FMO DATABASE

FMODB ID: 7MMMK

Calculation Name: 3V5N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V5N

Chain ID: A

ChEMBL ID:

UniProt ID: Q92LX1

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	362
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5683170.357597
FMO2-HF: Nuclear repulsion	5543836.098924
FMO2-HF: Total energy	-139334.258672
FMO2-MP2: Total energy	-139738.639913

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:12:GLN)

Summations of interaction energy for fragment #1(A:12: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.
-23.278	-13.75	2.677	-4.425	-7.779	0.017

Interaction energy analysis for fragmet #1(A:12:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.021

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	14	ARG	1	0.978	0.993	3.642	0.771	3.620	-0.007	-1.418	-1.423	0.007
4	A	15	ILE	0	-0.015	0.000	5.566	1.182	1.182	0.000	0.000	0.000	0.000
5	A	16	ARG	1	0.952	0.995	7.100	-2.697	-2.697	0.000	0.000	0.000	0.000
6	A	17	LEU	0	0.013	0.002	10.455	0.086	0.086	0.000	0.000	0.000	0.000
7	A	18	GLY	0	0.012	-0.001	12.984	-0.087	-0.087	0.000	0.000	0.000	0.000
8	A	19	MET	0	-0.059	-0.016	16.692	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	20	VAL	0	0.029	0.010	19.705	0.009	0.009	0.000	0.000	0.000	0.000
10	A	21	GLY	0	0.016	0.010	23.139	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	22	GLY	0	0.046	0.002	24.480	0.010	0.010	0.000	0.000	0.000	0.000
12	A	23	GLY	0	0.073	0.038	25.517	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.012	-0.027	27.389	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	25	GLY	0	0.002	0.025	29.201	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	26	ALA	0	-0.043	-0.028	28.076	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	27	PHE	0	0.083	0.042	27.220	0.001	0.001	0.000	0.000	0.000	0.000
17	A	28	ILE	0	0.018	0.019	24.708	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	29	GLY	0	0.036	-0.002	23.311	0.004	0.004	0.000	0.000	0.000	0.000
19	A	30	ALA	0	-0.007	-0.005	21.948	0.001	0.001	0.000	0.000	0.000	0.000
20	A	31	VAL	0	-0.001	0.012	21.533	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	32	HIS	0	0.049	0.068	18.939	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	33	ARG	1	0.923	0.958	17.247	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	34	ILE	0	-0.035	-0.012	16.705	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	35	ALA	0	-0.025	-0.020	16.290	-0.065	-0.065	0.000	0.000	0.000	0.000
25	A	36	ALA	0	-0.008	-0.003	12.638	-0.077	-0.077	0.000	0.000	0.000	0.000
26	A	37	ARG	1	0.937	0.963	11.762	0.110	0.110	0.000	0.000	0.000	0.000
27	A	38	LEU	0	-0.041	0.013	12.838	-0.122	-0.122	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.784	-0.896	9.934	-1.070	-1.070	0.000	0.000	0.000	0.000
29	A	40	ASP	-1	-0.925	-0.966	8.224	-1.913	-1.913	0.000	0.000	0.000	0.000
30	A	41	HIS	0	0.055	0.052	5.566	-0.436	-0.436	0.000	0.000	0.000	0.000
31	A	42	TYR	0	-0.056	-0.048	6.724	0.755	0.755	0.000	0.000	0.000	0.000
32	A	43	GLU	-1	-0.953	-0.972	9.184	0.285	0.285	0.000	0.000	0.000	0.000
33	A	44	LEU	0	-0.023	0.000	11.528	0.204	0.204	0.000	0.000	0.000	0.000
34	A	45	VAL	0	0.006	-0.001	13.368	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	46	ALA	0	0.018	-0.003	16.138	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	47	GLY	0	-0.013	-0.013	18.897	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	48	ALA	0	0.015	0.032	21.634	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	49	LEU	0	-0.027	-0.017	22.850	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	50	SER	0	-0.015	-0.023	26.201	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	51	SER	0	0.017	0.018	29.796	0.014	0.014	0.000	0.000	0.000	0.000
