FMO DATABASE

FMODB ID: R97N8

Calculation Name: 1VJV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VJV

Chain ID: A

ChEMBL ID:

UniProt ID: P43593

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	372
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6471244.19148
FMO2-HF: Nuclear repulsion	6319801.294256
FMO2-HF: Total energy	-151442.897224
FMO2-MP2: Total energy	-151884.207149

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:103:GLN)

Summations of interaction energy for fragment #1(A:103: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.
-1.566	0.942	-0.021	-1.152	-1.334	0

Interaction energy analysis for fragmet #1(A:103:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.014

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].
3	A	105	ALA	0	0.013	0.019	3.712	-2.918	-0.682	-0.020	-1.111	-1.105
4	A	106	GLN	0	0.016	0.007	4.254	-0.999	-0.913	-0.001	-0.024	-0.060
5	A	107	LEU	0	-0.014	-0.006	6.884	0.387	0.387	0.000	0.000	0.000
6	A	108	PRO	0	-0.011	-0.006	9.008	-0.071	-0.071	0.000	0.000	0.000
7	A	109	VAL	0	-0.005	0.017	12.644	-0.095	-0.095	0.000	0.000	0.000
8	A	110	GLY	0	0.056	0.013	14.962	0.070	0.070	0.000	0.000	0.000
9	A	111	PHE	0	-0.015	-0.005	18.256	-0.028	-0.028	0.000	0.000	0.000
10	A	112	LYS	1	0.930	0.952	21.723	0.242	0.242	0.000	0.000	0.000
11	A	113	ASN	0	0.002	-0.011	23.260	0.030	0.030	0.000	0.000	0.000
12	A	114	MET	0	-0.056	-0.019	26.257	-0.022	-0.022	0.000	0.000	0.000
13	A	115	GLY	0	0.021	0.018	29.460	0.000	0.000	0.000	0.000	0.000
14	A	116	ASN	0	-0.065	-0.042	31.320	0.005	0.005	0.000	0.000	0.000
15	A	117	THR	0	0.041	0.014	28.302	0.006	0.006	0.000	0.000	0.000
16	A	118	CYM	-1	-0.820	-0.796	26.826	-0.122	-0.122	0.000	0.000	0.000
17	A	119	TYR	0	0.025	0.023	27.541	0.006	0.006	0.000	0.000	0.000
18	A	120	LEU	0	0.017	0.019	28.162	0.012	0.012	0.000	0.000	0.000
19	A	121	ASN	0	-0.068	-0.057	23.805	0.016	0.016	0.000	0.000	0.000
20	A	122	ALA	0	-0.008	-0.003	24.253	0.007	0.007	0.000	0.000	0.000
21	A	123	THR	0	0.028	-0.007	25.228	0.020	0.020	0.000	0.000	0.000
22	A	124	LEU	0	-0.007	-0.007	24.832	0.015	0.015	0.000	0.000	0.000
23	A	125	GLN	0	-0.008	0.003	18.765	0.035	0.035	0.000	0.000	0.000
24	A	126	ALA	0	-0.019	-0.011	22.430	0.027	0.027	0.000	0.000	0.000
25	A	127	LEU	0	0.000	-0.005	24.731	0.019	0.019	0.000	0.000	0.000
26	A	128	TYR	0	-0.006	0.006	18.171	0.025	0.025	0.000	0.000	0.000
27	A	129	ARG	1	0.831	0.920	19.739	-0.203	-0.203	0.000	0.000	0.000
28	A	130	VAL	0	-0.010	0.009	22.399	0.030	0.030	0.000	0.000	0.000
29	A	131	ASN	0	-0.001	-0.008	21.860	-0.010	-0.010	0.000	0.000	0.000
30	A	132	ASP	-1	-0.757	-0.866	25.046	0.144	0.144	0.000	0.000	0.000
31	A	133	LEU	0	0.020	-0.001	28.210	-0.009	-0.009	0.000	0.000	0.000
32	A	134	ARG	1	0.777	0.870	20.505	-0.182	-0.182	0.000	0.000	0.000
33	A	135	ASP	-1	-0.857	-0.928	24.501	0.143	0.143	0.000	0.000	0.000
34	A	136	MET	0	-0.091	-0.030	26.919	-0.010	-0.010	0.000	0.000	0.000
35	A	137	ILE	0	-0.001	0.005	27.609	-0.010	-0.010	0.000	0.000	0.000
36	A	138	LEU	0	0.002	-0.008	22.583	-0.013	-0.013	0.000	0.000	0.000
37	A	139	ASN	0	-0.072	-0.033	27.017	-0.006	-0.006	0.000	0.000	0.000
38	A	140	TYR	0	-0.038	-0.018	29.877	-0.003	-0.003	0.000	0.000	0.000
39	A	141	ASN	0	0.007	0.014	32.488	-0.014	-0.014	0.000	0.000	0.000
