FMO DATABASE

FMODB ID: 164VZ

Calculation Name: 3GMS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GMS

Chain ID: A

ChEMBL ID:

UniProt ID: Q4L0W4

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5119166.917394
FMO2-HF: Nuclear repulsion	4991304.30148
FMO2-HF: Total energy	-127862.615914
FMO2-MP2: Total energy	-128242.244043

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-6.928	-1.887	2.474	-3.209	-4.306	0.001

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / 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	A	2	HIS	0	-0.015	-0.019	2.554	-4.280	-0.360	0.907	-2.143	-2.684	0.015
4	A	3	GLY	0	0.007	0.007	5.930	-0.149	-0.149	0.000	0.000	0.000	0.000
5	A	4	LYS	1	0.918	0.966	9.666	0.586	0.586	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.017	-0.010	12.216	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.021	0.009	15.277	0.034	0.034	0.000	0.000	0.000	0.000
8	A	7	GLN	0	-0.044	-0.036	15.452	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.009	0.004	19.465	0.005	0.005	0.000	0.000	0.000	0.000
10	A	9	HIS	0	0.025	-0.023	17.695	0.009	0.009	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.896	0.946	22.917	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.049	0.040	26.768	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.017	0.002	29.375	0.006	0.006	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.021	-0.016	31.200	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	14	PRO	0	0.030	0.014	28.354	0.003	0.003	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.921	0.946	27.707	0.033	0.033	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.848	-0.906	29.159	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.056	-0.036	26.426	0.003	0.003	0.000	0.000	0.000	0.000
19	A	18	LEU	0	-0.030	0.000	23.405	0.005	0.005	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.075	-0.050	19.610	0.007	0.007	0.000	0.000	0.000	0.000
21	A	20	VAL	0	0.010	0.004	17.034	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.802	-0.865	14.364	0.093	0.093	0.000	0.000	0.000	0.000
23	A	22	TYR	0	0.021	-0.014	9.616	-0.123	-0.123	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.867	0.945	8.827	0.506	0.506	0.000	0.000	0.000	0.000
25	A	24	ASN	0	0.032	0.014	2.401	-2.082	-1.045	1.568	-1.062	-1.543	-0.014
26	A	25	ILE	0	-0.035	-0.023	4.665	0.131	0.215	-0.001	-0.004	-0.079	0.000
27	A	26	GLU	-1	-0.818	-0.893	5.499	-0.419	-0.419	0.000	0.000	0.000	0.000
28	A	27	PRO	0	-0.008	-0.015	7.603	-0.133	-0.133	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.048	-0.009	9.925	0.055	0.055	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.813	0.889	13.003	0.213	0.213	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.869	-0.938	16.159	-0.100	-0.100	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.015	-0.014	19.204	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.779	-0.882	14.757	-0.222	-0.222	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.014	-0.009	17.897	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	34	PHE	0	-0.017	-0.011	10.087	0.013	0.013	0.000	0.000	0.000	0.000
36	A	35	VAL	0	0.003	-0.006	15.312	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.868	0.914	14.094	0.565	0.565	0.000	0.000	0.000	0.000
38	A	37	MET	0	-0.076	-0.023	16.189	0.053	0.053	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.039	-0.009	19.067	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	39	VAL	0	0.011	0.000	21.895	0.013	0.013	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.801	0.860	18.467	0.276	0.276	0.000	0.000	0.000	0.000
42	A	41	PRO	0	-0.048	-0.004	25.352	0.002	0.002	0.000	0.000	0.000	0.000
43	A	42	ILE	0	-0.002	0.001	27.370	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	43	ASN	0	-0.065	-0.034	29.587	0.010	0.010	0.000	0.000	0.000	0.000