41	A	52	THR	0	0.019	0.016	31.986	0.003	0.003	0.000	0.000	0.000	0.000
42	A	53	PRO	0	0.098	0.033	32.185	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	54	GLU	-1	-0.883	-0.934	32.335	0.103	0.103	0.000	0.000	0.000	0.000
44	A	55	LYS	1	0.924	0.956	32.421	-0.079	-0.079	0.000	0.000	0.000	0.000
45	A	56	ALA	0	-0.019	0.010	28.271	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.886	-0.956	28.301	0.166	0.166	0.000	0.000	0.000	0.000
47	A	58	ALA	0	-0.058	-0.029	29.100	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	59	SER	0	0.034	0.018	26.866	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	60	GLY	0	0.005	0.002	24.556	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	61	ARG	1	0.922	0.952	25.117	-0.121	-0.121	0.000	0.000	0.000	0.000
51	A	62	GLU	-1	-0.994	-1.003	26.999	0.038	0.038	0.000	0.000	0.000	0.000
52	A	63	LEU	0	-0.100	-0.048	21.641	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	64	GLY	0	0.001	0.022	21.721	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.068	-0.027	18.825	0.023	0.023	0.000	0.000	0.000	0.000
55	A	66	ASP	-1	-0.849	-0.934	20.841	0.341	0.341	0.000	0.000	0.000	0.000
56	A	67	PRO	0	0.090	0.039	22.570	0.022	0.022	0.000	0.000	0.000	0.000
57	A	68	SER	0	-0.060	-0.015	22.669	0.015	0.015	0.000	0.000	0.000	0.000
58	A	69	ARG	1	0.718	0.795	15.648	-0.717	-0.717	0.000	0.000	0.000	0.000
59	A	70	VAL	0	0.014	0.017	21.872	0.014	0.014	0.000	0.000	0.000	0.000
60	A	71	TYR	0	-0.032	-0.030	21.128	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	72	SER	0	0.039	0.003	26.379	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	73	ASP	-1	-0.846	-0.917	27.938	0.243	0.243	0.000	0.000	0.000	0.000
63	A	74	PHE	0	0.005	-0.006	24.933	0.028	0.028	0.000	0.000	0.000	0.000
64	A	75	LYS	1	0.934	0.973	24.871	-0.242	-0.242	0.000	0.000	0.000	0.000
65	A	76	GLU	-1	-0.951	-0.979	26.334	0.329	0.329	0.000	0.000	0.000	0.000
66	A	77	MET	0	-0.069	-0.026	19.438	0.020	0.020	0.000	0.000	0.000	0.000
67	A	78	ALA	0	0.011	0.002	21.257	0.061	0.061	0.000	0.000	0.000	0.000
68	A	79	ILE	0	-0.063	-0.028	21.741	0.063	0.063	0.000	0.000	0.000	0.000
69	A	80	ARG	1	0.925	0.965	22.729	-0.439	-0.439	0.000	0.000	0.000	0.000
70	A	81	GLU	-1	-0.710	-0.806	17.580	0.819	0.819	0.000	0.000	0.000	0.000
71	A	82	ALA	0	0.026	0.025	17.922	0.118	0.118	0.000	0.000	0.000	0.000
72	A	83	LYS	1	0.890	0.961	18.773	-0.477	-0.477	0.000	0.000	0.000	0.000
73	A	84	LEU	0	-0.030	-0.011	17.914	0.045	0.045	0.000	0.000	0.000	0.000
74	A	85	LYS	1	0.985	0.992	15.934	-1.187	-1.187	0.000	0.000	0.000	0.000
75	A	86	ASN	0	-0.027	-0.031	14.337	0.355	0.355	0.000	0.000	0.000	0.000
76	A	87	GLY	0	0.005	0.028	14.635	-0.049	-0.049	0.000	0.000	0.000	0.000
77	A	88	ILE	0	-0.081	-0.047	13.369	0.242	0.242	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.814	-0.896	7.554	5.224	5.224	0.000	0.000	0.000	0.000
79	A	90	ALA	0	-0.006	-0.013	11.563	-0.046	-0.046	0.000	0.000	0.000	0.000
80	A	91	VAL	0	-0.006	0.021	13.241	-0.061	-0.061	0.000	0.000	0.000	0.000
81	A	92	ALA	0	0.039	0.020	16.512	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	93	ILE	0	-0.062	-0.042	18.207	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	94	VAL	0	0.024	-0.011	21.576	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	95	THR	0	-0.046	-0.015	24.165	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	96	PRO	0	0.072	0.029	27.519	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	97	ASN	0	0.040	0.004	29.462	0.023	0.023	0.000	0.000	0.000	0.000
