0.068	0.000	0.000	0.000	0.000
136	A	103	GLN	0	0.108	-0.107	48.933	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	103	GLN	0	-0.043	0.157	47.209	0.001	0.001	0.000	0.000	0.000	0.000
138	A	104	LYS	0	0.122	-0.092	46.441	0.002	0.002	0.000	0.000	0.000	0.000
139	A	104	LYS	1	0.844	1.064	44.692	-0.102	-0.102	0.000	0.000	0.000	0.000
140	A	105	ILE	0	0.067	-0.116	42.913	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	105	ILE	0	-0.069	0.114	40.976	0.000	0.000	0.000	0.000	0.000	0.000
142	A	106	THR	0	0.028	-0.082	40.787	0.000	0.000	0.000	0.000	0.000	0.000
143	A	106	THR	0	-0.015	0.063	40.297	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	107	ASN	0	0.161	-0.055	36.157	0.000	0.000	0.000	0.000	0.000	0.000
145	A	107	ASN	0	-0.071	0.098	32.852	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	108	GLU	0	0.027	-0.128	36.059	0.010	0.010	0.000	0.000	0.000	0.000
147	A	108	GLU	-1	-0.905	-0.827	36.396	0.156	0.156	0.000	0.000	0.000	0.000
148	A	109	MET	0	0.058	-0.109	37.226	0.008	0.008	0.000	0.000	0.000	0.000
149	A	109	MET	0	-0.048	0.123	40.927	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	110	PHE	0	0.057	-0.074	36.812	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	110	PHE	0	-0.057	0.072	35.946	0.000	0.000	0.000	0.000	0.000	0.000
152	A	111	ILE	0	0.135	-0.103	33.587	0.001	0.001	0.000	0.000	0.000	0.000
153	A	111	ILE	0	-0.074	0.093	32.109	0.002	0.002	0.000	0.000	0.000	0.000
154	A	112	GLN	0	0.090	-0.082	34.345	0.012	0.012	0.000	0.000	0.000	0.000
155	A	112	GLN	0	-0.110	0.103	38.122	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	113	MET	0	0.116	-0.063	36.948	0.001	0.001	0.000	0.000	0.000	0.000
157	A	113	MET	0	-0.106	0.082	37.146	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	114	THR	0	0.019	-0.109	33.035	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	114	THR	0	-0.056	0.036	30.914	0.005	0.005	0.000	0.000	0.000	0.000
160	A	115	GLN	0	0.077	-0.082	34.040	0.005	0.005	0.000	0.000	0.000	0.000
161	A	115	GLN	0	-0.112	0.085	35.117	0.008	0.008	0.000	0.000	0.000	0.000
162	A	116	PRO	0	0.021	-0.065	35.396	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	117	ILE	0	0.121	0.019	35.856	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	117	ILE	0	-0.113	0.076	34.771	0.000	0.000	0.000	0.000	0.000	0.000
165	A	118	TYR	0	0.138	-0.053	33.115	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	118	TYR	0	-0.113	0.068	29.549	0.007	0.007	0.000	0.000	0.000	0.000
167	A	119	ASP	0	0.019	-0.149	33.929	0.001	0.001	0.000	0.000	0.000	0.000
168	A	119	ASP	-1	-1.008	-0.852	36.259	0.157	0.157	0.000	0.000	0.000	0.000
169	A	120	SER	0	0.022	-0.061	36.669	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	120	SER	0	-0.081	0.054	37.509	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	121	LEU	0	0.038	-0.098	34.180	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	121	LEU	0	-0.093	0.085	31.734	0.002	0.002	0.000	0.000	0.000	0.000
173	A	122	MET	0	0.107	-0.107	35.675	0.005	0.005	0.000	0.000	0.000	0.000