45	A	44	PRO	0	0.055	0.006	31.435	0.001	0.001	0.000	0.000	0.000	0.000
46	A	45	SER	0	0.041	0.011	31.774	0.004	0.004	0.000	0.000	0.000	0.000
47	A	46	ASP	-1	-0.793	-0.894	27.394	-0.096	-0.096	0.000	0.000	0.000	0.000
48	A	47	LEU	0	0.009	-0.003	28.161	0.002	0.002	0.000	0.000	0.000	0.000
49	A	48	ILE	0	0.003	0.013	30.421	0.006	0.006	0.000	0.000	0.000	0.000
50	A	49	PRO	0	-0.018	0.001	27.501	0.007	0.007	0.000	0.000	0.000	0.000
51	A	50	ILE	0	0.012	0.017	26.374	0.007	0.007	0.000	0.000	0.000	0.000
52	A	51	THR	0	-0.021	-0.028	28.560	0.009	0.009	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.035	0.013	31.030	0.005	0.005	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.042	-0.015	32.099	0.003	0.003	0.000	0.000	0.000	0.000
55	A	54	TYR	0	-0.021	-0.022	31.176	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.053	0.024	30.473	0.000	0.000	0.000	0.000	0.000	0.000
57	A	56	HIS	0	0.002	-0.006	30.147	0.003	0.003	0.000	0.000	0.000	0.000
58	A	57	ARG	1	0.862	0.949	29.376	0.030	0.030	0.000	0.000	0.000	0.000
59	A	58	ILE	0	-0.039	-0.019	25.689	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	59	PRO	0	0.032	0.019	22.904	0.006	0.006	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.027	0.009	22.859	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	61	PRO	0	0.003	-0.003	18.147	0.011	0.011	0.000	0.000	0.000	0.000
63	A	62	ASN	0	-0.039	-0.027	20.328	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	63	ILE	0	0.042	0.033	15.564	0.002	0.002	0.000	0.000	0.000	0.000
65	A	64	PRO	0	-0.011	0.003	20.104	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.029	0.015	22.156	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	66	TYR	0	-0.021	-0.019	23.717	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.749	-0.887	26.233	-0.106	-0.106	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.018	0.006	24.291	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.020	0.002	24.168	0.005	0.005	0.000	0.000	0.000	0.000
71	A	70	GLY	0	0.065	0.016	20.450	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	71	ILE	0	-0.010	0.009	18.381	0.034	0.034	0.000	0.000	0.000	0.000
73	A	72	VAL	0	0.001	0.005	17.917	-0.046	-0.046	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.783	-0.856	13.342	-0.650	-0.650	0.000	0.000	0.000	0.000
75	A	74	ASN	0	-0.003	-0.005	11.385	0.066	0.066	0.000	0.000	0.000	0.000
76	A	75	VAL	0	-0.001	-0.004	14.825	0.020	0.020	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.023	0.024	15.990	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	77	ALA	0	-0.014	-0.016	17.308	0.003	0.003	0.000	0.000	0.000	0.000
79	A	78	PHE	0	-0.021	-0.018	19.357	0.011	0.011	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.025	0.013	20.533	0.008	0.008	0.000	0.000	0.000	0.000
81	A	80	SER	0	0.019	0.004	21.867	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	81	ARG	1	0.933	0.935	15.133	0.282	0.282	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.884	-0.926	21.332	-0.180	-0.180	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.067	-0.026	21.899	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	84	ILE	0	0.002	-0.005	16.785	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	85	GLY	0	-0.024	-0.016	19.384	0.026	0.026	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.853	0.932	20.935	0.223	0.223	0.000	0.000	0.000	0.000
88	A	87	ARG	1	0.835	0.905	22.365	0.162	0.162	0.000	0.000	0.000	0.000
89	A	88	VAL	0	-0.021	-0.017	21.967	0.021	0.021	0.000	0.000	0.000	0.000
90	A	89	LEU	0	0.031	0.018	23.835	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	90	PRO	0	-0.031	-0.013	19.979	0.013	0.013	0.000	0.000	0.000	0.000