87	A	98	HIS	0	0.002	0.011	30.490	0.004	0.004	0.000	0.000	0.000	0.000
88	A	99	VAL	0	-0.011	-0.014	28.368	0.011	0.011	0.000	0.000	0.000	0.000
89	A	100	HIS	1	0.824	0.926	26.441	-0.086	-0.086	0.000	0.000	0.000	0.000
90	A	101	TYR	0	0.052	0.027	26.203	0.024	0.024	0.000	0.000	0.000	0.000
91	A	102	ALA	0	-0.024	-0.028	27.753	0.024	0.024	0.000	0.000	0.000	0.000
92	A	103	ALA	0	0.026	0.024	24.801	0.021	0.021	0.000	0.000	0.000	0.000
93	A	104	ALA	0	0.077	0.028	22.540	0.040	0.040	0.000	0.000	0.000	0.000
94	A	105	LYS	1	0.937	0.985	22.781	-0.203	-0.203	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.861	-0.944	24.455	0.366	0.366	0.000	0.000	0.000	0.000
96	A	107	PHE	0	0.009	-0.003	18.995	0.023	0.023	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.027	0.022	19.109	0.065	0.065	0.000	0.000	0.000	0.000
98	A	109	LYS	1	0.911	0.979	20.596	-0.322	-0.322	0.000	0.000	0.000	0.000
99	A	110	ARG	1	0.802	0.887	20.750	-0.490	-0.490	0.000	0.000	0.000	0.000
100	A	111	GLY	0	0.041	0.033	17.067	0.071	0.071	0.000	0.000	0.000	0.000
101	A	112	ILE	0	-0.021	0.003	15.107	0.148	0.148	0.000	0.000	0.000	0.000
102	A	113	HIS	0	0.061	0.043	10.425	-0.456	-0.456	0.000	0.000	0.000	0.000
103	A	114	VAL	0	0.010	0.001	15.052	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	115	ILE	0	-0.023	0.002	12.848	-0.049	-0.049	0.000	0.000	0.000	0.000
105	A	116	CYS	0	-0.033	-0.025	17.394	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	117	ASP	-1	-0.700	-0.869	21.166	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	118	LYS	1	0.821	0.966	23.561	0.059	0.059	0.000	0.000	0.000	0.000
108	A	119	PRO	0	0.061	0.014	26.599	0.004	0.004	0.000	0.000	0.000	0.000
109	A	120	LEU	0	0.010	0.000	25.768	0.014	0.014	0.000	0.000	0.000	0.000
110	A	121	THR	0	-0.035	-0.040	28.043	0.020	0.020	0.000	0.000	0.000	0.000
111	A	122	SER	0	0.045	0.031	30.827	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	123	THR	0	0.103	0.043	34.287	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	124	LEU	0	0.074	0.033	34.526	0.009	0.009	0.000	0.000	0.000	0.000
114	A	125	ALA	0	-0.011	-0.014	35.136	0.005	0.005	0.000	0.000	0.000	0.000
115	A	126	ASP	-1	-0.908	-0.959	32.143	0.131	0.131	0.000	0.000	0.000	0.000
116	A	127	ALA	0	-0.038	-0.015	30.691	0.014	0.014	0.000	0.000	0.000	0.000
117	A	128	LYS	1	0.959	0.972	30.295	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	129	LYS	1	0.931	0.968	31.098	-0.121	-0.121	0.000	0.000	0.000	0.000
119	A	130	LEU	0	0.016	0.009	24.721	0.019	0.019	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.867	0.931	26.188	-0.073	-0.073	0.000	0.000	0.000	0.000
121	A	132	LYS	1	0.914	0.993	26.170	-0.169	-0.169	0.000	0.000	0.000	0.000
122	A	133	ALA	0	-0.035	-0.033	25.580	0.018	0.018	0.000	0.000	0.000	0.000
123	A	134	ALA	0	-0.036	-0.041	22.385	0.032	0.032	0.000	0.000	0.000	0.000
124	A	135	ASP	-1	-0.850	-0.912	21.851	0.170	0.170	0.000	0.000	0.000	0.000
125	A	136	GLU	-1	-0.972	-0.992	22.917	0.268	0.268	0.000	0.000	0.000	0.000
126	A	137	SER	0	-0.071	-0.033	19.434	0.057	0.057	0.000	0.000	0.000	0.000
127	A	138	ASP	-1	-0.837	-0.905	16.364	0.530	0.530	0.000	0.000	0.000	0.000
128	A	139	ALA	0	-0.099	-0.056	15.028	0.102	0.102	0.000	0.000	0.000	0.000
129	A	140	LEU	0	-0.022	-0.013	11.344	-0.126	-0.126	0.000	0.000	0.000	0.000
130	A	141	PHE	0	0.020	-0.021	15.563	0.036	0.036	0.000	0.000	0.000	0.000
131	A	142	VAL	0	-0.024	0.001	14.934	-0.071	-0.071	0.000	0.000	0.000	0.000
132	A	143	LEU	0	-0.012	0.012	18.186	0.025	0.025	0.000	0.000	0.000	0.000