174	A	122	MET	0	-0.084	0.117	38.048	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	123	ASN	0	0.015	-0.074	35.019	0.002	0.002	0.000	0.000	0.000	0.000
176	A	123	ASN	0	-0.154	0.019	35.631	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	124	VAL	0	0.172	-0.085	30.874	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	124	VAL	0	-0.081	0.111	28.821	0.001	0.001	0.000	0.000	0.000	0.000
179	A	125	ASP	0	0.116	-0.105	29.699	0.006	0.006	0.000	0.000	0.000	0.000
180	A	125	ASP	-1	-0.978	-0.842	29.699	0.106	0.106	0.000	0.000	0.000	0.000
181	A	126	ARG	0	0.147	-0.105	25.702	0.010	0.010	0.000	0.000	0.000	0.000
182	A	126	ARG	1	0.756	1.044	22.431	-0.228	-0.228	0.000	0.000	0.000	0.000
183	A	127	LEU	0	0.008	-0.159	24.847	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	127	LEU	0	-0.076	0.116	24.079	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	128	GLY	0	0.004	-0.098	20.918	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	129	ILE	0	0.028	-0.049	18.278	0.026	0.026	0.000	0.000	0.000	0.000
187	A	129	ILE	0	-0.066	0.138	16.802	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	130	TYR	0	0.095	-0.075	14.385	-0.069	-0.069	0.000	0.000	0.000	0.000
189	A	130	TYR	0	-0.011	0.097	8.934	0.089	0.089	0.000	0.000	0.000	0.000
190	A	131	ILE	0	0.035	-0.121	11.844	0.067	0.067	0.000	0.000	0.000	0.000
191	A	131	ILE	0	-0.068	0.121	10.750	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	132	ASN	0	0.128	-0.072	7.865	-0.286	-0.286	0.000	0.000	0.000	0.000
193	A	132	ASN	0	-0.084	0.100	5.512	0.251	0.251	0.000	0.000	0.000	0.000
194	A	133	PRO	0	-0.017	-0.117	5.974	0.281	0.281	0.000	0.000	0.000	0.000
195	A	134	ASN	0	0.131	0.065	3.194	-0.200	-1.216	0.079	1.241	-0.305	0.001
196	A	134	ASN	0	-0.138	0.037	1.957	2.448	-9.591	21.466	-5.678	-3.749	-0.013
197	A	135	ASN	0	0.075	-0.073	4.164	0.136	0.294	0.000	-0.082	-0.077	0.000
198	A	135	ASN	0	-0.101	0.053	7.027	-0.203	-0.203	0.000	0.000	0.000	0.000
199	A	136	GLU	0	0.039	-0.098	7.421	-0.348	-0.348	0.000	0.000	0.000	0.000
200	A	136	GLU	-1	-1.006	-0.856	9.303	0.964	0.964	0.000	0.000	0.000	0.000
201	A	137	GLU	0	0.175	-0.103	9.637	-0.278	-0.278	0.000	0.000	0.000	0.000
202	A	137	GLU	-1	-0.943	-0.793	10.571	1.461	1.461	0.000	0.000	0.000	0.000
203	A	138	VAL	0	0.039	-0.132	11.628	-0.025	-0.025	0.000	0.000	0.000	0.000
204	A	138	VAL	0	-0.085	0.097	14.587	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	139	PHE	0	0.124	-0.085	14.286	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	139	PHE	0	-0.063	0.086	11.066	-0.042	-0.042	0.000	0.000	0.000	0.000
207	A	140	ALA	0	0.101	-0.088	15.770	-0.046	-0.046	0.000	0.000	0.000	0.000
208	A	140	ALA	0	-0.084	0.095	19.925	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	141	LEU	0	0.087	-0.109	19.378	0.028	0.028	0.000	0.000	0.000	0.000
210	A	141	LEU	0	-0.137	0.102	20.611	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	142	VAL	0	-0.025	-0.125	21.653	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	142	VAL	0	-0.082	0.102	24.516	0.001	0.001	0.000	0.000	0.000	0.000