92	A	91	LEU	0	0.007	0.008	21.902	0.006	0.006	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.803	0.909	23.949	0.074	0.074	0.000	0.000	0.000	0.000
94	A	93	GLY	0	0.059	0.037	20.691	0.007	0.007	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.838	-0.902	14.199	-0.254	-0.254	0.000	0.000	0.000	0.000
96	A	95	GLY	0	0.031	0.032	19.009	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	96	THR	0	0.010	-0.039	18.918	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	97	TRP	0	-0.025	-0.006	20.067	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	98	GLN	0	0.012	-0.022	14.447	0.010	0.010	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.831	-0.888	12.237	-0.824	-0.824	0.000	0.000	0.000	0.000
101	A	100	TYR	0	-0.036	-0.038	10.566	-0.073	-0.073	0.000	0.000	0.000	0.000
102	A	101	VAL	0	-0.036	0.000	13.993	0.039	0.039	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.770	0.876	12.121	0.216	0.216	0.000	0.000	0.000	0.000
104	A	103	THR	0	-0.012	-0.028	16.289	0.042	0.042	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.008	-0.013	19.570	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.034	-0.004	21.965	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.863	-0.906	23.626	-0.099	-0.099	0.000	0.000	0.000	0.000
108	A	107	PHE	0	-0.031	-0.024	25.240	0.009	0.009	0.000	0.000	0.000	0.000
109	A	108	VAL	0	0.010	0.016	22.226	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	109	VAL	0	0.003	0.011	24.998	0.011	0.011	0.000	0.000	0.000	0.000
111	A	110	PRO	0	-0.010	-0.016	27.198	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	111	ILE	0	-0.016	-0.006	27.879	0.013	0.013	0.000	0.000	0.000	0.000
113	A	112	PRO	0	0.017	0.022	29.320	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.848	-0.946	29.564	-0.172	-0.172	0.000	0.000	0.000	0.000
115	A	114	SER	0	-0.038	-0.005	32.241	0.003	0.003	0.000	0.000	0.000	0.000
116	A	115	ILE	0	-0.034	-0.006	32.500	0.006	0.006	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.745	-0.839	31.383	-0.143	-0.143	0.000	0.000	0.000	0.000
118	A	117	ASP	-1	-0.758	-0.868	26.338	-0.211	-0.211	0.000	0.000	0.000	0.000
119	A	118	PHE	0	0.008	-0.011	28.343	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.043	-0.036	30.808	0.011	0.011	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.029	0.005	29.026	0.005	0.005	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.052	-0.024	27.377	0.003	0.003	0.000	0.000	0.000	0.000
123	A	122	GLN	0	-0.079	-0.063	28.590	0.012	0.012	0.000	0.000	0.000	0.000
124	A	123	MET	0	0.013	0.014	31.068	0.012	0.012	0.000	0.000	0.000	0.000
125	A	124	TYR	0	0.015	0.014	27.967	0.008	0.008	0.000	0.000	0.000	0.000
126	A	125	ILE	0	-0.022	-0.013	29.746	0.008	0.008	0.000	0.000	0.000	0.000
127	A	126	ASN	0	-0.059	-0.027	33.026	0.012	0.012	0.000	0.000	0.000	0.000
128	A	127	PRO	0	0.071	0.024	34.807	0.006	0.006	0.000	0.000	0.000	0.000
129	A	128	LEU	0	0.005	0.024	33.788	0.004	0.004	0.000	0.000	0.000	0.000
130	A	129	THR	0	0.004	-0.012	36.241	0.005	0.005	0.000	0.000	0.000	0.000
131	A	130	ALA	0	0.019	0.027	38.506	0.004	0.004	0.000	0.000	0.000	0.000
132	A	131	TRP	0	0.104	0.041	40.145	0.003	0.003	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.003	0.022	38.605	0.003	0.003	0.000	0.000	0.000	0.000
134	A	133	THR	0	-0.013	-0.029	41.711	0.004	0.004	0.000	0.000	0.000	0.000
135	A	134	CYS	0	-0.044	-0.019	43.949	0.003	0.003	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.033	-0.034	44.117	0.002	0.002	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.813	-0.879	42.401	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	137	THR	0	-0.069	-0.044	43.446	0.001	0.001	0.000	0.000	0.000	0.000
139	A	138	LEU	0	-0.001	-0.004	45.962	0.002	0.002	0.000	0.000	0.000	0.000
140	A	139	ASN	0	-0.067	-0.017	48.508	0.000	0.000	0.000	0.000	0.000	0.000