40	A	142	PRO	0	0.068	0.017	34.596	0.003	0.003	0.000	0.000	0.000
41	A	143	SER	0	-0.065	-0.044	37.690	0.002	0.002	0.000	0.000	0.000
42	A	144	GLN	0	-0.016	-0.013	35.168	-0.001	-0.001	0.000	0.000	0.000
43	A	145	GLY	0	0.007	0.023	40.187	0.002	0.002	0.000	0.000	0.000
44	A	146	VAL	0	-0.031	-0.005	39.980	-0.001	-0.001	0.000	0.000	0.000
45	A	147	SER	0	-0.025	0.010	41.474	0.002	0.002	0.000	0.000	0.000
46	A	148	ASN	0	0.013	-0.007	43.150	-0.001	-0.001	0.000	0.000	0.000
47	A	149	SER	0	0.021	0.006	45.354	-0.003	-0.003	0.000	0.000	0.000
48	A	150	GLY	0	0.012	0.016	47.234	-0.002	-0.002	0.000	0.000	0.000
49	A	151	ALA	0	-0.049	-0.017	45.419	-0.002	-0.002	0.000	0.000	0.000
50	A	152	GLN	0	-0.020	-0.028	47.429	-0.002	-0.002	0.000	0.000	0.000
51	A	153	ASP	-1	-0.840	-0.906	44.545	-0.015	-0.015	0.000	0.000	0.000
52	A	154	GLU	-1	-0.789	-0.898	43.428	-0.001	-0.001	0.000	0.000	0.000
53	A	155	GLU	-1	-0.824	-0.919	42.086	-0.015	-0.015	0.000	0.000	0.000
54	A	156	ILE	0	-0.068	-0.036	39.634	-0.004	-0.004	0.000	0.000	0.000
55	A	157	HIS	0	0.059	0.035	38.733	-0.004	-0.004	0.000	0.000	0.000
56	A	158	LYS	1	0.819	0.899	37.235	0.005	0.005	0.000	0.000	0.000
57	A	159	GLN	0	-0.025	-0.010	36.131	-0.006	-0.006	0.000	0.000	0.000
58	A	160	ILE	0	-0.029	-0.014	33.785	-0.007	-0.007	0.000	0.000	0.000
59	A	161	VAL	0	0.027	0.014	32.383	-0.005	-0.005	0.000	0.000	0.000
60	A	162	ILE	0	-0.018	-0.004	31.297	0.000	0.000	0.000	0.000	0.000
61	A	163	GLU	-1	-0.810	-0.897	30.517	-0.090	-0.090	0.000	0.000	0.000
62	A	164	MET	0	-0.033	-0.016	28.257	-0.013	-0.013	0.000	0.000	0.000
63	A	165	LYS	1	0.851	0.941	26.696	-0.011	-0.011	0.000	0.000	0.000
64	A	166	ARG	1	0.891	0.936	25.735	0.071	0.071	0.000	0.000	0.000
65	A	167	CYS	0	-0.116	-0.051	24.286	-0.025	-0.025	0.000	0.000	0.000
66	A	168	PHE	0	0.034	-0.011	22.390	-0.017	-0.017	0.000	0.000	0.000
67	A	169	GLU	-1	-0.861	-0.935	21.183	-0.041	-0.041	0.000	0.000	0.000
68	A	170	ASN	0	-0.057	-0.041	19.996	-0.035	-0.035	0.000	0.000	0.000
69	A	171	LEU	0	-0.073	-0.021	17.779	-0.041	-0.041	0.000	0.000	0.000
70	A	172	GLN	0	-0.005	-0.006	16.250	-0.037	-0.037	0.000	0.000	0.000
71	A	173	ASN	0	-0.069	-0.029	15.758	0.034	0.034	0.000	0.000	0.000
72	A	174	LYS	1	0.932	0.980	10.328	-0.017	-0.017	0.000	0.000	0.000
73	A	175	SER	0	-0.038	-0.024	13.534	-0.109	-0.109	0.000	0.000	0.000
74	A	176	PHE	0	0.041	0.007	15.059	-0.089	-0.089	0.000	0.000	0.000
75	A	177	LYS	1	0.944	0.980	10.375	0.867	0.867	0.000	0.000	0.000
76	A	178	SER	0	-0.024	-0.016	15.508	0.029	0.029	0.000	0.000	0.000
77	A	179	VAL	0	0.056	0.042	18.759	0.009	0.009	0.000	0.000	0.000
78	A	180	LEU	0	0.016	-0.014	21.622	0.008	0.008	0.000	0.000	0.000
79	A	181	PRO	0	0.046	0.033	25.075	0.007	0.007	0.000	0.000	0.000
80	A	182	VAL	0	-0.003	-0.007	27.520	0.014	0.014	0.000	0.000	0.000
81	A	183	VAL	0	0.065	0.022	30.647	0.009	0.009	0.000	0.000	0.000
82	A	184	LEU	0	0.055	0.047	28.583	0.009	0.009	0.000	0.000	0.000
83	A	185	LEU	0	0.009	0.000	30.234	0.009	0.009	0.000	0.000	0.000
84	A	186	ASN	0	-0.032	-0.022	33.241	0.007	0.007	0.000	0.000	0.000
85	A	187	THR	0	-0.017	-0.016	34.951	0.007	0.007	0.000	0.000	0.000
86	A	188	LEU	0	0.014	-0.003	32.349	0.006	0.006	0.000	0.000	0.000
87	A	189	ARG	1	0.869	0.930	34.783	0.098	0.098	0.000	0.000	0.000