213	A	143	ARG	0	0.197	-0.103	25.292	0.005	0.005	0.000	0.000	0.000	0.000
214	A	143	ARG	1	0.836	1.064	27.871	-0.112	-0.112	0.000	0.000	0.000	0.000
215	A	144	ALA	0	0.133	-0.090	28.699	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	144	ALA	0	-0.071	0.133	31.572	0.001	0.001	0.000	0.000	0.000	0.000
217	A	145	ARG	0	-0.017	-0.126	32.005	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	145	ARG	1	0.842	1.066	33.568	-0.087	-0.087	0.000	0.000	0.000	0.000
219	A	146	GLY	0	0.011	-0.107	34.951	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	147	PHE	0	-0.013	-0.006	36.755	0.007	0.007	0.000	0.000	0.000	0.000
221	A	147	PHE	0	-0.030	0.100	37.640	0.000	0.000	0.000	0.000	0.000	0.000
222	A	148	ASP	0	0.100	-0.128	38.956	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	148	ASP	-1	-0.910	-0.794	41.308	0.094	0.094	0.000	0.000	0.000	0.000
224	A	149	LYS	0	0.107	-0.082	42.021	0.005	0.005	0.000	0.000	0.000	0.000
225	A	149	LYS	1	0.835	1.052	44.328	-0.075	-0.075	0.000	0.000	0.000	0.000
226	A	150	ASP	0	0.125	-0.101	44.004	0.003	0.003	0.000	0.000	0.000	0.000
227	A	150	ASP	-1	-0.922	-0.828	46.968	0.075	0.075	0.000	0.000	0.000	0.000
228	A	151	ALA	0	0.125	-0.086	42.485	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	151	ALA	0	-0.084	0.115	41.783	0.001	0.001	0.000	0.000	0.000	0.000
230	A	152	LEU	0	0.081	-0.118	41.539	0.004	0.004	0.000	0.000	0.000	0.000
231	A	152	LEU	0	-0.112	0.095	39.799	0.000	0.000	0.000	0.000	0.000	0.000
232	A	153	SER	0	-0.010	-0.120	42.371	0.004	0.004	0.000	0.000	0.000	0.000
233	A	153	SER	0	-0.039	0.084	46.113	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	154	GLU	0	0.018	-0.149	45.813	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	154	GLU	-1	-0.991	-0.810	45.533	0.090	0.090	0.000	0.000	0.000	0.000
236	A	155	GLY	0	-0.018	-0.121	42.279	0.001	0.001	0.000	0.000	0.000	0.000
237	A	156	LEU	0	0.099	-0.032	43.278	0.004	0.004	0.000	0.000	0.000	0.000
238	A	156	LEU	0	-0.088	0.102	40.843	0.000	0.000	0.000	0.000	0.000	0.000
239	A	157	HIS	0	0.056	-0.109	44.071	0.001	0.001	0.000	0.000	0.000	0.000
240	A	157	HIS	0	-0.092	0.094	48.253	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	158	LYS	0	0.089	-0.077	45.600	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	158	LYS	1	0.854	1.071	42.837	-0.119	-0.119	0.000	0.000	0.000	0.000
243	A	159	MET	0	-0.018	-0.122	43.691	0.000	0.000	0.000	0.000	0.000	0.000
244	A	159	MET	0	-0.088	0.109	40.206	0.002	0.002	0.000	0.000	0.000	0.000
245	A	160	SER	0	-0.038	-0.051	44.915	0.001	0.001	0.000	0.000	0.000	0.000
246	A	160	SER	0	-0.041	0.024	46.888	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	161	LEU	0	0.078	-0.102	46.465	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	161	LEU	0	-0.091	0.089	43.031	0.000	0.000	0.000	0.000	0.000	0.000
249	A	162	ASP	0	0.198	-0.088	47.556	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	162	ASP	-1	-1.007	-0.856	50.233	0.080	0.080	0.000	0.000	0.000	0.000