133	A	144	THR	0	0.028	-0.003	18.693	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	145	HIS	0	0.006	0.010	21.141	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	146	ASN	0	0.038	0.009	21.228	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	147	TYR	0	0.069	0.038	22.303	-0.042	-0.042	0.000	0.000	0.000	0.000
137	A	148	THR	0	-0.039	-0.009	22.183	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	149	GLY	0	-0.010	-0.023	19.768	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	150	TYR	0	-0.012	0.000	19.893	-0.060	-0.060	0.000	0.000	0.000	0.000
140	A	151	PRO	0	0.037	0.016	20.502	0.014	0.014	0.000	0.000	0.000	0.000
141	A	152	MET	0	-0.007	0.011	22.100	0.009	0.009	0.000	0.000	0.000	0.000
142	A	153	VAL	0	0.017	0.014	24.609	0.015	0.015	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.832	0.906	16.225	0.485	0.485	0.000	0.000	0.000	0.000
144	A	155	GLN	0	0.021	0.020	23.384	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	156	ALA	0	-0.012	-0.003	25.277	0.014	0.014	0.000	0.000	0.000	0.000
146	A	157	ARG	1	0.907	0.935	23.414	0.256	0.256	0.000	0.000	0.000	0.000
147	A	158	GLU	-1	-0.775	-0.863	22.998	-0.444	-0.444	0.000	0.000	0.000	0.000
148	A	159	MET	0	0.007	0.006	26.097	0.013	0.013	0.000	0.000	0.000	0.000
149	A	160	ILE	0	-0.069	-0.037	29.483	0.020	0.020	0.000	0.000	0.000	0.000
150	A	161	GLU	-1	-0.955	-0.966	25.291	-0.250	-0.250	0.000	0.000	0.000	0.000
151	A	162	ASN	0	-0.076	-0.035	27.089	0.008	0.008	0.000	0.000	0.000	0.000
152	A	163	GLY	0	-0.008	0.004	30.479	0.010	0.010	0.000	0.000	0.000	0.000
153	A	164	ASP	-1	-0.859	-0.937	31.676	-0.237	-0.237	0.000	0.000	0.000	0.000
154	A	165	ILE	0	-0.067	-0.036	34.536	0.009	0.009	0.000	0.000	0.000	0.000
155	A	166	GLY	0	-0.045	-0.025	36.748	0.013	0.013	0.000	0.000	0.000	0.000
156	A	167	ALA	0	0.047	0.038	36.887	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	168	VAL	0	0.039	0.014	35.119	0.002	0.002	0.000	0.000	0.000	0.000
158	A	169	ARG	1	0.932	0.955	38.347	0.107	0.107	0.000	0.000	0.000	0.000
159	A	170	LEU	0	-0.039	-0.018	40.302	0.008	0.008	0.000	0.000	0.000	0.000
160	A	171	VAL	0	0.023	0.018	35.099	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	172	GLN	0	0.033	0.008	37.938	0.011	0.011	0.000	0.000	0.000	0.000
162	A	173	MET	0	-0.071	-0.027	34.690	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	174	GLU	-1	-0.901	-0.954	36.420	-0.081	-0.081	0.000	0.000	0.000	0.000
164	A	175	TYR	0	-0.036	-0.069	31.334	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	176	PRO	0	0.009	0.033	36.633	0.008	0.008	0.000	0.000	0.000	0.000
166	A	177	GLN	0	-0.017	-0.034	33.970	0.000	0.000	0.000	0.000	0.000	0.000
167	A	178	ASP	-1	-0.863	-0.903	39.030	-0.059	-0.059	0.000	0.000	0.000	0.000
168	A	179	TRP	0	0.038	0.010	37.093	0.008	0.008	0.000	0.000	0.000	0.000
169	A	180	LEU	0	-0.091	-0.030	40.430	0.006	0.006	0.000	0.000	0.000	0.000
170	A	181	THR	0	0.051	0.008	43.263	0.003	0.003	0.000	0.000	0.000	0.000
171	A	182	GLU	-1	-0.925	-0.957	46.176	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	183	ASN	0	-0.047	-0.021	44.020	0.007	0.007	0.000	0.000	0.000	0.000
173	A	204	GLY	0	-0.047	-0.043	36.534	0.001	0.001	0.000	0.000	0.000	0.000
174	A	205	GLY	0	0.068	0.053	37.486	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	206	SER	0	-0.029	-0.024	37.732	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	207	THR	0	0.002	-0.013	37.017	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	208	GLY	0	-0.024	-0.038	35.190	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	209	ASP	-1	-1.007	-0.982	32.565	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	210	ILE	0	0.042	0.011	32.285	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	211	GLY	0	0.032	0.006	33.557	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	212	THR	0	-0.035	-0.023	31.331	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	213	HIS	0	-0.019	-0.001	26.647	0.001	0.001	0.000	0.000	0.000	0.000
