FMO DATABASE

FMODB ID: N9R4Q

Calculation Name: 1GYD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GYD

Chain ID: B

ChEMBL ID:

UniProt ID: P95470

Base Structure: X-ray

Registration Date: 2023-09-20

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	314
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5066695.381757
FMO2-HF: Nuclear repulsion	4942068.316484
FMO2-HF: Total energy	-124627.065272
FMO2-MP2: Total energy	-124996.319859

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(B:33:GLN)

Summations of interaction energy for fragment #1(B:33:GLN)

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.
-36.777	-23.763	15.309	-10.936	-17.389	-0.001

Interaction energy analysis for fragmet #1(B:33:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.023

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	B	35	ASP	-1	-0.930	-0.955	3.712	-0.905	0.652	0.000	-0.606	-0.951	0.000
4	B	36	VAL	0	-0.017	-0.008	5.697	0.190	0.190	0.000	0.000	0.000	0.000
5	B	37	HIS	0	0.015	0.011	8.466	0.298	0.298	0.000	0.000	0.000	0.000
6	B	38	ASP	-1	-0.770	-0.812	11.424	0.407	0.407	0.000	0.000	0.000	0.000
7	B	39	PRO	0	-0.034	0.007	10.393	-0.091	-0.091	0.000	0.000	0.000	0.000
8	B	40	VAL	0	0.047	0.048	12.713	0.046	0.046	0.000	0.000	0.000	0.000
9	B	41	MET	0	-0.052	-0.047	11.158	-0.002	-0.002	0.000	0.000	0.000	0.000
10	B	42	THR	0	0.012	0.003	16.061	-0.042	-0.042	0.000	0.000	0.000	0.000
11	B	43	ARG	1	0.878	0.942	18.134	-0.350	-0.350	0.000	0.000	0.000	0.000
12	B	44	GLU	-1	-0.785	-0.853	20.414	0.189	0.189	0.000	0.000	0.000	0.000
13	B	45	GLY	0	-0.013	-0.010	22.325	-0.005	-0.005	0.000	0.000	0.000	0.000
14	B	46	ASP	-1	-0.893	-0.948	21.364	0.253	0.253	0.000	0.000	0.000	0.000
15	B	47	THR	0	-0.124	-0.063	17.375	0.029	0.029	0.000	0.000	0.000	0.000
16	B	48	TRP	0	-0.003	-0.003	14.351	0.022	0.022	0.000	0.000	0.000	0.000
17	B	49	TYR	0	0.002	-0.014	15.332	-0.025	-0.025	0.000	0.000	0.000	0.000
18	B	50	LEU	0	-0.001	0.006	8.976	0.049	0.049	0.000	0.000	0.000	0.000
19	B	51	PHE	0	0.015	-0.002	13.635	-0.098	-0.098	0.000	0.000	0.000	0.000
20	B	52	SER	0	-0.004	-0.021	11.327	0.107	0.107	0.000	0.000	0.000	0.000
21	B	53	THR	0	-0.023	-0.077	13.432	-0.075	-0.075	0.000	0.000	0.000	0.000
22	B	54	GLY	0	0.014	0.027	13.770	-0.027	-0.027	0.000	0.000	0.000	0.000
23	B	55	PRO	0	-0.035	-0.026	15.995	0.021	0.021	0.000	0.000	0.000	0.000
24	B	56	GLY	0	-0.017	0.000	18.693	0.000	0.000	0.000	0.000	0.000	0.000
25	B	57	ILE	0	0.017	0.021	17.342	0.017	0.017	0.000	0.000	0.000	0.000
26	B	58	THR	0	0.013	0.008	12.507	-0.011	-0.011	0.000	0.000	0.000	0.000
27	B	59	ILE	0	0.029	0.020	14.758	0.063	0.063	0.000	0.000	0.000	0.000
28	B	60	TYR	0	-0.021	-0.015	9.151	-0.030	-0.030	0.000	0.000	0.000	0.000
29	B	61	SER	0	-0.011	-0.012	12.476	0.042	0.042	0.000	0.000	0.000	0.000
30	B	62	SER	0	0.032	0.001	10.796	0.018	0.018	0.000	0.000	0.000	0.000
31	B	63	LYS	1	0.982	0.982	12.862	-0.244	-0.244	0.000	0.000	0.000	0.000
32	B	64	ASP	-1	-0.787	-0.894	11.543	0.540	0.540	0.000	0.000	0.000	0.000