141	A	140	LEU	0	0.012	0.027	49.424	0.001	0.001	0.000	0.000	0.000	0.000
142	A	141	GLN	0	-0.061	-0.039	52.016	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.851	0.913	54.996	0.034	0.034	0.000	0.000	0.000	0.000
144	A	143	ASN	0	-0.034	-0.037	56.691	0.000	0.000	0.000	0.000	0.000	0.000
145	A	144	ASP	-1	-0.831	-0.885	54.854	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	145	VAL	0	-0.037	-0.034	55.617	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	146	LEU	0	0.004	0.018	48.571	0.001	0.001	0.000	0.000	0.000	0.000
148	A	147	LEU	0	0.017	0.005	52.707	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	148	VAL	0	0.030	0.010	46.436	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	149	ASN	0	0.032	0.014	47.351	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	150	ALA	0	0.025	0.000	44.487	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	151	CYS	0	-0.004	0.027	44.822	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	152	GLY	0	0.012	-0.002	45.685	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	153	SER	0	-0.025	-0.018	40.719	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	154	ALA	0	0.009	-0.006	37.850	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	ILE	0	0.051	0.026	38.884	0.000	0.000	0.000	0.000	0.000	0.000
157	A	156	GLY	0	0.035	0.028	40.643	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	HIS	1	0.843	0.900	42.533	0.057	0.057	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.009	0.013	38.126	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	159	PHE	0	0.063	0.014	42.852	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	ALA	0	-0.012	-0.001	45.683	0.002	0.002	0.000	0.000	0.000	0.000
162	A	161	GLN	0	0.032	0.032	42.768	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	LEU	0	0.013	-0.003	42.766	0.001	0.001	0.000	0.000	0.000	0.000
164	A	163	SER	0	-0.047	-0.024	46.854	0.002	0.002	0.000	0.000	0.000	0.000
165	A	164	GLN	0	-0.018	-0.004	50.110	0.002	0.002	0.000	0.000	0.000	0.000
166	A	165	ILE	0	-0.063	-0.037	44.907	0.001	0.001	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.020	-0.013	46.424	0.000	0.000	0.000	0.000	0.000	0.000
168	A	167	ASN	0	-0.042	0.006	50.616	0.004	0.004	0.000	0.000	0.000	0.000
169	A	168	PHE	0	0.084	0.044	48.603	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	ARG	1	0.854	0.910	54.108	0.027	0.027	0.000	0.000	0.000	0.000
171	A	170	LEU	0	-0.028	-0.003	49.352	0.001	0.001	0.000	0.000	0.000	0.000
172	A	171	ILE	0	-0.025	-0.005	53.191	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.024	0.002	50.616	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	VAL	0	0.020	0.019	50.647	0.002	0.002	0.000	0.000	0.000	0.000
175	A	174	THR	0	-0.067	-0.046	49.100	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	175	ARG	1	0.948	0.991	45.827	0.032	0.032	0.000	0.000	0.000	0.000
177	A	176	ASN	0	0.019	-0.007	48.696	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	177	ASN	0	0.043	0.040	51.527	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	178	LYS	1	0.964	0.995	46.909	0.039	0.039	0.000	0.000	0.000	0.000
180	A	179	HIS	0	0.002	-0.006	43.593	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	180	THR	0	0.054	0.027	48.815	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	181	GLU	-1	-0.777	-0.858	51.513	-0.043	-0.043	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.857	-0.929	46.455	-0.054	-0.054	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.018	-0.015	46.813	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	184	LEU	0	0.026	0.021	49.845	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	ARG	1	0.799	0.879	50.525	0.048	0.048	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.074	-0.033	45.257	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	187	GLY	0	0.023	0.014	49.354	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	188	ALA	0	-0.034	-0.018	51.087	0.001	0.001	0.000	0.000	0.000	0.000