88	A	190	LYS	1	0.915	0.973	39.072	0.051	0.051	0.000	0.000	0.000
89	A	191	CYS	0	-0.043	-0.007	39.690	0.004	0.004	0.000	0.000	0.000
90	A	192	TYR	0	0.032	0.007	38.099	0.004	0.004	0.000	0.000	0.000
91	A	193	PRO	0	0.047	0.011	40.648	-0.005	-0.005	0.000	0.000	0.000
92	A	194	GLN	0	0.059	0.044	40.363	-0.002	-0.002	0.000	0.000	0.000
93	A	195	PHE	0	-0.010	-0.009	36.876	-0.005	-0.005	0.000	0.000	0.000
94	A	196	ALA	0	-0.054	-0.023	38.043	-0.009	-0.009	0.000	0.000	0.000
95	A	197	GLU	-1	-0.843	-0.910	40.554	-0.054	-0.054	0.000	0.000	0.000
96	A	198	ARG	1	0.862	0.916	39.623	0.094	0.094	0.000	0.000	0.000
97	A	199	ASP	-1	-0.833	-0.920	41.939	-0.072	-0.072	0.000	0.000	0.000
98	A	200	SER	0	-0.023	-0.001	41.024	0.000	0.000	0.000	0.000	0.000
99	A	201	GLN	0	0.000	0.004	41.866	-0.009	-0.009	0.000	0.000	0.000
100	A	202	GLY	0	0.013	0.008	39.049	-0.004	-0.004	0.000	0.000	0.000
101	A	203	GLY	0	-0.023	-0.007	37.743	-0.007	-0.007	0.000	0.000	0.000
102	A	204	PHE	0	-0.049	-0.023	32.504	0.001	0.001	0.000	0.000	0.000
103	A	205	TYR	0	-0.011	-0.005	36.124	0.004	0.004	0.000	0.000	0.000
104	A	206	LYS	1	0.826	0.919	36.821	0.054	0.054	0.000	0.000	0.000
105	A	207	GLN	0	-0.012	-0.032	31.241	0.003	0.003	0.000	0.000	0.000
106	A	208	GLN	0	-0.004	-0.014	34.821	0.009	0.009	0.000	0.000	0.000
107	A	209	ASP	-1	-0.765	-0.889	34.805	-0.032	-0.032	0.000	0.000	0.000
108	A	210	ALA	0	0.008	-0.003	31.408	0.001	0.001	0.000	0.000	0.000
109	A	211	GLU	-1	-0.836	-0.909	33.362	0.006	0.006	0.000	0.000	0.000
110	A	212	GLU	-1	-0.910	-0.947	35.768	-0.027	-0.027	0.000	0.000	0.000
111	A	213	LEU	0	-0.054	-0.023	31.146	0.000	0.000	0.000	0.000	0.000
112	A	214	PHE	0	0.017	-0.001	29.594	0.003	0.003	0.000	0.000	0.000
113	A	215	THR	0	-0.004	-0.011	34.036	0.007	0.007	0.000	0.000	0.000
114	A	216	GLN	0	-0.013	-0.005	37.498	0.007	0.007	0.000	0.000	0.000
115	A	217	LEU	0	-0.025	-0.022	31.044	0.000	0.000	0.000	0.000	0.000
116	A	218	PHE	0	0.020	0.002	32.186	0.005	0.005	0.000	0.000	0.000
117	A	219	HIS	0	0.010	0.034	36.274	0.008	0.008	0.000	0.000	0.000
118	A	220	SER	0	0.021	-0.013	36.492	0.000	0.000	0.000	0.000	0.000
119	A	221	MET	0	-0.054	-0.016	31.887	0.002	0.002	0.000	0.000	0.000
120	A	222	SER	0	-0.004	-0.018	36.085	0.008	0.008	0.000	0.000	0.000
121	A	223	ILE	0	-0.051	-0.010	39.221	0.003	0.003	0.000	0.000	0.000
122	A	224	VAL	0	-0.011	-0.001	36.444	0.002	0.002	0.000	0.000	0.000
123	A	225	PHE	0	-0.013	-0.028	32.544	0.003	0.003	0.000	0.000	0.000
124	A	226	GLY	0	0.051	0.031	37.914	0.005	0.005	0.000	0.000	0.000
125	A	227	ASP	-1	-0.855	-0.933	39.210	0.053	0.053	0.000	0.000	0.000
126	A	228	LYS	1	0.887	0.943	33.133	-0.079	-0.079	0.000	0.000	0.000
127	A	229	PHE	0	-0.004	-0.013	32.621	0.007	0.007	0.000	0.000	0.000
128	A	230	SER	0	0.029	0.012	35.793	0.006	0.006	0.000	0.000	0.000
129	A	231	GLU	-1	-0.758	-0.848	38.297	0.069	0.069	0.000	0.000	0.000
130	A	232	ASP	-1	-0.869	-0.907	33.320	0.112	0.112	0.000	0.000	0.000
131	A	233	PHE	0	-0.023	-0.037	30.659	0.005	0.005	0.000	0.000	0.000
132	A	234	ARG	1	0.767	0.856	36.278	-0.069	-0.069	0.000	0.000	0.000
133	A	235	ILE	0	-0.016	-0.003	38.470	0.007	0.007	0.000	0.000	0.000
134	A	236	GLN	0	-0.008	0.004	41.571	-0.005	-0.005	0.000	0.000	0.000
135	A	237	PHE	0	0.002	-0.019	43.339	0.004	0.004	0.000	0.000	0.000