251	A	163	ASN	0	0.083	-0.076	49.653	0.003	0.003	0.000	0.000	0.000	0.000
252	A	163	ASN	0	-0.073	0.081	53.299	0.001	0.001	0.000	0.000	0.000	0.000
253	A	164	GLN	0	0.130	-0.077	51.013	0.000	0.000	0.000	0.000	0.000	0.000
254	A	164	GLN	0	-0.088	0.087	50.686	0.001	0.001	0.000	0.000	0.000	0.000
255	A	165	ALA	0	0.084	-0.108	47.438	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	165	ALA	0	-0.054	0.121	46.353	0.001	0.001	0.000	0.000	0.000	0.000
257	A	166	VAL	0	0.069	-0.113	46.120	0.003	0.003	0.000	0.000	0.000	0.000
258	A	166	VAL	0	-0.038	0.131	46.462	0.000	0.000	0.000	0.000	0.000	0.000
259	A	167	SER	0	0.076	-0.042	46.407	0.003	0.003	0.000	0.000	0.000	0.000
260	A	167	SER	0	-0.085	0.045	50.460	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	168	ILE	0	0.103	-0.069	47.324	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	168	ILE	0	-0.128	0.047	45.837	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	169	LEU	0	-0.010	-0.135	43.226	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	169	LEU	0	-0.049	0.106	41.280	0.001	0.001	0.000	0.000	0.000	0.000
265	A	170	VAL	0	0.102	-0.097	42.574	0.005	0.005	0.000	0.000	0.000	0.000
266	A	170	VAL	0	-0.038	0.124	44.395	0.000	0.000	0.000	0.000	0.000	0.000
267	A	171	ALA	0	0.143	-0.065	43.619	0.002	0.002	0.000	0.000	0.000	0.000
268	A	171	ALA	0	-0.103	0.088	46.530	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	172	LYS	0	0.076	-0.100	42.234	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	172	LYS	1	0.844	1.057	41.361	-0.085	-0.085	0.000	0.000	0.000	0.000
271	A	173	VAL	0	0.065	-0.118	39.120	0.001	0.001	0.000	0.000	0.000	0.000
272	A	173	VAL	0	-0.063	0.119	37.969	0.001	0.001	0.000	0.000	0.000	0.000
273	A	174	GLU	0	0.064	-0.098	39.506	0.004	0.004	0.000	0.000	0.000	0.000
274	A	174	GLU	-1	-1.002	-0.871	43.564	0.076	0.076	0.000	0.000	0.000	0.000
275	A	175	GLU	0	0.076	-0.108	41.466	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	175	GLU	-1	-1.031	-0.866	41.625	0.078	0.078	0.000	0.000	0.000	0.000
277	A	176	ILE	0	0.085	-0.080	37.330	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	176	ILE	0	-0.117	0.061	35.354	0.003	0.003	0.000	0.000	0.000	0.000
279	A	177	PHE	0	0.103	-0.070	37.042	0.001	0.001	0.000	0.000	0.000	0.000
280	A	177	PHE	0	-0.125	0.074	34.889	0.001	0.001	0.000	0.000	0.000	0.000
281	A	178	LYS	0	0.093	-0.057	38.089	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	178	LYS	1	0.862	1.043	42.108	-0.068	-0.068	0.000	0.000	0.000	0.000
283	A	179	ASP	0	0.124	-0.125	38.641	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	179	ASP	-1	-1.000	-0.828	37.929	0.079	0.079	0.000	0.000	0.000	0.000
285	A	180	SER	0	-0.066	-0.086	35.353	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	180	SER	0	-0.168	-0.009	34.537	0.004	0.004	0.000	0.000	0.000	0.000
287	A	181	VAL	0	-0.129	-0.159	36.214	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	181	VAL	0	0.035	0.045	38.684	-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:34:ASN)