190	A	189	ALA	0	-0.001	0.006	52.780	0.001	0.001	0.000	0.000	0.000	0.000
191	A	190	TYR	0	0.013	0.000	55.539	0.001	0.001	0.000	0.000	0.000	0.000
192	A	191	VAL	0	-0.028	-0.021	52.402	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	192	ILE	0	0.023	0.021	54.889	0.001	0.001	0.000	0.000	0.000	0.000
194	A	193	ASP	-1	-0.793	-0.874	54.276	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	194	THR	0	0.037	-0.024	53.283	0.001	0.001	0.000	0.000	0.000	0.000
196	A	195	SER	0	-0.132	-0.078	54.653	0.001	0.001	0.000	0.000	0.000	0.000
197	A	196	THR	0	-0.071	-0.039	56.503	0.001	0.001	0.000	0.000	0.000	0.000
198	A	197	ALA	0	-0.005	0.001	58.949	0.001	0.001	0.000	0.000	0.000	0.000
199	A	198	PRO	0	0.019	0.020	59.130	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	199	LEU	0	0.024	0.016	54.583	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	200	TYR	0	0.011	0.000	58.618	0.000	0.000	0.000	0.000	0.000	0.000
202	A	201	GLU	-1	-0.885	-0.954	60.854	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	202	THR	0	-0.026	-0.021	60.279	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	VAL	0	0.002	-0.010	57.606	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	204	MET	0	-0.012	0.023	60.762	0.000	0.000	0.000	0.000	0.000	0.000
206	A	205	GLU	-1	-0.941	-0.958	64.241	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	206	LEU	0	-0.044	-0.018	59.433	0.000	0.000	0.000	0.000	0.000	0.000
208	A	207	THR	0	-0.044	-0.040	60.925	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	208	ASN	0	-0.046	-0.019	63.965	0.001	0.001	0.000	0.000	0.000	0.000
210	A	209	GLY	0	0.014	0.005	66.628	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	ILE	0	-0.072	-0.028	63.669	0.001	0.001	0.000	0.000	0.000	0.000
212	A	211	GLY	0	0.078	0.037	61.856	0.001	0.001	0.000	0.000	0.000	0.000
213	A	212	ALA	0	-0.040	-0.034	56.891	0.000	0.000	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.770	-0.856	56.507	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	214	ALA	0	0.032	0.009	51.887	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	ALA	0	-0.010	-0.002	51.446	0.000	0.000	0.000	0.000	0.000	0.000
217	A	216	ILE	0	0.011	0.015	44.910	0.000	0.000	0.000	0.000	0.000	0.000
218	A	217	ASP	-1	-0.755	-0.868	46.819	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	218	SER	0	0.024	-0.001	42.712	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	219	ILE	0	-0.101	-0.050	43.187	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	220	GLY	0	0.082	0.047	45.776	0.002	0.002	0.000	0.000	0.000	0.000
222	A	221	GLY	0	0.008	0.007	47.713	0.000	0.000	0.000	0.000	0.000	0.000
223	A	222	PRO	0	-0.020	-0.027	50.350	0.000	0.000	0.000	0.000	0.000	0.000
224	A	223	ASP	-1	-0.787	-0.895	50.070	-0.025	-0.025	0.000	0.000	0.000	0.000
225	A	224	GLY	0	0.007	0.005	50.296	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	225	ASN	0	0.007	-0.005	51.094	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.842	-0.913	54.410	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	227	LEU	0	-0.038	-0.003	50.332	0.000	0.000	0.000	0.000	0.000	0.000
229	A	228	ALA	0	-0.012	-0.010	53.316	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	PHE	0	-0.023	-0.030	54.865	0.001	0.001	0.000	0.000	0.000	0.000
231	A	230	SER	0	-0.027	-0.016	56.949	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	LEU	0	-0.065	-0.023	53.957	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	232	ARG	1	0.831	0.917	58.432	0.024	0.024	0.000	0.000	0.000	0.000
234	A	233	PRO	0	0.039	0.001	60.038	0.000	0.000	0.000	0.000	0.000	0.000