33	B	65	ARG	1	0.919	0.989	11.536	-0.721	-0.721	0.000	0.000	0.000	0.000
34	B	66	VAL	0	-0.017	0.035	6.762	0.308	0.308	0.000	0.000	0.000	0.000
35	B	67	ASN	0	-0.049	-0.046	6.459	0.014	0.014	0.000	0.000	0.000	0.000
36	B	68	TRP	0	0.027	0.021	6.451	-0.166	-0.166	0.000	0.000	0.000	0.000
37	B	69	ARG	1	0.933	0.972	8.324	-0.168	-0.168	0.000	0.000	0.000	0.000
38	B	70	TYR	0	0.014	-0.005	8.640	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	71	SER	0	-0.067	-0.031	12.848	0.005	0.005	0.000	0.000	0.000	0.000
40	B	72	ASP	-1	-0.751	-0.850	16.211	0.090	0.090	0.000	0.000	0.000	0.000
41	B	73	ARG	1	0.850	0.941	17.080	-0.029	-0.029	0.000	0.000	0.000	0.000
42	B	74	ALA	0	0.019	0.021	19.274	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	75	PHE	0	-0.030	0.004	21.977	-0.011	-0.011	0.000	0.000	0.000	0.000
44	B	76	ALA	0	0.028	0.006	22.677	-0.008	-0.008	0.000	0.000	0.000	0.000
45	B	77	THR	0	-0.030	-0.021	23.800	-0.010	-0.010	0.000	0.000	0.000	0.000
46	B	78	GLU	-1	-0.880	-0.958	24.378	0.039	0.039	0.000	0.000	0.000	0.000
47	B	79	PRO	0	0.020	0.022	25.692	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	80	THR	0	0.002	-0.009	28.835	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	81	TRP	0	-0.012	-0.012	28.698	-0.010	-0.010	0.000	0.000	0.000	0.000
50	B	82	ALA	0	0.023	0.015	28.194	0.000	0.000	0.000	0.000	0.000	0.000
51	B	83	LYS	1	0.981	0.980	29.258	-0.023	-0.023	0.000	0.000	0.000	0.000
52	B	84	ARG	1	0.887	0.949	32.053	-0.074	-0.074	0.000	0.000	0.000	0.000
53	B	85	VAL	0	0.001	0.027	30.838	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	86	SER	0	-0.024	-0.021	27.981	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	87	PRO	0	0.035	0.010	30.485	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	88	SER	0	-0.054	-0.033	28.409	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	89	PHE	0	-0.063	-0.010	23.829	-0.009	-0.009	0.000	0.000	0.000	0.000
58	B	90	ASP	-1	-0.852	-0.944	22.366	0.024	0.024	0.000	0.000	0.000	0.000
59	B	91	GLY	0	0.008	0.006	23.298	-0.016	-0.016	0.000	0.000	0.000	0.000
60	B	92	HIS	0	-0.090	-0.046	16.629	0.021	0.021	0.000	0.000	0.000	0.000
61	B	93	LEU	0	-0.023	0.001	20.109	0.009	0.009	0.000	0.000	0.000	0.000
62	B	94	TRP	0	0.008	-0.022	18.541	0.012	0.012	0.000	0.000	0.000	0.000
63	B	95	ALA	0	-0.010	0.010	17.753	-0.013	-0.013	0.000	0.000	0.000	0.000
64	B	96	PRO	0	-0.004	-0.007	16.556	-0.026	-0.026	0.000	0.000	0.000	0.000
65	B	97	ASP	-1	-0.802	-0.911	18.938	0.444	0.444	0.000	0.000	0.000	0.000
66	B	98	ILE	0	-0.080	-0.024	18.765	-0.042	-0.042	0.000	0.000	0.000	0.000
67	B	99	TYR	0	0.053	0.022	21.533	0.023	0.023	0.000	0.000	0.000	0.000
68	B	100	GLN	0	-0.044	-0.013	23.549	-0.038	-0.038	0.000	0.000	0.000	0.000
69	B	101	HIS	0	0.029	0.012	26.951	0.005	0.005	0.000	0.000	0.000	0.000
70	B	102	LYS	1	0.943	0.962	30.717	-0.146	-0.146	0.000	0.000	0.000	0.000
71	B	103	GLY	0	0.007	0.003	31.211	-0.009	-0.009	0.000	0.000	0.000	0.000
72	B	104	LEU	0	-0.047	0.000	29.896	-0.004	-0.004	0.000	0.000	0.000	0.000