183	A	214	ALA	0	0.037	0.028	30.274	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	215	TYR	0	-0.024	-0.007	32.531	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	216	ASN	0	-0.020	-0.027	25.485	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	217	LEU	0	0.000	-0.001	27.653	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	218	GLY	0	0.044	0.010	29.140	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	219	CYS	0	-0.081	-0.048	29.837	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	220	PHE	0	-0.017	0.010	21.916	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	221	VAL	0	0.007	0.010	27.238	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	222	SER	0	-0.004	0.002	28.869	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	223	GLY	0	0.050	0.029	29.536	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	224	LEU	0	-0.080	-0.042	30.487	0.010	0.010	0.000	0.000	0.000	0.000
194	A	225	GLU	-1	-0.899	-0.953	32.321	-0.064	-0.064	0.000	0.000	0.000	0.000
195	A	226	LEU	0	-0.034	-0.017	34.507	0.001	0.001	0.000	0.000	0.000	0.000
196	A	227	GLU	-1	-0.955	-0.972	36.948	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	228	GLU	-1	-0.917	-0.994	39.892	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	229	LEU	0	-0.055	-0.034	39.420	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	230	ALA	0	0.026	0.005	43.011	0.005	0.005	0.000	0.000	0.000	0.000
200	A	231	ALA	0	-0.047	-0.035	43.673	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	232	ASP	-1	-0.887	-0.930	45.542	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	233	LEU	0	-0.054	-0.048	42.426	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	234	ASP	-1	-0.823	-0.893	46.408	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	235	SER	0	-0.042	-0.036	46.430	0.000	0.000	0.000	0.000	0.000	0.000
205	A	236	PHE	0	-0.030	-0.005	47.629	0.001	0.001	0.000	0.000	0.000	0.000
206	A	237	VAL	0	-0.041	-0.011	47.020	0.001	0.001	0.000	0.000	0.000	0.000
207	A	238	GLY	0	0.048	0.017	49.430	0.004	0.004	0.000	0.000	0.000	0.000
208	A	239	GLY	0	-0.040	-0.022	51.020	0.000	0.000	0.000	0.000	0.000	0.000
209	A	240	ARG	1	0.759	0.896	44.301	0.018	0.018	0.000	0.000	0.000	0.000
210	A	241	GLN	0	0.007	-0.008	46.480	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	242	LEU	0	-0.041	-0.007	40.313	0.001	0.001	0.000	0.000	0.000	0.000
212	A	243	ASP	-1	-0.769	-0.888	41.732	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	244	ASP	-1	-0.738	-0.864	42.122	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	245	ASN	0	0.071	0.022	43.151	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	246	ALA	0	0.028	0.023	41.407	0.005	0.005	0.000	0.000	0.000	0.000
216	A	247	HIS	0	-0.019	0.000	42.929	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	248	VAL	0	0.020	0.000	40.918	0.005	0.005	0.000	0.000	0.000	0.000
218	A	249	LEU	0	0.015	0.015	42.857	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	250	MET	0	-0.008	0.007	37.189	0.006	0.006	0.000	0.000	0.000	0.000
220	A	251	ARG	1	0.850	0.924	41.960	0.035	0.035	0.000	0.000	0.000	0.000
221	A	252	PHE	0	0.017	-0.001	35.595	0.004	0.004	0.000	0.000	0.000	0.000
222	A	253	ARG	1	0.962	0.963	36.470	0.045	0.045	0.000	0.000	0.000	0.000
223	A	254	GLU	-1	-0.972	-0.977	38.855	-0.075	-0.075	0.000	0.000	0.000	0.000