136	A	238	LYS	1	0.861	0.953	47.777	-0.055	-0.055	0.000	0.000	0.000
137	A	239	THR	0	-0.065	-0.077	51.120	0.001	0.001	0.000	0.000	0.000
138	A	240	THR	0	-0.004	0.000	53.032	0.000	0.000	0.000	0.000	0.000
139	A	241	ILE	0	-0.036	-0.020	55.976	-0.001	-0.001	0.000	0.000	0.000
140	A	242	LYS	1	0.875	0.919	58.464	-0.033	-0.033	0.000	0.000	0.000
141	A	243	ASP	-1	-0.767	-0.859	61.163	0.018	0.018	0.000	0.000	0.000
142	A	244	THR	0	-0.119	-0.071	60.777	0.000	0.000	0.000	0.000	0.000
143	A	245	ALA	0	-0.044	-0.016	63.417	0.000	0.000	0.000	0.000	0.000
144	A	246	ASN	0	-0.001	-0.011	66.264	0.001	0.001	0.000	0.000	0.000
145	A	247	ASP	-1	-0.781	-0.880	62.984	0.032	0.032	0.000	0.000	0.000
146	A	248	ASN	0	-0.067	-0.036	65.686	0.002	0.002	0.000	0.000	0.000
147	A	249	ASP	-1	-0.922	-0.928	66.011	0.024	0.024	0.000	0.000	0.000
148	A	250	ILE	0	0.013	-0.002	59.827	0.000	0.000	0.000	0.000	0.000
149	A	251	THR	0	-0.019	-0.005	59.624	0.000	0.000	0.000	0.000	0.000
150	A	252	VAL	0	-0.011	-0.008	55.786	0.001	0.001	0.000	0.000	0.000
151	A	253	LYS	1	0.926	0.972	55.052	-0.027	-0.027	0.000	0.000	0.000
152	A	254	GLU	-1	-0.814	-0.935	52.183	0.053	0.053	0.000	0.000	0.000
153	A	255	ASN	0	-0.015	-0.010	51.099	0.002	0.002	0.000	0.000	0.000
154	A	256	GLU	-1	-0.813	-0.861	49.039	0.029	0.029	0.000	0.000	0.000
155	A	257	SER	0	-0.012	-0.015	44.576	0.004	0.004	0.000	0.000	0.000
156	A	258	ASP	-1	-0.784	-0.872	42.106	0.023	0.023	0.000	0.000	0.000
157	A	259	SER	0	-0.028	-0.011	37.868	0.005	0.005	0.000	0.000	0.000
158	A	260	LYS	1	0.805	0.888	36.856	-0.020	-0.020	0.000	0.000	0.000
159	A	261	LEU	0	0.025	0.025	37.650	-0.001	-0.001	0.000	0.000	0.000
160	A	262	GLN	0	0.008	-0.005	38.144	-0.001	-0.001	0.000	0.000	0.000
161	A	263	CYS	0	-0.036	-0.006	37.809	0.005	0.005	0.000	0.000	0.000
162	A	264	HIS	0	0.053	0.032	39.835	-0.006	-0.006	0.000	0.000	0.000
163	A	265	ILE	0	-0.021	-0.015	37.642	0.003	0.003	0.000	0.000	0.000
164	A	266	SER	0	0.027	0.010	42.275	-0.005	-0.005	0.000	0.000	0.000
165	A	267	GLY	0	-0.024	-0.032	44.027	0.000	0.000	0.000	0.000	0.000
166	A	268	THR	0	0.028	0.007	45.536	-0.001	-0.001	0.000	0.000	0.000
167	A	269	THR	0	-0.033	0.011	40.589	0.002	0.002	0.000	0.000	0.000
168	A	270	ASN	0	0.040	0.028	39.957	-0.008	-0.008	0.000	0.000	0.000
169	A	271	PHE	0	0.004	0.006	36.816	0.002	0.002	0.000	0.000	0.000
170	A	272	MET	0	0.024	0.014	33.732	-0.004	-0.004	0.000	0.000	0.000
171	A	273	ARG	1	0.876	0.917	37.420	-0.069	-0.069	0.000	0.000	0.000
172	A	274	ASN	0	0.001	-0.017	39.938	-0.002	-0.002	0.000	0.000	0.000
173	A	275	GLY	0	0.140	0.062	41.165	-0.002	-0.002	0.000	0.000	0.000
174	A	276	LEU	0	-0.047	-0.026	37.183	-0.002	-0.002	0.000	0.000	0.000
175	A	277	LEU	0	-0.006	-0.009	41.639	-0.001	-0.001	0.000	0.000	0.000
176	A	278	GLU	-1	-0.941	-0.975	44.960	0.023	0.023	0.000	0.000	0.000
177	A	279	GLY	0	-0.024	-0.009	44.314	-0.002	-0.002	0.000	0.000	0.000
178	A	280	LEU	0	-0.039	-0.009	44.092	0.000	0.000	0.000	0.000	0.000
179	A	281	ASN	0	-0.051	-0.024	47.082	0.001	0.001	0.000	0.000	0.000
180	A	282	GLU	-1	-0.884	-0.927	50.086	0.020	0.020	0.000	0.000	0.000
181	A	283	LYS	1	0.952	0.978	52.624	-0.020	-0.020	0.000	0.000	0.000
182	A	293	ALA	0	0.012	0.006	71.217	0.000	0.000	0.000	0.000	0.000
183	A	294	ASN	0	-0.051	-0.038	65.808	0.001	0.001	0.000	0.000	0.000
184	A	295	SER	0	0.003	-0.014	65.887	-0.001	-0.001	0.000	0.000	0.000
185	A	296	ILE	0	-0.053	-0.022	60.511	-0.001	-0.001	0.000	0.000	0.000
186	A	297	TYR	0	-0.003	-0.007	59.995	0.000	0.000	0.000	0.000	0.000
187	A	298	SER	0	-0.087	-0.056	56.610	-0.002	-0.002	0.000	0.000	0.000
188	A	299	VAL	0	-0.016	-0.011	53.030	0.001	0.001	0.000	0.000	0.000
189	A	300	GLU	-1	-0.890	-0.931	51.941	0.034	0.034	0.000	0.000	0.000
190	A	301	LYS	1	0.832	0.923	47.579	-0.029	-0.029	0.000	0.000	0.000
191	A	302	LYS	1	0.823	0.899	47.415	-0.059	-0.059	0.000	0.000	0.000
192	A	303	ILE	0	-0.018	-0.009	41.381	-0.001	-0.001	0.000	0.000	0.000
193	A	304	SER	0	0.022	-0.003	45.471	0.003	0.003	0.000	0.000	0.000
194	A	305	ARG	1	0.788	0.881	38.789	-0.080	-0.080	0.000	0.000	0.000
195	A	306	LEU	0	0.013	0.008	38.303	-0.005	-0.005	0.000	0.000	0.000
196	A	307	PRO	0	-0.002	0.030	35.804	0.006	0.006	0.000	0.000	0.000
197	A	308	LYS	1	0.841	0.927	29.875	-0.144	-0.144	0.000	0.000	0.000
198	A	309	PHE	0	-0.030	-0.022	27.022	0.015	0.015	0.000	0.000	0.000
199	A	310	LEU	0	0.034	0.019	31.969	-0.010	-0.010	0.000	0.000	0.000
200	A	311	THR	0	0.005	-0.005	32.118	0.005	0.005	0.000	0.000	0.000
201	A	312	VAL	0	-0.010	-0.011	32.962	-0.002	-0.002	0.000	0.000	0.000
202	A	313	GLN	0	0.024	0.011	33.695	-0.002	-0.002	0.000	0.000	0.000
203	A	314	TYR	0	-0.031	-0.038	34.089	0.004	0.004	0.000	0.000	0.000
204	A	315	VAL	0	0.057	0.034	36.662	-0.007	-0.007	0.000	0.000	0.000
205	A	316	ARG	1	0.821	0.904	33.627	0.001	0.001	0.000	0.000	0.000
206	A	317	PHE	0	0.003	0.010	35.013	-0.004	-0.004	0.000	0.000	0.000
207	A	318	PHE	0	-0.007	0.000	40.538	0.004	0.004	0.000	0.000	0.000
208	A	319	TRP	0	0.038	0.016	44.319	-0.005	-0.005	0.000	0.000	0.000
209	A	320	LYS	1	0.928	0.974	46.397	0.031	0.031	0.000	0.000	0.000
210	A	321	ARG	1	0.953	0.954	48.825	0.011	0.011	0.000	0.000	0.000
211	A	322	SER	0	0.022	0.002	51.551	-0.001	-0.001	0.000	0.000	0.000
212	A	323	THR	0	0.021	0.004	48.912	0.000	0.000	0.000	0.000	0.000
213	A	324	ASN	0	-0.001	0.017	51.358	-0.002	-0.002	0.000	0.000	0.000
214	A	325	LYS	1	0.909	0.961	44.378	0.050	0.050	0.000	0.000	0.000
215	A	326	LYS	1	0.923	0.963	41.806	0.046	0.046	0.000	0.000	0.000
216	A	327	SER	0	-0.037	-0.028	42.656	-0.003	-0.003	0.000	0.000	0.000
217	A	328	LYS	1	0.907	0.940	33.339	0.044	0.044	0.000	0.000	0.000
218	A	329	ILE	0	-0.038	-0.001	40.467	-0.002	-0.002	0.000	0.000	0.000
219	A	330	LEU	0	0.015	-0.009	36.524	0.002	0.002	0.000	0.000	0.000
220	A	331	ARG	1	0.835	0.922	37.168	-0.011	-0.011	0.000	0.000	0.000
221	A	332	LYS	1	0.963	0.993	33.116	-0.024	-0.024	0.000	0.000	0.000
222	A	333	VAL	0	-0.008	0.001	35.298	0.003	0.003	0.000	0.000	0.000
223	A	334	VAL	0	-0.003	0.001	32.599	0.000	0.000	0.000	0.000	0.000
224	A	335	PHE	0	0.019	0.026	27.281	-0.001	-0.001	0.000	0.000	0.000
225	A	336	PRO	0	-0.010	0.008	31.128	0.003	0.003	0.000	0.000	0.000
226	A	337	PHE	0	0.029	0.012	24.028	-0.001	-0.001	0.000	0.000	0.000
227	A	338	GLN	0	-0.026	-0.002	28.166	-0.001	-0.001	0.000	0.000	0.000
228	A	339	LEU	0	-0.041	-0.010	30.476	-0.010	-0.010	0.000	0.000	0.000
229	A	340	ASP	-1	-0.755	-0.877	33.579	0.126	0.126	0.000	0.000	0.000
230	A	341	VAL	0	-0.003	-0.012	36.782	-0.008	-0.008	0.000	0.000	0.000
231	A	342	ALA	0	0.073	0.031	39.575	-0.006	-0.006	0.000	0.000	0.000
232	A	343	ASP	-1	-0.826	-0.901	42.352	0.068	0.068	0.000	0.000	0.000
233	A	344	MET	0	-0.029	0.006	41.395	-0.005	-0.005	0.000	0.000	0.000
234	A	345	LEU	0	-0.017	0.015	41.593	-0.003	-0.003	0.000	0.000	0.000
235	A	346	THR	0	-0.032	-0.040	45.637	-0.002	-0.002	0.000	0.000	0.000
236	A	347	PRO	0	0.025	0.001	48.274	0.004	0.004	0.000	0.000	0.000
237	A	348	GLU	-1	-0.797	-0.878	49.651	0.066	0.066	0.000	0.000	0.000
238	A	349	TYR	0	0.038	-0.007	41.953	0.004	0.004	0.000	0.000	0.000
239	A	350	ALA	0	0.003	-0.006	44.745	0.006	0.006	0.000	0.000	0.000
240	A	351	ALA	0	-0.025	-0.009	45.023	0.006	0.006	0.000	0.000	0.000
241	A	352	GLU	-1	-0.930	-0.964	45.190	0.096	0.096	0.000	0.000	0.000
242	A	353	LYS	1	0.790	0.893	40.165	-0.104	-0.104	0.000	0.000	0.000
243	A	354	VAL	0	-0.006	-0.014	40.754	0.009	0.009	0.000	0.000	0.000
244	A	355	LYS	1	0.828	0.899	41.871	-0.129	-0.129	0.000	0.000	0.000
245	A	356	VAL	0	0.018	0.013	37.749	0.008	0.008	0.000	0.000	0.000
246	A	357	ARG	1	0.816	0.871	36.740	-0.118	-0.118	0.000	0.000	0.000
247	A	358	ASP	-1	-0.811	-0.896	37.278	0.147	0.147	0.000	0.000	0.000
248	A	359	GLU	-1	-0.773	-0.840	38.779	0.164	0.164	0.000	0.000	0.000
249	A	360	LEU	0	0.006	0.007	33.690	0.013	0.013	0.000	0.000	0.000
250	A	361	ARG	1	0.903	0.950	33.520	-0.137	-0.137	0.000	0.000	0.000
251	A	362	LYS	1	0.814	0.894	34.226	-0.155	-0.155	0.000	0.000	0.000
252	A	363	VAL	0	-0.003	0.010	30.860	0.011	0.011	0.000	0.000	0.000
253	A	364	GLU	-1	-0.884	-0.962	28.993	0.254	0.254	0.000	0.000	0.000
254	A	365	LYS	1	0.783	0.884	29.575	-0.227	-0.227	0.000	0.000	0.000
255	A	366	GLU	-1	-0.795	-0.888	31.132	0.311	0.311	0.000	0.000	0.000
256	A	367	LYS	1	0.829	0.911	22.682	-0.472	-0.472	0.000	0.000	0.000
257	A	368	ASN	0	-0.057	-0.038	26.310	0.051	0.051	0.000	0.000	0.000
258	A	369	GLU	-1	-0.886	-0.911	27.123	0.281	0.281	0.000	0.000	0.000
259	A	370	LYS	1	0.781	0.903	23.667	-0.310	-0.310	0.000	0.000	0.000
260	A	387	VAL	0	-0.031	-0.030	14.033	0.003	0.003	0.000	0.000	0.000
261	A	388	MET	0	-0.007	0.017	11.544	-0.002	-0.002	0.000	0.000	0.000
262	A	389	THR	0	-0.031	-0.054	8.347	0.267	0.267	0.000	0.000	0.000
263	A	390	PRO	0	0.042	-0.002	4.285	-0.018	0.168	0.000	-0.017	-0.169
264	A	391	ARG	1	0.800	0.902	5.917	-0.316	-0.316	0.000	0.000	0.000
265	A	392	GLU	-1	-0.744	-0.841	6.861	0.994	0.994	0.000	0.000	0.000
266	A	393	GLN	0	0.001	0.006	8.297	0.233	0.233	0.000	0.000	0.000
267	A	394	TYR	0	-0.010	-0.008	6.007	-0.310	-0.310	0.000	0.000	0.000
268	A	395	GLU	-1	-0.820	-0.906	8.143	0.547	0.547	0.000	0.000	0.000
269	A	396	THR	0	-0.001	-0.010	10.961	-0.309	-0.309	0.000	0.000	0.000
270	A	397	GLN	0	-0.034	-0.024	10.735	-0.128	-0.128	0.000	0.000	0.000
271	A	398	VAL	0	-0.024	-0.012	10.320	-0.162	-0.162	0.000	0.000	0.000
272	A	399	ALA	0	0.017	0.012	13.024	-0.167	-0.167	0.000	0.000	0.000
273	A	400	LEU	0	-0.009	-0.010	15.547	-0.114	-0.114	0.000	0.000	0.000
274	A	401	ASN	0	-0.007	0.002	13.951	-0.082	-0.082	0.000	0.000	0.000
275	A	402	GLU	-1	-0.863	-0.921	17.046	0.440	0.440	0.000	0.000	0.000
276	A	403	SER	0	0.016	0.010	18.922	-0.082	-0.082	0.000	0.000	0.000
277	A	404	GLU	-1	-0.892	-0.931	20.366	0.568	0.568	0.000	0.000	0.000
278	A	405	LYS	1	0.871	0.918	19.561	-0.511	-0.511	0.000	0.000	0.000
279	A	406	ASP	-1	-0.876	-0.951	22.498	0.355	0.355	0.000	0.000	0.000
280	A	407	GLN	0	-0.024	-0.016	24.299	-0.014	-0.014	0.000	0.000	0.000
281	A	408	TRP	0	0.025	0.007	24.208	-0.050	-0.050	0.000	0.000	0.000
282	A	409	LEU	0	-0.048	-0.015	24.752	-0.034	-0.034	0.000	0.000	0.000
283	A	410	GLU	-1	-0.801	-0.889	28.356	0.218	0.218	0.000	0.000	0.000
284	A	411	GLU	-1	-0.836	-0.891	30.468	0.245	0.245	0.000	0.000	0.000
285	A	412	TYR	0	-0.013	-0.025	27.590	-0.013	-0.013	0.000	0.000	0.000
286	A	413	LYS	1	0.843	0.901	32.380	-0.241	-0.241	0.000	0.000	0.000
287	A	414	LYS	1	0.759	0.875	33.988	-0.267	-0.267	0.000	0.000	0.000
288	A	415	HIS	0	-0.048	-0.021	35.661	-0.021	-0.021	0.000	0.000	0.000
289	A	416	PHE	0	-0.037	-0.011	32.237	-0.008	-0.008	0.000	0.000	0.000
290	A	417	PRO	0	0.009	0.005	38.443	-0.002	-0.002	0.000	0.000	0.000
291	A	418	PRO	0	0.015	-0.009	41.766	0.000	0.000	0.000	0.000	0.000
292	A	419	ASN	0	-0.047	-0.019	43.971	0.001	0.001	0.000	0.000	0.000
293	A	420	LEU	0	-0.035	0.011	37.156	-0.004	-0.004	0.000	0.000	0.000
294	A	421	GLU	-1	-0.766	-0.861	41.543	0.079	0.079	0.000	0.000	0.000
295	A	422	LYS	1	0.833	0.884	34.591	-0.097	-0.097	0.000	0.000	0.000
296	A	423	GLY	0	0.026	0.003	35.620	-0.007	-0.007	0.000	0.000	0.000
297	A	424	GLU	-1	-0.748	-0.827	36.663	0.100	0.100	0.000	0.000	0.000
298	A	425	ASN	0	-0.064	-0.046	34.583	0.020	0.020	0.000	0.000	0.000
299	A	426	PRO	0	0.028	0.011	34.559	-0.007	-0.007	0.000	0.000	0.000
300	A	427	SER	0	-0.011	-0.002	35.215	-0.005	-0.005	0.000	0.000	0.000
301	A	428	CYS	0	-0.030	-0.016	37.860	-0.004	-0.004	0.000	0.000	0.000
302	A	429	VAL	0	0.018	0.006	32.461	-0.006	-0.006	0.000	0.000	0.000
303	A	430	TYR	0	-0.048	-0.034	31.095	0.003	0.003	0.000	0.000	0.000
304	A	431	ASN	0	0.050	0.021	26.154	-0.011	-0.011	0.000	0.000	0.000
305	A	432	LEU	0	-0.061	-0.012	25.736	-0.005	-0.005	0.000	0.000	0.000
306	A	433	ILE	0	0.014	-0.005	23.234	0.025	0.025	0.000	0.000	0.000
307	A	434	GLY	0	0.021	0.012	22.423	0.002	0.002	0.000	0.000	0.000
308	A	435	VAL	0	-0.018	0.003	24.075	0.000	0.000	0.000	0.000	0.000
309	A	436	ILE	0	0.006	0.014	24.819	-0.013	-0.013	0.000	0.000	0.000
310	A	437	THR	0	-0.063	-0.066	26.024	0.007	0.007	0.000	0.000	0.000
311	A	438	HIS	0	0.085	0.038	28.200	-0.004	-0.004	0.000	0.000	0.000
312	A	439	GLN	0	-0.053	-0.023	29.054	-0.001	-0.001	0.000	0.000	0.000
313	A	440	GLY	0	0.051	0.008	31.553	-0.009	-0.009	0.000	0.000	0.000
314	A	441	ALA	0	0.003	0.005	34.869	0.007	0.007	0.000	0.000	0.000
315	A	442	ASN	0	-0.047	-0.028	37.899	0.003	0.003	0.000	0.000	0.000
316	A	443	SER	0	0.075	0.037	36.815	-0.006	-0.006	0.000	0.000	0.000
317	A	444	GLU	-1	-0.834	-0.891	36.894	-0.055	-0.055	0.000	0.000	0.000
318	A	445	SER	0	-0.005	-0.017	36.516	-0.006	-0.006	0.000	0.000	0.000
319	A	446	GLY	0	-0.005	-0.003	33.003	0.004	0.004	0.000	0.000	0.000
320	A	447	HIS	1	0.762	0.818	24.352	0.144	0.144	0.000	0.000	0.000
321	A	448	TYR	0	0.034	-0.012	28.136	0.013	0.013	0.000	0.000	0.000
322	A	449	GLN	0	-0.040	-0.021	22.905	-0.044	-0.044	0.000	0.000	0.000
323	A	450	ALA	0	0.031	0.027	22.012	0.017	0.017	0.000	0.000	0.000
324	A	451	PHE	0	-0.030	-0.017	20.238	-0.026	-0.026	0.000	0.000	0.000
325	A	452	ILE	0	-0.001	0.000	18.378	0.012	0.012	0.000	0.000	0.000
326	A	453	ARG	1	0.816	0.901	17.935	-0.253	-0.253	0.000	0.000	0.000
327	A	454	ASP	-1	-0.784	-0.874	12.901	0.608	0.608	0.000	0.000	0.000
328	A	455	GLU	-1	-0.816	-0.897	16.253	0.241	0.241	0.000	0.000	0.000
329	A	456	LEU	0	-0.027	0.005	14.252	0.002	0.002	0.000	0.000	0.000
330	A	457	ASP	-1	-0.835	-0.917	14.293	0.696	0.696	0.000	0.000	0.000
331	A	458	GLU	-1	-0.840	-0.928	16.193	0.268	0.268	0.000	0.000	0.000
332	A	459	ASN	0	-0.012	-0.008	17.269	-0.114	-0.114	0.000	0.000	0.000
333	A	460	LYS	1	0.813	0.925	9.869	-0.857	-0.857	0.000	0.000	0.000
334	A	461	TRP	0	0.038	0.009	15.700	-0.038	-0.038	0.000	0.000	0.000
335	A	462	TYR	0	-0.058	-0.052	10.711	-0.029	-0.029	0.000	0.000	0.000
336	A	463	LYS	1	0.876	0.955	15.720	0.150	0.150	0.000	0.000	0.000
337	A	464	PHE	0	0.031	-0.003	16.023	-0.055	-0.055	0.000	0.000	0.000
338	A	465	ASN	0	0.010	0.002	18.734	0.042	0.042	0.000	0.000	0.000
339	A	466	ASP	-1	-0.783	-0.885	20.565	-0.211	-0.211	0.000	0.000	0.000
340	A	467	ASP	-1	-0.839	-0.914	18.512	-0.345	-0.345	0.000	0.000	0.000
341	A	468	LYS	1	0.842	0.921	16.333	0.285	0.285	0.000	0.000	0.000
342	A	469	VAL	0	0.019	0.010	13.158	0.057	0.057	0.000	0.000	0.000
343	A	470	SER	0	-0.038	-0.019	12.480	-0.084	-0.084	0.000	0.000	0.000
344	A	471	VAL	0	0.005	0.003	10.024	0.052	0.052	0.000	0.000	0.000
345	A	472	VAL	0	-0.053	-0.029	13.139	-0.052	-0.052	0.000	0.000	0.000
346	A	473	GLU	-1	-0.865	-0.929	16.467	0.162	0.162	0.000	0.000	0.000
347	A	474	LYS	1	0.875	0.911	18.435	-0.189	-0.189	0.000	0.000	0.000
348	A	475	GLU	-1	-0.758	-0.879	21.759	0.135	0.135	0.000	0.000	0.000
349	A	476	LYS	1	0.865	0.948	20.781	0.008	0.008	0.000	0.000	0.000
350	A	477	ILE	0	-0.002	0.010	20.417	-0.022	-0.022	0.000	0.000	0.000
351	A	478	GLU	-1	-0.772	-0.882	23.958	0.106	0.106	0.000	0.000	0.000
352	A	479	SER	0	-0.107	-0.069	25.624	-0.017	-0.017	0.000	0.000	0.000
353	A	480	LEU	0	-0.017	-0.006	24.021	-0.014	-0.014	0.000	0.000	0.000
354	A	481	ALA	0	0.035	0.026	28.320	-0.004	-0.004	0.000	0.000	0.000
355	A	482	GLY	0	0.026	0.015	31.541	-0.002	-0.002	0.000	0.000	0.000
356	A	483	GLY	0	-0.012	-0.002	33.135	0.005	0.005	0.000	0.000	0.000
357	A	484	GLY	0	-0.020	-0.006	34.729	-0.005	-0.005	0.000	0.000	0.000
358	A	485	GLU	-1	-0.909	-0.972	35.123	-0.064	-0.064	0.000	0.000	0.000
359	A	486	SER	0	-0.041	-0.008	30.319	-0.008	-0.008	0.000	0.000	0.000
360	A	487	ASP	-1	-0.819	-0.901	25.815	-0.061	-0.061	0.000	0.000	0.000
361	A	488	SER	0	-0.029	-0.012	29.294	0.010	0.010	0.000	0.000	0.000
362	A	489	ALA	0	0.014	-0.004	29.386	-0.007	-0.007	0.000	0.000	0.000
363	A	490	LEU	0	-0.064	-0.016	30.279	-0.003	-0.003	0.000	0.000	0.000
364	A	491	ILE	0	0.030	0.019	30.432	0.003	0.003	0.000	0.000	0.000
365	A	492	LEU	0	-0.025	-0.001	28.670	0.000	0.000	0.000	0.000	0.000
366	A	493	MET	0	0.007	0.017	26.864	0.000	0.000	0.000	0.000	0.000
367	A	494	TYR	0	0.010	-0.026	27.484	0.010	0.010	0.000	0.000	0.000
368	A	495	LYS	1	0.916	0.956	25.012	-0.230	-0.230	0.000	0.000	0.000
369	A	496	GLY	0	0.027	0.019	29.084	0.008	0.008	0.000	0.000	0.000
370	A	497	PHE	0	-0.071	-0.044	29.748	0.014	0.014	0.000	0.000	0.000
371	A	498	GLY	0	0.049	0.023	29.333	-0.009	-0.009	0.000	0.000	0.000
372	A	499	LEU	0	-0.056	-0.009	25.986	0.007	0.007	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:103:GLN)