73	B	105	PHE	0	0.017	-0.007	23.242	0.018	0.018	0.000	0.000	0.000	0.000
74	B	106	TYR	0	-0.013	-0.012	26.396	-0.016	-0.016	0.000	0.000	0.000	0.000
75	B	107	LEU	0	0.000	0.001	19.948	0.023	0.023	0.000	0.000	0.000	0.000
76	B	108	TYR	0	-0.012	-0.033	23.533	-0.024	-0.024	0.000	0.000	0.000	0.000
77	B	109	TYR	0	-0.027	-0.040	22.066	0.018	0.018	0.000	0.000	0.000	0.000
78	B	110	SER	0	0.038	0.011	22.138	-0.014	-0.014	0.000	0.000	0.000	0.000
79	B	111	VAL	0	-0.048	-0.004	23.271	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	112	SER	0	0.051	0.005	24.658	0.003	0.003	0.000	0.000	0.000	0.000
81	B	113	ALA	0	0.003	-0.001	26.191	-0.016	-0.016	0.000	0.000	0.000	0.000
82	B	114	PHE	0	0.016	0.009	22.855	0.007	0.007	0.000	0.000	0.000	0.000
83	B	115	GLY	0	-0.020	-0.010	25.478	-0.012	-0.012	0.000	0.000	0.000	0.000
84	B	116	LYS	1	0.920	0.961	27.734	-0.053	-0.053	0.000	0.000	0.000	0.000
85	B	117	ASN	0	0.041	0.022	28.653	0.003	0.003	0.000	0.000	0.000	0.000
86	B	118	THR	0	-0.051	-0.007	30.542	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	119	SER	0	-0.003	-0.001	27.841	-0.006	-0.006	0.000	0.000	0.000	0.000
88	B	120	ALA	0	0.008	0.005	28.450	-0.005	-0.005	0.000	0.000	0.000	0.000
89	B	121	ILE	0	0.020	0.033	25.891	0.005	0.005	0.000	0.000	0.000	0.000
90	B	122	GLY	0	0.000	0.005	26.877	-0.012	-0.012	0.000	0.000	0.000	0.000
91	B	123	VAL	0	-0.003	-0.001	26.839	0.017	0.017	0.000	0.000	0.000	0.000
92	B	124	THR	0	0.003	0.001	25.309	-0.016	-0.016	0.000	0.000	0.000	0.000
93	B	125	VAL	0	0.007	0.001	26.667	0.015	0.015	0.000	0.000	0.000	0.000
94	B	126	ASN	0	0.079	0.033	24.868	-0.019	-0.019	0.000	0.000	0.000	0.000
95	B	127	LYS	1	0.956	0.976	27.902	-0.099	-0.099	0.000	0.000	0.000	0.000
96	B	128	THR	0	-0.078	-0.057	25.778	0.002	0.002	0.000	0.000	0.000	0.000
97	B	129	LEU	0	-0.017	-0.011	20.020	0.000	0.000	0.000	0.000	0.000	0.000
98	B	130	ASN	0	-0.011	0.004	20.957	0.000	0.000	0.000	0.000	0.000	0.000
99	B	131	PRO	0	0.066	0.020	19.575	-0.013	-0.013	0.000	0.000	0.000	0.000
100	B	132	ALA	0	-0.049	-0.017	22.788	-0.014	-0.014	0.000	0.000	0.000	0.000
101	B	133	SER	0	-0.044	-0.015	25.000	-0.011	-0.011	0.000	0.000	0.000	0.000
102	B	134	PRO	0	0.023	-0.005	27.442	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	135	ASP	-1	-0.959	-0.974	30.171	0.105	0.105	0.000	0.000	0.000	0.000
104	B	136	TYR	0	-0.134	-0.095	21.855	0.012	0.012	0.000	0.000	0.000	0.000
105	B	137	ARG	1	0.877	0.936	27.441	-0.096	-0.096	0.000	0.000	0.000	0.000
106	B	138	TRP	0	0.007	0.016	21.753	0.010	0.010	0.000	0.000	0.000	0.000
107	B	139	GLU	-1	-0.933	-0.973	27.531	0.079	0.079	0.000	0.000	0.000	0.000
108	B	140	ASP	-1	-0.831	-0.915	29.563	0.124	0.124	0.000	0.000	0.000	0.000
109	B	141	LYS	1	0.942	0.977	30.666	-0.119	-0.119	0.000	0.000	0.000	0.000
110	B	142	GLY	0	-0.027	0.015	31.494	-0.005	-0.005	0.000	0.000	0.000	0.000
111	B	143	ILE	0	-0.044	-0.022	31.276	0.008	0.008	0.000	0.000	0.000	0.000
112	B	144	VAL	0	-0.010	0.005	29.848	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	145	ILE	0	-0.010	-0.023	30.990	-0.007	-0.007	0.000	0.000	0.000	0.000