224	A	255	LYS	1	0.936	0.987	32.102	0.147	0.147	0.000	0.000	0.000	0.000
225	A	256	ASP	-1	-0.909	-0.967	35.998	-0.136	-0.136	0.000	0.000	0.000	0.000
226	A	257	GLY	0	0.008	0.016	39.095	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	258	THR	0	-0.054	-0.031	41.352	0.004	0.004	0.000	0.000	0.000	0.000
228	A	259	ARG	1	0.925	0.975	41.376	0.052	0.052	0.000	0.000	0.000	0.000
229	A	260	ALA	0	-0.015	-0.007	39.284	0.003	0.003	0.000	0.000	0.000	0.000
230	A	261	LYS	1	0.873	0.932	41.334	0.065	0.065	0.000	0.000	0.000	0.000
231	A	262	GLY	0	0.046	0.013	40.165	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	263	MET	0	-0.068	-0.023	40.942	0.007	0.007	0.000	0.000	0.000	0.000
233	A	264	LEU	0	-0.015	-0.004	36.025	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	265	TRP	0	-0.007	0.004	39.799	0.004	0.004	0.000	0.000	0.000	0.000
235	A	266	CYS	0	-0.042	-0.015	37.769	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	267	SER	0	0.014	0.007	39.553	0.005	0.005	0.000	0.000	0.000	0.000
237	A	268	GLN	0	0.046	-0.004	37.373	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	269	VAL	0	-0.035	0.004	41.184	0.002	0.002	0.000	0.000	0.000	0.000
239	A	270	ALA	0	0.031	0.009	42.912	0.000	0.000	0.000	0.000	0.000	0.000
240	A	271	PRO	0	0.019	-0.017	43.423	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	272	GLY	0	-0.039	-0.003	43.510	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	273	HIS	0	-0.043	-0.018	39.405	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	274	GLU	-1	-0.894	-0.935	35.954	-0.101	-0.101	0.000	0.000	0.000	0.000
244	A	275	ASN	0	0.005	-0.004	30.491	0.017	0.017	0.000	0.000	0.000	0.000
245	A	276	GLY	0	-0.009	0.013	33.660	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	277	LEU	0	-0.027	0.008	29.511	0.002	0.002	0.000	0.000	0.000	0.000
247	A	278	MET	0	-0.045	-0.027	33.653	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	279	VAL	0	-0.023	-0.006	31.059	0.009	0.009	0.000	0.000	0.000	0.000
249	A	280	ARG	1	0.944	0.967	34.308	0.101	0.101	0.000	0.000	0.000	0.000
250	A	281	VAL	0	-0.001	0.013	33.677	0.010	0.010	0.000	0.000	0.000	0.000
251	A	282	TYR	0	-0.024	-0.031	36.710	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	283	GLY	0	0.074	0.042	39.086	0.006	0.006	0.000	0.000	0.000	0.000
253	A	284	THR	0	-0.123	-0.065	39.939	0.006	0.006	0.000	0.000	0.000	0.000
254	A	285	LYS	1	0.963	0.979	38.955	0.152	0.152	0.000	0.000	0.000	0.000
255	A	286	GLY	0	0.061	0.037	39.393	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	287	GLY	0	-0.030	-0.013	38.102	0.005	0.005	0.000	0.000	0.000	0.000
257	A	288	LEU	0	0.007	0.000	31.794	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	289	GLU	-1	-0.911	-0.956	35.188	-0.126	-0.126	0.000	0.000	0.000	0.000
259	A	290	TRP	0	-0.001	0.004	27.279	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	291	THR	0	0.053	0.019	32.564	0.018	0.018	0.000	0.000	0.000	0.000
261	A	292	GLN	0	0.052	0.020	28.725	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	293	LYS	1	0.898	0.934	29.990	0.127	0.127	0.000	0.000	0.000	0.000
263	A	294	ASP	-1	-0.876	-0.933	31.823	-0.172	-0.172	0.000	0.000	0.000	0.000
264	A	295	PRO	0	-0.008	0.006	26.740	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	296	ASN	0	-0.028	-0.020	25.930	-0.042	-0.042	0.000	0.000	0.000	0.000
266	A	297	TYR	0	0.035	0.013	28.186	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	298	LEU	0	0.004	0.010	28.668	0.008	0.008	0.000	0.000	0.000	0.000
268	A	299	TRP	0	-0.011	-0.010	31.653	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	300	TYR	0	0.038	0.012	33.947	0.002	0.002	0.000	0.000	0.000	0.000