235	A	234	ASN	0	-0.057	-0.037	59.213	0.000	0.000	0.000	0.000	0.000	0.000
236	A	235	GLY	0	0.055	0.049	57.387	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	236	HIS	0	-0.076	-0.053	49.913	0.001	0.001	0.000	0.000	0.000	0.000
238	A	237	PHE	0	0.012	0.005	49.548	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	238	LEU	0	0.023	0.013	44.559	0.001	0.001	0.000	0.000	0.000	0.000
240	A	239	THR	0	-0.017	-0.005	44.387	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	240	ILE	0	0.007	-0.005	40.723	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	241	GLY	0	-0.055	-0.028	39.804	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	242	LEU	0	-0.023	-0.010	41.089	0.002	0.002	0.000	0.000	0.000	0.000
244	A	243	LEU	0	-0.025	-0.020	39.858	0.001	0.001	0.000	0.000	0.000	0.000
245	A	244	SER	0	-0.039	-0.023	42.762	0.001	0.001	0.000	0.000	0.000	0.000
246	A	245	GLY	0	-0.016	-0.005	43.052	0.002	0.002	0.000	0.000	0.000	0.000
247	A	246	ILE	0	-0.041	-0.020	44.043	0.002	0.002	0.000	0.000	0.000	0.000
248	A	247	GLN	0	0.043	0.017	44.175	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	248	VAL	0	0.017	0.031	48.045	0.000	0.000	0.000	0.000	0.000	0.000
250	A	249	ASN	0	0.010	-0.004	50.978	0.001	0.001	0.000	0.000	0.000	0.000
251	A	250	TRP	0	0.014	-0.020	46.799	0.000	0.000	0.000	0.000	0.000	0.000
252	A	251	ALA	0	0.041	0.028	53.179	0.000	0.000	0.000	0.000	0.000	0.000
253	A	252	GLU	-1	-0.868	-0.917	56.360	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	253	ILE	0	0.032	0.018	53.118	0.000	0.000	0.000	0.000	0.000	0.000
255	A	254	VAL	0	0.029	0.025	55.313	0.000	0.000	0.000	0.000	0.000	0.000
256	A	255	THR	0	-0.036	-0.042	57.997	0.000	0.000	0.000	0.000	0.000	0.000
257	A	256	LYS	1	0.823	0.906	60.899	0.012	0.012	0.000	0.000	0.000	0.000
258	A	257	ALA	0	0.037	0.017	58.932	0.000	0.000	0.000	0.000	0.000	0.000
259	A	258	LYS	1	0.804	0.915	60.559	0.012	0.012	0.000	0.000	0.000	0.000
260	A	259	VAL	0	-0.006	0.008	55.430	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	260	HIS	0	-0.027	-0.006	53.660	0.001	0.001	0.000	0.000	0.000	0.000
262	A	261	ALA	0	0.014	0.002	51.427	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	262	ASN	0	-0.030	-0.007	46.748	0.000	0.000	0.000	0.000	0.000	0.000
264	A	263	ILE	0	0.004	0.005	41.637	0.000	0.000	0.000	0.000	0.000	0.000
265	A	264	PHE	0	0.050	0.024	38.296	0.000	0.000	0.000	0.000	0.000	0.000
266	A	265	HIS	0	-0.002	-0.008	36.258	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	266	LEU	0	0.062	0.034	33.060	0.001	0.001	0.000	0.000	0.000	0.000
268	A	267	ARG	1	0.796	0.888	31.346	0.030	0.030	0.000	0.000	0.000	0.000
269	A	268	HIS	0	0.052	0.041	33.322	0.002	0.002	0.000	0.000	0.000	0.000
270	A	269	TRP	0	0.075	0.021	35.656	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	270	ASN	0	-0.022	-0.029	30.710	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	271	ASP	-1	-0.890	-0.947	31.562	-0.054	-0.054	0.000	0.000	0.000	0.000
273	A	272	GLU	-1	-0.946	-0.963	34.345	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	273	VAL	0	-0.038	-0.013	35.470	0.001	0.001	0.000	0.000	0.000	0.000
275	A	274	SER	0	0.013	0.010	35.387	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	275	PRO	0	0.080	0.014	30.715	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	276	TYR	0	-0.049	-0.033	32.807	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	277	LYS	1	0.883	0.930	35.279	0.045	0.045	0.000	0.000	0.000	0.000
279	A	278	TRP	0	-0.016	0.007	28.167	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	279	GLN	0	-0.033	-0.039	28.575	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	280	GLU	-1	-0.811	-0.865	33.458	-0.077	-0.077	0.000	0.000	0.000	0.000
282	A	281	THR	0	-0.051	-0.036	36.703	0.001	0.001	0.000	0.000	0.000	0.000
283	A	282	PHE	0	0.026	0.000	31.001	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	283	ARG	1	0.840	0.905	32.801	0.089	0.089	0.000	0.000	0.000	0.000
285	A	284	HIS	0	-0.018	0.002	36.253	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	285	LEU	0	-0.005	-0.009	35.595	0.001	0.001	0.000	0.000	0.000	0.000
287	A	286	ILE	0	-0.019	-0.014	32.286	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	287	ARG	1	0.859	0.915	36.676	0.091	0.091	0.000	0.000	0.000	0.000
289	A	288	LEU	0	-0.030	-0.004	40.350	0.002	0.002	0.000	0.000	0.000	0.000
290	A	289	VAL	0	-0.021	-0.006	36.493	0.001	0.001	0.000	0.000	0.000	0.000
291	A	290	GLU	-1	-0.835	-0.913	36.975	-0.099	-0.099	0.000	0.000	0.000	0.000
292	A	291	ASN	0	-0.056	-0.024	40.113	0.000	0.000	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.931	-0.969	42.500	-0.072	-0.072	0.000	0.000	0.000	0.000
294	A	293	GLN	0	-0.040	-0.018	43.769	0.000	0.000	0.000	0.000	0.000	0.000
295	A	294	LEU	0	-0.027	-0.008	39.965	0.003	0.003	0.000	0.000	0.000	0.000
296	A	295	ARG	1	0.917	0.971	40.094	0.064	0.064	0.000	0.000	0.000	0.000
297	A	296	PHE	0	0.034	0.008	34.422	0.005	0.005	0.000	0.000	0.000	0.000
298	A	297	MET	0	-0.048	-0.009	36.908	0.003	0.003	0.000	0.000	0.000	0.000
299	A	298	LYS	1	1.002	1.005	36.548	0.066	0.066	0.000	0.000	0.000	0.000
300	A	299	VAL	0	0.040	0.016	33.013	0.003	0.003	0.000	0.000	0.000	0.000
301	A	300	HIS	0	-0.045	0.001	35.006	0.001	0.001	0.000	0.000	0.000	0.000
302	A	301	SER	0	0.005	-0.013	33.203	0.002	0.002	0.000	0.000	0.000	0.000
303	A	302	THR	0	-0.013	-0.010	28.769	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	303	TYR	0	0.012	0.013	26.942	0.007	0.007	0.000	0.000	0.000	0.000
305	A	304	GLU	-1	-0.745	-0.848	20.839	-0.291	-0.291	0.000	0.000	0.000	0.000
306	A	305	LEU	0	-0.034	-0.008	16.980	0.019	0.019	0.000	0.000	0.000	0.000
307	A	306	ALA	0	-0.013	-0.016	19.462	0.018	0.018	0.000	0.000	0.000	0.000
308	A	307	ASP	-1	-0.879	-0.937	21.074	-0.128	-0.128	0.000	0.000	0.000	0.000
309	A	308	VAL	0	0.004	-0.009	22.738	0.016	0.016	0.000	0.000	0.000	0.000
310	A	309	LYS	1	0.817	0.914	25.121	0.032	0.032	0.000	0.000	0.000	0.000
311	A	310	ALA	0	0.017	0.017	27.644	0.007	0.007	0.000	0.000	0.000	0.000
312	A	311	ALA	0	0.010	0.010	27.749	0.004	0.004	0.000	0.000	0.000	0.000
313	A	312	VAL	0	-0.002	-0.017	27.840	0.003	0.003	0.000	0.000	0.000	0.000
314	A	313	ASP	-1	-0.886	-0.927	30.542	-0.041	-0.041	0.000	0.000	0.000	0.000
315	A	314	VAL	0	0.004	-0.005	33.199	0.004	0.004	0.000	0.000	0.000	0.000
316	A	315	VAL	0	-0.070	-0.042	32.238	0.001	0.001	0.000	0.000	0.000	0.000
317	A	316	GLN	0	-0.045	-0.031	33.305	0.003	0.003	0.000	0.000	0.000	0.000
318	A	317	SER	0	-0.010	0.013	36.484	0.006	0.006	0.000	0.000	0.000	0.000
319	A	318	ALA	0	0.029	0.012	39.159	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	319	GLU	-1	-0.938	-0.977	42.707	-0.038	-0.038	0.000	0.000	0.000	0.000
321	A	320	LYS	1	0.780	0.913	36.053	0.070	0.070	0.000	0.000	0.000	0.000
322	A	321	THR	0	0.016	0.006	40.793	0.000	0.000	0.000	0.000	0.000	0.000
323	A	322	LYS	1	0.790	0.863	40.219	0.049	0.049	0.000	0.000	0.000	0.000
324	A	323	GLY	0	0.032	0.017	38.407	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	324	LYS	1	0.824	0.932	32.273	0.098	0.098	0.000	0.000	0.000	0.000
326	A	325	VAL	0	0.021	0.018	30.184	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	326	PHE	0	0.007	-0.018	28.039	0.001	0.001	0.000	0.000	0.000	0.000
328	A	327	LEU	0	0.015	0.016	23.330	0.004	0.004	0.000	0.000	0.000	0.000
329	A	328	THR	0	-0.027	-0.035	23.830	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	329	SER	0	-0.031	-0.019	18.308	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	330	TYR	0	-0.051	-0.025	19.420	-0.035	-0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)