114	B	146	GLU	-1	-0.889	-0.954	31.453	0.093	0.093	0.000	0.000	0.000	0.000
115	B	147	SER	0	-0.084	-0.044	31.653	0.003	0.003	0.000	0.000	0.000	0.000
116	B	148	VAL	0	-0.023	-0.025	33.743	-0.005	-0.005	0.000	0.000	0.000	0.000
117	B	149	PRO	0	0.031	0.012	34.800	0.001	0.001	0.000	0.000	0.000	0.000
118	B	150	GLN	0	-0.036	-0.034	36.933	-0.005	-0.005	0.000	0.000	0.000	0.000
119	B	151	ARG	1	0.808	0.923	37.512	-0.091	-0.091	0.000	0.000	0.000	0.000
120	B	152	ASP	-1	-0.775	-0.873	35.692	0.102	0.102	0.000	0.000	0.000	0.000
121	B	153	LEU	0	-0.008	-0.010	35.773	0.000	0.000	0.000	0.000	0.000	0.000
122	B	154	TRP	0	0.018	-0.014	31.839	0.012	0.012	0.000	0.000	0.000	0.000
123	B	155	ASN	0	0.109	0.068	26.917	-0.020	-0.020	0.000	0.000	0.000	0.000
124	B	156	ALA	0	-0.025	-0.010	28.468	0.017	0.017	0.000	0.000	0.000	0.000
125	B	157	ILE	0	-0.029	-0.032	22.901	-0.014	-0.014	0.000	0.000	0.000	0.000
126	B	158	ASP	-1	-0.828	-0.933	21.460	0.306	0.306	0.000	0.000	0.000	0.000
127	B	159	PRO	0	0.006	-0.007	22.592	0.003	0.003	0.000	0.000	0.000	0.000
128	B	160	ALA	0	0.021	0.024	22.446	0.032	0.032	0.000	0.000	0.000	0.000
129	B	161	ILE	0	-0.065	-0.018	24.095	-0.032	-0.032	0.000	0.000	0.000	0.000
130	B	162	ILE	0	-0.026	-0.007	25.943	0.021	0.021	0.000	0.000	0.000	0.000
131	B	163	ALA	0	0.007	0.011	28.497	-0.021	-0.021	0.000	0.000	0.000	0.000
132	B	164	ASP	-1	-0.760	-0.897	31.538	0.180	0.180	0.000	0.000	0.000	0.000
133	B	165	ASP	-1	-0.840	-0.910	34.264	0.193	0.193	0.000	0.000	0.000	0.000
134	B	166	HIS	0	-0.080	-0.032	36.835	-0.010	-0.010	0.000	0.000	0.000	0.000
135	B	167	GLY	0	-0.021	-0.008	37.234	-0.008	-0.008	0.000	0.000	0.000	0.000
136	B	168	GLN	0	-0.055	-0.026	36.876	-0.012	-0.012	0.000	0.000	0.000	0.000
137	B	169	VAL	0	0.003	0.000	30.907	0.011	0.011	0.000	0.000	0.000	0.000
138	B	170	TRP	0	-0.035	-0.024	31.591	-0.013	-0.013	0.000	0.000	0.000	0.000
139	B	171	MET	0	0.022	0.031	27.638	0.012	0.012	0.000	0.000	0.000	0.000
140	B	172	SER	0	-0.084	-0.039	26.252	-0.008	-0.008	0.000	0.000	0.000	0.000
141	B	173	PHE	0	0.001	-0.016	25.889	0.008	0.008	0.000	0.000	0.000	0.000
142	B	174	GLY	0	0.026	0.008	25.904	-0.010	-0.010	0.000	0.000	0.000	0.000
143	B	175	SER	0	0.015	-0.036	23.476	0.017	0.017	0.000	0.000	0.000	0.000
144	B	176	PHE	0	-0.043	-0.015	23.561	-0.029	-0.029	0.000	0.000	0.000	0.000
145	B	177	TRP	0	-0.052	-0.024	28.181	0.004	0.004	0.000	0.000	0.000	0.000
146	B	178	GLY	0	-0.050	-0.021	31.963	0.001	0.001	0.000	0.000	0.000	0.000
147	B	179	GLY	0	-0.080	-0.032	29.559	0.001	0.001	0.000	0.000	0.000	0.000
148	B	180	LEU	0	-0.025	-0.010	25.484	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	181	LYS	1	0.880	0.942	29.473	-0.161	-0.161	0.000	0.000	0.000	0.000
150	B	182	LEU	0	0.028	0.013	30.228	0.016	0.016	0.000	0.000	0.000	0.000
151	B	183	PHE	0	0.001	0.004	31.459	-0.014	-0.014	0.000	0.000	0.000	0.000
152	B	184	LYS	1	0.952	0.999	33.612	-0.119	-0.119	0.000	0.000	0.000	0.000
153	B	185	LEU	0	-0.007	0.002	30.501	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	186	ASN	0	0.020	-0.009	35.158	0.003	0.003	0.000	0.000	0.000	0.000