270	A	301	THR	0	-0.019	-0.010	35.962	0.006	0.006	0.000	0.000	0.000	0.000
271	A	302	PRO	0	0.050	0.051	38.214	0.003	0.003	0.000	0.000	0.000	0.000
272	A	303	PHE	0	0.006	-0.016	40.286	0.006	0.006	0.000	0.000	0.000	0.000
273	A	304	GLY	0	-0.015	-0.001	43.730	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	305	GLU	-1	-0.928	-0.968	41.656	-0.157	-0.157	0.000	0.000	0.000	0.000
275	A	306	PRO	0	-0.027	-0.014	42.672	0.002	0.002	0.000	0.000	0.000	0.000
276	A	307	LYS	1	0.940	0.967	39.286	0.134	0.134	0.000	0.000	0.000	0.000
277	A	308	ARG	1	0.904	0.939	36.093	0.197	0.197	0.000	0.000	0.000	0.000
278	A	309	LEU	0	-0.015	0.002	33.899	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	310	LEU	0	-0.021	0.003	30.371	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	311	THR	0	0.049	0.007	29.408	0.002	0.002	0.000	0.000	0.000	0.000
281	A	312	ARG	1	0.848	0.919	22.341	0.422	0.422	0.000	0.000	0.000	0.000
282	A	313	ALA	0	-0.023	-0.002	23.285	0.006	0.006	0.000	0.000	0.000	0.000
283	A	314	GLY	0	0.003	0.007	24.680	0.000	0.000	0.000	0.000	0.000	0.000
284	A	315	ALA	0	0.025	0.000	27.645	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	316	GLY	0	-0.032	-0.019	29.765	0.013	0.013	0.000	0.000	0.000	0.000
286	A	317	ALA	0	-0.037	0.003	24.751	0.003	0.003	0.000	0.000	0.000	0.000
287	A	318	SER	0	-0.032	-0.045	24.193	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	319	PRO	0	0.033	-0.004	20.636	-0.031	-0.031	0.000	0.000	0.000	0.000
289	A	320	ALA	0	-0.010	-0.006	19.537	-0.063	-0.063	0.000	0.000	0.000	0.000
290	A	321	ALA	0	-0.035	-0.005	19.466	-0.025	-0.025	0.000	0.000	0.000	0.000
291	A	322	ALA	0	0.045	0.035	19.356	-0.026	-0.026	0.000	0.000	0.000	0.000
292	A	323	ARG	1	0.831	0.920	12.196	0.959	0.959	0.000	0.000	0.000	0.000
293	A	324	VAL	0	-0.069	-0.026	14.525	-0.104	-0.104	0.000	0.000	0.000	0.000
294	A	325	SER	0	-0.046	-0.046	16.516	0.106	0.106	0.000	0.000	0.000	0.000
295	A	326	ARG	1	0.770	0.852	14.278	0.675	0.675	0.000	0.000	0.000	0.000
296	A	327	ILE	0	-0.045	-0.009	17.805	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	328	PRO	0	0.048	0.023	21.118	0.006	0.006	0.000	0.000	0.000	0.000
298	A	329	SER	0	0.064	0.034	24.343	0.014	0.014	0.000	0.000	0.000	0.000
299	A	330	GLY	0	-0.008	-0.005	27.045	0.003	0.003	0.000	0.000	0.000	0.000
300	A	331	HIS	0	-0.045	-0.035	25.001	0.020	0.020	0.000	0.000	0.000	0.000
301	A	332	PRO	0	-0.022	-0.008	24.915	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	333	GLU	-1	-0.748	-0.864	19.308	-0.587	-0.587	0.000	0.000	0.000	0.000
303	A	334	GLY	0	0.023	-0.008	22.982	0.032	0.032	0.000	0.000	0.000	0.000
304	A	335	TYR	0	0.025	0.009	22.885	-0.018	-0.018	0.000	0.000	0.000	0.000
305	A	336	LEU	0	0.008	-0.004	20.342	0.004	0.004	0.000	0.000	0.000	0.000
306	A	337	GLU	-1	-0.817	-0.900	18.461	-0.387	-0.387	0.000	0.000	0.000	0.000
307	A	338	GLY	0	0.012	0.016	18.253	-0.046	-0.046	0.000	0.000	0.000	0.000
308	A	339	PHE	0	-0.016	-0.038	18.888	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	340	ALA	0	-0.007	-0.008	14.685	0.029	0.029	0.000	0.000	0.000	0.000
310	A	341	ASN	0	-0.019	0.020	14.311	-0.115	-0.115	0.000	0.000	0.000	0.000
311	A	342	ILE	0	-0.023	-0.002	14.439	-0.036	-0.036	0.000	0.000	0.000	0.000
312	A	343	TYR	0	-0.013	-0.054	12.606	0.046	0.046	0.000	0.000	0.000	0.000
313	A	344	SER	0	0.021	-0.011	10.097	0.029	0.029	0.000	0.000	0.000	0.000
314	A	345	GLU	-1	-0.814	-0.835	9.473	-1.092	-1.092	0.000	0.000	0.000	0.000
315	A	346	ALA	0	0.032	0.007	10.659	0.001	0.001	0.000	0.000	0.000	0.000
316	A	347	ALA	0	0.005	0.008	7.012	0.283	0.283	0.000	0.000	0.000	0.000