155	B	187	ASP	-1	-0.886	-0.947	36.410	0.126	0.126	0.000	0.000	0.000	0.000
156	B	188	ASP	-1	-0.954	-0.979	35.964	0.122	0.122	0.000	0.000	0.000	0.000
157	B	189	LEU	0	-0.014	-0.004	30.704	0.007	0.007	0.000	0.000	0.000	0.000
158	B	190	THR	0	-0.037	-0.016	31.730	0.007	0.007	0.000	0.000	0.000	0.000
159	B	191	ARG	1	0.886	0.919	33.601	-0.115	-0.115	0.000	0.000	0.000	0.000
160	B	192	PRO	0	-0.007	0.012	35.439	0.005	0.005	0.000	0.000	0.000	0.000
161	B	193	ALA	0	-0.038	-0.019	36.890	-0.007	-0.007	0.000	0.000	0.000	0.000
162	B	194	GLU	-1	-0.884	-0.922	39.646	0.094	0.094	0.000	0.000	0.000	0.000
163	B	195	PRO	0	-0.029	-0.048	43.057	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	196	GLN	0	-0.045	-0.010	39.306	0.009	0.009	0.000	0.000	0.000	0.000
165	B	197	GLU	-1	-0.858	-0.914	39.122	0.129	0.129	0.000	0.000	0.000	0.000
166	B	198	TRP	0	-0.043	-0.039	34.093	0.013	0.013	0.000	0.000	0.000	0.000
167	B	199	HIS	0	-0.035	-0.033	35.393	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	200	SER	0	-0.072	-0.041	34.004	0.007	0.007	0.000	0.000	0.000	0.000
169	B	201	ILE	0	0.005	0.014	28.400	-0.004	-0.004	0.000	0.000	0.000	0.000
170	B	202	ALA	0	0.029	0.013	28.221	0.009	0.009	0.000	0.000	0.000	0.000
171	B	203	LYS	1	0.913	0.969	30.294	-0.146	-0.146	0.000	0.000	0.000	0.000
172	B	204	LEU	0	-0.008	0.006	26.959	0.002	0.002	0.000	0.000	0.000	0.000
173	B	205	GLU	-1	-0.915	-0.955	31.538	0.100	0.100	0.000	0.000	0.000	0.000
174	B	206	ARG	1	0.860	0.924	33.636	-0.098	-0.098	0.000	0.000	0.000	0.000
175	B	207	SER	0	0.011	0.026	36.220	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	208	VAL	0	0.037	-0.015	39.263	0.001	0.001	0.000	0.000	0.000	0.000
177	B	209	LEU	0	-0.020	-0.002	41.222	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	210	MET	0	-0.099	-0.026	35.085	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	211	ASP	-1	-0.790	-0.904	38.281	0.055	0.055	0.000	0.000	0.000	0.000
180	B	212	ASP	-1	-0.866	-0.939	37.352	0.077	0.077	0.000	0.000	0.000	0.000
181	B	213	SER	0	-0.018	-0.019	35.675	0.008	0.008	0.000	0.000	0.000	0.000
182	B	214	GLN	0	-0.073	-0.016	33.402	0.004	0.004	0.000	0.000	0.000	0.000
183	B	215	ALA	0	0.082	0.042	28.712	0.005	0.005	0.000	0.000	0.000	0.000
184	B	216	GLY	0	0.044	0.008	30.834	0.009	0.009	0.000	0.000	0.000	0.000
185	B	217	SER	0	-0.048	-0.037	29.798	0.000	0.000	0.000	0.000	0.000	0.000
186	B	218	ALA	0	0.018	0.023	29.391	0.007	0.007	0.000	0.000	0.000	0.000
187	B	219	GLN	0	-0.026	-0.013	24.213	0.026	0.026	0.000	0.000	0.000	0.000
188	B	220	ILE	0	0.014	-0.010	24.019	0.023	0.023	0.000	0.000	0.000	0.000
189	B	221	GLU	-1	-0.836	-0.870	19.985	0.297	0.297	0.000	0.000	0.000	0.000
190	B	222	ALA	0	0.023	0.028	19.547	0.032	0.032	0.000	0.000	0.000	0.000
191	B	223	PRO	0	-0.047	0.006	21.057	0.038	0.038	0.000	0.000	0.000	0.000
192	B	224	PHE	0	0.082	0.033	20.367	0.024	0.024	0.000	0.000	0.000	0.000
193	B	225	ILE	0	-0.009	-0.004	22.378	-0.004	-0.004	0.000	0.000	0.000	0.000
194	B	226	LEU	0	-0.005	0.009	21.473	0.004	0.004	0.000	0.000	0.000	0.000
195	B	227	ARG	1	0.791	0.880	24.632	-0.239	-0.239	0.000	0.000	0.000	0.000
196	B	228	LYS	1	0.877	0.930	24.957	-0.346	-0.346	0.000	0.000	0.000	0.000
197	B	229	GLY	0	0.003	0.005	27.780	-0.010	-0.010	0.000	0.000	0.000	0.000
198	B	230	ASP	-1	-0.900	-0.956	31.179	0.184	0.184	0.000	0.000	0.000	0.000
199	B	231	TYR	0	-0.056	-0.043	30.164	-0.019	-0.019	0.000	0.000	0.000	0.000
200	B	232	TYR	0	0.038	0.033	28.809	0.016	0.016	0.000	0.000	0.000	0.000
201	B	233	TYR	0	-0.075	-0.087	24.614	-0.016	-0.016	0.000	0.000	0.000	0.000
202	B	234	LEU	0	0.016	0.013	25.005	0.015	0.015	0.000	0.000	0.000	0.000
203	B	235	PHE	0	-0.020	-0.024	19.965	0.005	0.005	0.000	0.000	0.000	0.000
204	B	236	ALA	0	0.050	0.022	21.759	-0.025	-0.025	0.000	0.000	0.000	0.000
205	B	237	SER	0	0.026	0.015	18.080	0.076	0.076	0.000	0.000	0.000	0.000
206	B	238	TRP	0	0.010	0.005	19.993	-0.055	-0.055	0.000	0.000	0.000	0.000
207	B	239	GLY	0	-0.008	0.003	20.178	0.038	0.038	0.000	0.000	0.000	0.000
208	B	240	LEU	0	-0.041	-0.031	20.616	0.003	0.003	0.000	0.000	0.000	0.000
209	B	241	CYS	0	0.027	0.000	15.682	-0.044	-0.044	0.000	0.000	0.000	0.000
210	B	243	ARG	1	1.001	0.991	16.668	-0.126	-0.126	0.000	0.000	0.000	0.000
211	B	244	LYS	1	0.897	0.960	13.930	0.254	0.254	0.000	0.000	0.000	0.000
212	B	245	GLY	0	0.031	0.025	15.424	-0.040	-0.040	0.000	0.000	0.000	0.000
213	B	246	ASP	-1	-0.916	-0.951	16.945	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	247	SER	0	-0.101	-0.048	15.753	0.031	0.031	0.000	0.000	0.000	0.000
215	B	248	THR	0	0.017	0.007	17.537	0.022	0.022	0.000	0.000	0.000	0.000
216	B	249	TYR	0	-0.113	-0.063	14.704	0.037	0.037	0.000	0.000	0.000	0.000
217	B	250	HIS	0	-0.041	-0.035	16.103	0.053	0.053	0.000	0.000	0.000	0.000
218	B	251	LEU	0	0.021	0.033	14.895	-0.018	-0.018	0.000	0.000	0.000	0.000
219	B	252	VAL	0	-0.006	0.000	18.460	-0.023	-0.023	0.000	0.000	0.000	0.000
220	B	253	VAL	0	-0.009	-0.012	21.896	0.024	0.024	0.000	0.000	0.000	0.000
221	B	254	GLY	0	0.041	0.009	23.891	-0.032	-0.032	0.000	0.000	0.000	0.000
222	B	255	ARG	1	0.823	0.911	27.020	-0.217	-0.217	0.000	0.000	0.000	0.000
223	B	256	SER	0	0.004	-0.004	29.602	-0.022	-0.022	0.000	0.000	0.000	0.000
224	B	257	LYS	1	0.913	0.967	32.545	-0.178	-0.178	0.000	0.000	0.000	0.000
225	B	258	GLN	0	0.050	0.030	35.222	0.004	0.004	0.000	0.000	0.000	0.000
226	B	259	VAL	0	0.073	0.046	30.895	0.007	0.007	0.000	0.000	0.000	0.000
227	B	260	THR	0	-0.001	0.013	32.544	0.013	0.013	0.000	0.000	0.000	0.000
228	B	261	GLY	0	-0.029	0.038	33.880	-0.004	-0.004	0.000	0.000	0.000	0.000
229	B	262	PRO	0	-0.020	-0.023	34.796	-0.008	-0.008	0.000	0.000	0.000	0.000
230	B	263	TYR	0	0.005	-0.043	29.214	0.009	0.009	0.000	0.000	0.000	0.000
231	B	264	LEU	0	-0.011	0.006	31.735	-0.004	-0.004	0.000	0.000	0.000	0.000
232	B	265	ASP	-1	-0.721	-0.854	28.375	0.229	0.229	0.000	0.000	0.000	0.000
233	B	266	LYS	1	0.946	0.949	24.725	-0.326	-0.326	0.000	0.000	0.000	0.000
234	B	267	THR	0	-0.126	-0.062	30.409	-0.015	-0.015	0.000	0.000	0.000	0.000
235	B	268	GLY	0	0.015	0.008	33.008	-0.013	-0.013	0.000	0.000	0.000	0.000
236	B	269	ARG	1	0.901	0.962	32.003	-0.168	-0.168	0.000	0.000	0.000	0.000
237	B	270	ASP	-1	-0.821	-0.933	32.366	0.188	0.188	0.000	0.000	0.000	0.000
238	B	271	MET	0	0.024	0.023	25.481	-0.003	-0.003	0.000	0.000	0.000	0.000
239	B	272	ASN	0	-0.060	-0.046	30.946	0.004	0.004	0.000	0.000	0.000	0.000
240	B	273	GLN	0	-0.097	-0.045	33.588	-0.015	-0.015	0.000	0.000	0.000	0.000
241	B	274	GLY	0	0.046	0.025	30.447	-0.007	-0.007	0.000	0.000	0.000	0.000
242	B	275	GLY	0	-0.073	-0.023	30.168	0.001	0.001	0.000	0.000	0.000	0.000
243	B	276	GLY	0	0.027	-0.010	26.423	0.011	0.011	0.000	0.000	0.000	0.000
244	B	277	SER	0	-0.049	-0.005	25.611	-0.015	-0.015	0.000	0.000	0.000	0.000
245	B	278	LEU	0	-0.002	-0.001	19.290	0.023	0.023	0.000	0.000	0.000	0.000
246	B	279	LEU	0	-0.034	0.002	17.546	-0.023	-0.023	0.000	0.000	0.000	0.000
247	B	280	ILE	0	0.031	0.002	12.492	0.017	0.017	0.000	0.000	0.000	0.000
248	B	281	LYS	1	0.966	0.981	15.934	-0.341	-0.341	0.000	0.000	0.000	0.000
249	B	282	GLY	0	0.051	0.037	12.946	0.072	0.072	0.000	0.000	0.000	0.000
250	B	283	ASN	0	0.011	-0.004	10.987	-0.219	-0.219	0.000	0.000	0.000	0.000
251	B	284	LYS	1	0.933	0.946	13.127	0.175	0.175	0.000	0.000	0.000	0.000
252	B	285	ARG	1	0.869	0.936	8.098	0.174	0.174	0.000	0.000	0.000	0.000
253	B	286	TRP	0	0.003	0.004	2.907	-0.492	0.567	0.074	-0.421	-0.713	0.003
254	B	287	VAL	0	0.005	0.012	9.576	0.019	0.019	0.000	0.000	0.000	0.000
255	B	288	GLY	0	0.026	0.018	12.805	-0.018	-0.018	0.000	0.000	0.000	0.000
256	B	289	LEU	0	-0.052	-0.048	10.785	0.195	0.195	0.000	0.000	0.000	0.000
257	B	290	GLY	0	-0.018	-0.015	12.300	-0.180	-0.180	0.000	0.000	0.000	0.000
258	B	291	HIS	0	0.060	0.028	13.380	0.134	0.134	0.000	0.000	0.000	0.000
259	B	292	ASN	0	-0.030	-0.023	14.630	0.026	0.026	0.000	0.000	0.000	0.000
260	B	293	SER	0	0.060	0.023	15.151	-0.089	-0.089	0.000	0.000	0.000	0.000
261	B	294	ALA	0	-0.034	-0.031	16.252	0.103	0.103	0.000	0.000	0.000	0.000
262	B	295	TYR	0	0.037	0.025	16.220	-0.055	-0.055	0.000	0.000	0.000	0.000
263	B	296	THR	0	-0.005	-0.019	19.605	0.026	0.026	0.000	0.000	0.000	0.000
264	B	297	TRP	0	-0.055	-0.041	15.089	-0.015	-0.015	0.000	0.000	0.000	0.000
265	B	298	ASP	-1	-0.887	-0.943	21.457	0.378	0.378	0.000	0.000	0.000	0.000
266	B	299	GLY	0	-0.004	-0.003	23.762	-0.008	-0.008	0.000	0.000	0.000	0.000
267	B	300	LYS	1	0.909	0.957	18.819	-0.489	-0.489	0.000	0.000	0.000	0.000
268	B	301	ASP	-1	-0.733	-0.823	19.948	0.434	0.434	0.000	0.000	0.000	0.000
269	B	302	TYR	0	-0.027	-0.016	14.482	0.029	0.029	0.000	0.000	0.000	0.000
270	B	303	LEU	0	0.014	0.012	13.774	-0.095	-0.095	0.000	0.000	0.000	0.000
271	B	304	VAL	0	-0.024	-0.003	11.366	0.304	0.304	0.000	0.000	0.000	0.000
272	B	305	LEU	0	0.044	0.017	9.134	-0.230	-0.230	0.000	0.000	0.000	0.000
273	B	306	HIS	0	0.016	0.018	8.332	0.566	0.566	0.000	0.000	0.000	0.000
274	B	307	ALA	0	0.016	-0.009	6.913	-0.471	-0.471	0.000	0.000	0.000	0.000
275	B	308	TYR	0	-0.065	-0.061	7.114	0.558	0.558	0.000	0.000	0.000	0.000
276	B	309	GLU	-1	-0.860	-0.922	3.475	-7.643	-6.472	0.052	-0.568	-0.656	-0.004
277	B	310	ALA	0	-0.018	-0.009	7.058	-0.419	-0.419	0.000	0.000	0.000	0.000
278	B	311	ALA	0	-0.062	-0.026	7.202	0.057	0.057	0.000	0.000	0.000	0.000
279	B	312	ASP	-1	-0.867	-0.940	5.454	-3.292	-3.292	0.000	0.000	0.000	0.000
280	B	313	ASN	0	-0.027	-0.025	8.493	0.333	0.333	0.000	0.000	0.000	0.000
281	B	314	TYR	0	-0.024	-0.025	10.331	0.142	0.142	0.000	0.000	0.000	0.000
282	B	315	LEU	0	-0.022	0.017	6.092	0.302	0.302	0.000	0.000	0.000	0.000
283	B	316	GLN	0	0.028	0.012	6.757	0.359	0.359	0.000	0.000	0.000	0.000
284	B	317	LYS	1	0.793	0.887	2.246	0.345	1.713	2.933	-1.317	-2.983	0.002
285	B	318	LEU	0	0.021	0.014	4.337	0.298	0.378	-0.001	-0.013	-0.067	0.000
286	B	319	LYS	1	0.764	0.894	2.087	-18.756	-19.084	5.545	-2.186	-3.031	0.036
287	B	320	ILE	0	-0.024	-0.010	6.637	-1.093	-1.093	0.000	0.000	0.000	0.000
288	B	321	LEU	0	-0.017	-0.002	9.668	0.113	0.113	0.000	0.000	0.000	0.000
289	B	322	ASN	0	-0.098	-0.060	11.904	-0.199	-0.199	0.000	0.000	0.000	0.000
290	B	323	LEU	0	-0.025	-0.005	15.295	-0.004	-0.004	0.000	0.000	0.000	0.000
291	B	324	HIS	0	-0.001	-0.002	17.739	-0.099	-0.099	0.000	0.000	0.000	0.000
292	B	325	TRP	0	-0.016	-0.047	21.025	0.005	0.005	0.000	0.000	0.000	0.000
293	B	326	ASP	-1	-0.812	-0.899	24.477	0.269	0.269	0.000	0.000	0.000	0.000
294	B	327	GLY	0	-0.016	-0.025	26.807	-0.005	-0.005	0.000	0.000	0.000	0.000
295	B	328	GLU	-1	-0.965	-0.970	29.716	0.185	0.185	0.000	0.000	0.000	0.000
296	B	329	GLY	0	-0.004	0.018	29.078	-0.007	-0.007	0.000	0.000	0.000	0.000
297	B	330	TRP	0	-0.018	0.010	25.769	0.016	0.016	0.000	0.000	0.000	0.000
298	B	331	PRO	0	0.007	0.015	20.930	0.001	0.001	0.000	0.000	0.000	0.000
299	B	332	GLN	0	-0.031	-0.021	20.454	-0.006	-0.006	0.000	0.000	0.000	0.000
300	B	333	VAL	0	0.002	0.003	14.796	0.030	0.030	0.000	0.000	0.000	0.000
301	B	334	ASP	-1	-0.845	-0.927	14.750	0.495	0.495	0.000	0.000	0.000	0.000
302	B	335	GLU	-1	-0.882	-0.956	12.665	0.682	0.682	0.000	0.000	0.000	0.000
303	B	336	LYS	1	0.919	0.951	11.025	-0.199	-0.199	0.000	0.000	0.000	0.000
304	B	337	GLU	-1	-0.832	-0.910	9.717	1.111	1.111	0.000	0.000	0.000	0.000
305	B	338	LEU	0	-0.026	-0.004	7.103	0.832	0.832	0.000	0.000	0.000	0.000
306	B	339	ASP	-1	-0.867	-0.920	5.333	1.701	1.701	0.000	0.000	0.000	0.000
307	B	340	SER	0	-0.023	-0.017	5.518	-0.013	-0.013	0.000	0.000	0.000	0.000
308	B	341	TYR	0	0.001	-0.010	4.718	-0.789	-0.665	-0.001	-0.006	-0.117	0.000
309	B	342	ILE	0	-0.016	-0.012	2.591	1.059	3.412	1.633	-1.139	-2.848	0.007
310	B	343	SER	0	0.056	0.045	2.685	-6.862	-4.136	0.457	-1.207	-1.976	-0.009
311	B	344	GLN	0	-0.015	-0.025	2.339	-4.673	-2.281	4.612	-3.365	-3.638	-0.037
312	B	345	ARG	1	0.980	1.001	3.520	-1.376	-0.939	0.006	-0.107	-0.337	0.001
313	B	346	LEU	0	-0.009	-0.009	5.344	0.294	0.369	-0.001	-0.001	-0.072	0.000
314	B	347	LYS	1	0.940	0.970	7.582	-0.723	-0.723	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:33:GLN)