317	A	348	ARG	1	0.924	0.938	6.167	1.907	1.907	0.000	0.000	0.000	0.000
318	A	349	ALA	0	-0.012	0.001	7.238	-0.192	-0.192	0.000	0.000	0.000	0.000
319	A	350	ILE	0	0.007	-0.001	7.104	0.174	0.174	0.000	0.000	0.000	0.000
320	A	351	TYR	0	-0.058	-0.041	3.144	-3.270	0.647	0.961	-1.413	-3.465	-0.011
321	A	352	ALA	0	-0.019	-0.008	4.584	0.023	0.126	-0.001	-0.012	-0.090	0.000
322	A	353	LYS	1	0.821	0.905	6.299	-0.900	-0.900	0.000	0.000	0.000	0.000
323	A	354	ARG	1	0.764	0.881	2.273	-20.300	-17.641	1.724	-1.582	-2.801	0.021
324	A	355	ASN	0	-0.053	-0.036	6.380	-0.467	-0.467	0.000	0.000	0.000	0.000
325	A	356	GLY	0	0.029	0.011	7.919	-0.175	-0.175	0.000	0.000	0.000	0.000
326	A	357	GLY	0	0.007	0.009	8.665	-0.271	-0.271	0.000	0.000	0.000	0.000
327	A	358	LYS	1	0.915	0.950	9.694	0.370	0.370	0.000	0.000	0.000	0.000
328	A	359	ALA	0	0.029	0.019	9.469	-0.261	-0.261	0.000	0.000	0.000	0.000
329	A	360	ASP	-1	-0.857	-0.935	9.461	-1.312	-1.312	0.000	0.000	0.000	0.000
330	A	361	PRO	0	0.032	0.010	11.161	0.128	0.128	0.000	0.000	0.000	0.000
331	A	362	SER	0	-0.037	-0.015	13.827	0.127	0.127	0.000	0.000	0.000	0.000
332	A	363	VAL	0	-0.104	-0.044	10.569	0.005	0.005	0.000	0.000	0.000	0.000
333	A	364	ILE	0	0.032	0.007	13.923	0.118	0.118	0.000	0.000	0.000	0.000
334	A	365	TYR	0	-0.040	-0.035	14.041	0.020	0.020	0.000	0.000	0.000	0.000
335	A	366	PRO	0	0.016	0.032	17.631	0.023	0.023	0.000	0.000	0.000	0.000
336	A	367	THR	0	0.078	0.038	20.003	0.049	0.049	0.000	0.000	0.000	0.000
337	A	368	ILE	0	0.067	0.034	21.753	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	369	ASP	-1	-0.867	-0.952	24.228	0.044	0.044	0.000	0.000	0.000	0.000
339	A	370	ASP	-1	-0.854	-0.910	23.854	-0.098	-0.098	0.000	0.000	0.000	0.000
340	A	371	GLY	0	0.005	-0.010	25.735	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	372	MET	0	-0.053	-0.025	27.398	0.008	0.008	0.000	0.000	0.000	0.000
342	A	373	ARG	1	0.918	0.946	26.573	0.043	0.043	0.000	0.000	0.000	0.000
343	A	374	GLY	0	-0.006	0.002	30.023	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	375	MET	0	-0.002	0.000	31.137	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	376	THR	0	-0.062	-0.026	33.595	0.005	0.005	0.000	0.000	0.000	0.000
346	A	377	PHE	0	0.023	0.002	34.571	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	378	VAL	0	0.059	0.019	34.992	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	379	ASP	-1	-0.910	-0.944	37.432	0.025	0.025	0.000	0.000	0.000	0.000
349	A	380	ALA	0	-0.008	-0.009	39.442	0.000	0.000	0.000	0.000	0.000	0.000
350	A	381	CYS	0	-0.025	0.002	39.456	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	382	VAL	0	0.056	0.032	41.547	0.000	0.000	0.000	0.000	0.000	0.000
352	A	383	ARG	1	0.879	0.927	41.811	-0.014	-0.014	0.000	0.000	0.000	0.000
353	A	384	SER	0	-0.056	-0.062	44.921	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	385	SER	0	0.052	0.032	46.140	0.000	0.000	0.000	0.000	0.000	0.000
355	A	386	GLU	-1	-0.903	-0.937	47.875	0.007	0.007	0.000	0.000	0.000	0.000
356	A	387	ARG	1	0.804	0.903	48.597	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	388	ASN	0	-0.044	-0.036	51.418	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	389	GLY	0	0.074	0.064	49.073	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	390	ALA	0	-0.068	-0.025	49.763	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	391	TRP	0	0.016	0.030	44.692	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	392	ILE	0	-0.056	-0.018	42.924	0.005	0.005	0.000	0.000	0.000	0.000
362	A	393	LYS	1	0.967	0.994	39.739	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLN)