FMO DATABASE

FMODB ID: 2LJ7R

Calculation Name: 4FRW-A-Xray372

Preferred Name: Nectin-4

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4FRW

Chain ID: A

ChEMBL ID: CHEMBL3712928

UniProt ID: Q96NY8

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	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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2017387.94948
FMO2-HF: Nuclear repulsion	1936737.061157
FMO2-HF: Total energy	-80650.888324
FMO2-MP2: Total energy	-80887.075738

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:32:GLY)

Summations of interaction energy for fragment #1(A:32:GLY)

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.
-6.936	-2.824	0.797	-2.446	-2.466	-0.015

Interaction energy analysis for fragmet #1(A:32:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.001

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	34	LEU	0	-0.037	-0.036	3.799	-0.746	0.297	-0.018	-0.591	-0.435	0.002
4	A	35	GLU	-1	-0.793	-0.845	7.129	0.883	0.883	0.000	0.000	0.000	0.000
5	A	36	THR	0	-0.017	-0.049	9.291	-0.097	-0.097	0.000	0.000	0.000	0.000
6	A	37	SER	0	-0.045	-0.023	13.018	0.073	0.073	0.000	0.000	0.000	0.000
7	A	38	ASP	-1	-0.884	-0.931	16.327	0.048	0.048	0.000	0.000	0.000	0.000
8	A	39	VAL	0	-0.037	-0.042	18.300	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	40	VAL	0	-0.022	0.015	20.259	0.013	0.013	0.000	0.000	0.000	0.000
10	A	41	THR	0	0.003	-0.013	22.719	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	42	VAL	0	0.005	0.017	26.301	0.003	0.003	0.000	0.000	0.000	0.000
12	A	43	VAL	0	0.009	0.017	28.773	0.001	0.001	0.000	0.000	0.000	0.000
13	A	44	LEU	0	0.006	-0.013	32.392	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	45	GLY	0	-0.002	-0.006	34.066	0.003	0.003	0.000	0.000	0.000	0.000
15	A	46	GLN	0	-0.054	-0.013	30.428	0.000	0.000	0.000	0.000	0.000	0.000
16	A	47	ASP	-1	-0.785	-0.880	27.688	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	48	ALA	0	-0.026	-0.002	25.041	0.008	0.008	0.000	0.000	0.000	0.000
18	A	49	LYS	1	0.943	0.980	17.331	0.056	0.056	0.000	0.000	0.000	0.000
19	A	50	LEU	0	0.001	0.005	19.568	0.016	0.016	0.000	0.000	0.000	0.000
20	A	51	PRO	0	-0.054	-0.029	14.848	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	52	CYS	0	-0.001	0.018	12.828	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	53	PHE	0	0.013	0.020	8.641	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	54	TYR	0	-0.032	-0.053	3.818	-0.004	0.157	0.001	-0.056	-0.106	0.000
24	A	55	ARG	1	0.788	0.871	4.644	-0.554	-0.454	-0.001	-0.012	-0.087	0.000
25	A	56	GLY	0	0.031	0.025	2.810	-1.763	-0.692	0.538	-0.854	-0.756	-0.008
26	A	57	ASP	-1	-0.910	-0.984	3.847	-0.131	0.040	0.000	-0.038	-0.134	0.000
27	A	58	SER	0	-0.101	-0.057	5.450	-0.246	-0.246	0.000	0.000	0.000	0.000
28	A	59	GLY	0	-0.011	-0.001	7.641	0.044	0.044	0.000	0.000	0.000	0.000
29	A	60	GLU	-1	-0.828	-0.879	2.911	-5.118	-3.552	0.277	-0.895	-0.948	-0.009
30	A	61	GLN	0	-0.010	0.001	7.840	0.068	0.068	0.000	0.000	0.000	0.000
31	A	62	VAL	0	0.027	0.009	9.356	-0.145	-0.145	0.000	0.000	0.000	0.000
32	A	63	GLY	0	-0.015	-0.004	11.243	0.110	0.110	0.000	0.000	0.000	0.000
33	A	64	GLN	0	0.005	-0.023	14.326	0.103	0.103	0.000	0.000	0.000	0.000
34	A	65	VAL	0	0.006	0.017	13.350	-0.073	-0.073	0.000	0.000	0.000	0.000
35	A	66	ALA	0	-0.002	-0.001	15.943	0.054	0.054	0.000	0.000	0.000	0.000
36	A	67	TRP	0	-0.007	-0.004	16.840	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	68	ALA	0	0.023	0.015	20.360	0.018	0.018	0.000	0.000	0.000	0.000
38	A	69	ARG	1	0.803	0.877	22.169	0.071	0.071	0.000	0.000	0.000	0.000
39	A	70	VAL	0	-0.056	-0.031	22.005	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	71	ASP	-1	-0.771	-0.851	24.807	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	72	ALA	0	-0.030	-0.017	28.580	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	73	GLY	0	-0.030	-0.021	29.952	0.007	0.007	0.000	0.000	0.000	0.000
43	A	74	GLU	-1	-0.953	-0.966	32.319	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	75	GLY	0	-0.031	-0.017	31.025	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	76	ALA	0	-0.001	-0.008	25.662	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	77	GLN	0	0.013	0.020	27.554	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	78	GLU	-1	-0.920	-0.975	24.034	-0.183	-0.183	0.000	0.000	0.000	0.000
48	A	79	LEU	0	-0.043	-0.020	23.663	0.011	0.011	0.000	0.000	0.000	0.000
49	A	80	ALA	0	0.029	0.006	23.125	0.012	0.012	0.000	0.000	0.000	0.000
50	A	81	LEU	0	-0.010	0.016	20.720	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	82	LEU	0	-0.005	0.000	16.688	0.025	0.025	0.000	0.000	0.000	0.000
52	A	83	HIS	0	0.006	0.009	18.110	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	84	SER	0	-0.024	-0.009	16.104	0.035	0.035	0.000	0.000	0.000	0.000
54	A	85	LYS	1	0.898	0.951	17.947	0.196	0.196	0.000	0.000	0.000	0.000
55	A	86	TYR	0	-0.033	-0.049	21.545	0.022	0.022	0.000	0.000	0.000	0.000
56	A	87	GLY	0	0.033	0.044	22.142	0.018	0.018	0.000	0.000	0.000	0.000
57	A	88	LEU	0	-0.018	-0.005	22.119	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	89	HIS	0	0.003	0.006	23.720	0.023	0.023	0.000	0.000	0.000	0.000
59	A	90	VAL	0	-0.002	-0.014	25.386	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	91	SER	0	-0.009	0.001	27.283	0.007	0.007	0.000	0.000	0.000	0.000
61	A	92	PRO	0	0.047	-0.009	29.029	0.006	0.006	0.000	0.000	0.000	0.000
62	A	93	ALA	0	-0.015	0.018	31.204	0.007	0.007	0.000	0.000	0.000	0.000
63	A	94	TYR	0	-0.040	-0.029	28.812	0.005	0.005	0.000	0.000	0.000	0.000
64	A	95	GLU	-1	-0.910	-0.954	30.343	-0.079	-0.079	0.000	0.000	0.000	0.000
65	A	96	GLY	0	-0.005	0.002	31.395	0.006	0.006	0.000	0.000	0.000	0.000
66	A	97	ARG	1	0.757	0.853	30.165	0.061	0.061	0.000	0.000	0.000	0.000
67	A	98	VAL	0	-0.021	-0.002	24.311	0.002	0.002	0.000	0.000	0.000	0.000
68	A	99	GLU	-1	-0.857	-0.923	25.464	-0.070	-0.070	0.000	0.000	0.000	0.000
69	A	100	GLN	0	0.030	0.014	20.019	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	101	PRO	0	0.000	0.011	19.050	0.013	0.013	0.000	0.000	0.000	0.000
71	A	102	PRO	0	0.038	0.022	22.067	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	103	PRO	0	-0.047	0.011	21.533	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	104	PRO	0	0.015	-0.016	19.773	0.009	0.009	0.000	0.000	0.000	0.000
74	A	105	ARG	1	0.920	0.944	17.144	0.155	0.155	0.000	0.000	0.000	0.000
75	A	106	ASN	0	0.021	0.007	10.571	-0.052	-0.052	0.000	0.000	0.000	0.000
76	A	107	PRO	0	0.038	0.018	13.627	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	108	LEU	0	0.004	0.005	7.389	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	109	ASP	-1	-0.925	-0.932	10.802	-0.296	-0.296	0.000	0.000	0.000	0.000
79	A	110	GLY	0	0.042	0.018	12.819	0.021	0.021	0.000	0.000	0.000	0.000
80	A	111	SER	0	-0.099	-0.083	14.952	0.044	0.044	0.000	0.000	0.000	0.000
81	A	112	VAL	0	-0.030	-0.007	16.888	0.007	0.007	0.000	0.000	0.000	0.000
82	A	113	LEU	0	-0.038	-0.032	20.635	0.015	0.015	0.000	0.000	0.000	0.000
83	A	114	LEU	0	0.008	0.003	23.825	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	115	ARG	1	0.867	0.929	26.472	0.059	0.059	0.000	0.000	0.000	0.000
85	A	116	ASN	0	-0.079	-0.064	29.668	0.000	0.000	0.000	0.000	0.000	0.000
86	A	117	ALA	0	0.005	0.019	29.283	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	118	VAL	0	0.035	-0.001	31.157	0.007	0.007	0.000	0.000	0.000	0.000
88	A	119	GLN	0	0.007	-0.017	32.554	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	120	ALA	0	-0.034	-0.019	33.461	0.000	0.000	0.000	0.000	0.000	0.000
90	A	121	ASP	-1	-0.737	-0.839	28.785	-0.058	-0.058	0.000	0.000	0.000	0.000
91	A	122	GLU	-1	-0.820	-0.844	28.388	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	123	GLY	0	0.022	0.005	27.599	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	124	GLU	-1	-0.945	-0.979	22.018	-0.057	-0.057	0.000	0.000	0.000	0.000
94	A	125	TYR	0	-0.040	-0.046	21.323	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	126	GLU	-1	-0.829	-0.900	17.601	-0.245	-0.245	0.000	0.000	0.000	0.000
96	A	128	ARG	1	0.854	0.904	14.583	0.315	0.315	0.000	0.000	0.000	0.000
97	A	129	VAL	0	0.042	0.008	9.608	0.032	0.032	0.000	0.000	0.000	0.000
98	A	130	SER	0	-0.030	-0.025	11.936	-0.065	-0.065	0.000	0.000	0.000	0.000
99	A	131	THR	0	-0.009	0.000	6.478	0.215	0.215	0.000	0.000	0.000	0.000
100	A	132	PHE	0	-0.009	0.021	9.567	0.098	0.098	0.000	0.000	0.000	0.000
101	A	133	PRO	0	0.023	-0.003	7.617	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	134	ALA	0	0.013	0.008	5.509	0.130	0.130	0.000	0.000	0.000	0.000
103	A	135	GLY	0	0.033	0.026	7.369	0.181	0.181	0.000	0.000	0.000	0.000
104	A	136	SER	0	-0.079	-0.047	9.369	-0.099	-0.099	0.000	0.000	0.000	0.000
105	A	137	PHE	0	0.011	0.014	5.788	0.029	0.029	0.000	0.000	0.000	0.000
106	A	138	GLN	0	0.031	0.009	10.676	0.094	0.094	0.000	0.000	0.000	0.000
107	A	139	ALA	0	0.024	0.026	11.840	0.016	0.016	0.000	0.000	0.000	0.000
108	A	140	ARG	1	0.852	0.920	13.870	0.146	0.146	0.000	0.000	0.000	0.000
109	A	141	LEU	0	0.050	0.038	16.837	0.024	0.024	0.000	0.000	0.000	0.000
110	A	142	ARG	1	0.956	0.976	19.332	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	143	LEU	0	-0.005	0.007	23.000	0.012	0.012	0.000	0.000	0.000	0.000
112	A	144	ARG	1	0.779	0.857	24.991	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	145	VAL	0	0.046	0.005	27.943	0.003	0.003	0.000	0.000	0.000	0.000
114	A	146	LEU	0	-0.059	-0.023	30.865	0.002	0.002	0.000	0.000	0.000	0.000
115	A	147	VAL	0	0.036	-0.002	33.439	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	148	PRO	0	0.022	0.009	36.934	0.001	0.001	0.000	0.000	0.000	0.000
117	A	149	PRO	0	0.002	0.006	39.594	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	150	LEU	0	-0.009	-0.019	43.160	0.000	0.000	0.000	0.000	0.000	0.000
119	A	151	PRO	0	-0.052	-0.007	46.347	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	152	SER	0	-0.001	-0.002	48.954	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	153	LEU	0	-0.010	-0.013	52.680	0.001	0.001	0.000	0.000	0.000	0.000
122	A	154	ASN	0	-0.012	-0.014	55.711	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	155	PRO	0	-0.007	-0.007	58.838	0.001	0.001	0.000	0.000	0.000	0.000
124	A	156	GLY	0	0.014	0.019	62.079	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	157	PRO	0	-0.040	-0.027	64.153	0.000	0.000	0.000	0.000	0.000	0.000
126	A	158	ALA	0	0.016	0.008	67.839	0.000	0.000	0.000	0.000	0.000	0.000
127	A	159	LEU	0	-0.016	0.006	66.087	0.000	0.000	0.000	0.000	0.000	0.000
128	A	160	GLU	-1	-0.850	-0.934	70.577	0.005	0.005	0.000	0.000	0.000	0.000
129	A	161	GLU	-1	-0.893	-0.971	73.815	0.008	0.008	0.000	0.000	0.000	0.000
130	A	162	GLY	0	-0.014	0.009	75.435	0.000	0.000	0.000	0.000	0.000	0.000
131	A	163	GLN	0	-0.064	-0.014	70.045	0.000	0.000	0.000	0.000	0.000	0.000
132	A	164	GLY	0	0.078	0.020	72.074	0.000	0.000	0.000	0.000	0.000	0.000
133	A	165	LEU	0	-0.036	-0.029	64.455	0.000	0.000	0.000	0.000	0.000	0.000
134	A	166	THR	0	-0.023	-0.003	66.725	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	167	LEU	0	0.040	0.028	60.184	0.001	0.001	0.000	0.000	0.000	0.000
136	A	168	ALA	0	0.038	0.024	61.736	0.000	0.000	0.000	0.000	0.000	0.000
137	A	169	ALA	0	-0.025	-0.016	59.009	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	170	SER	0	0.008	0.008	56.179	0.001	0.001	0.000	0.000	0.000	0.000
139	A	171	CYS	0	-0.083	-0.016	51.866	0.000	0.000	0.000	0.000	0.000	0.000
140	A	172	THR	0	0.002	0.002	49.964	0.001	0.001	0.000	0.000	0.000	0.000
141	A	173	ALA	0	0.017	0.003	45.841	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	174	GLU	-1	-0.777	-0.860	43.240	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	175	GLY	0	0.037	0.022	40.769	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	176	SER	0	-0.031	0.014	36.040	0.002	0.002	0.000	0.000	0.000	0.000
145	A	177	PRO	0	-0.008	-0.022	34.319	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	178	ALA	0	0.026	0.004	36.867	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	179	PRO	0	-0.018	0.015	40.343	0.003	0.003	0.000	0.000	0.000	0.000
148	A	180	SER	0	-0.005	0.002	42.209	0.000	0.000	0.000	0.000	0.000	0.000
149	A	181	VAL	0	-0.015	-0.016	44.277	0.000	0.000	0.000	0.000	0.000	0.000
150	A	182	THR	0	-0.024	-0.006	47.932	0.001	0.001	0.000	0.000	0.000	0.000
151	A	183	TRP	0	0.005	-0.016	50.439	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	184	ASP	-1	-0.836	-0.899	53.091	0.020	0.020	0.000	0.000	0.000	0.000
153	A	185	THR	0	-0.042	-0.052	54.978	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	186	GLU	-1	-0.863	-0.915	58.732	0.018	0.018	0.000	0.000	0.000	0.000
155	A	187	VAL	0	-0.068	-0.020	61.864	0.000	0.000	0.000	0.000	0.000	0.000
156	A	188	LYS	1	0.965	0.965	62.041	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	189	GLY	0	0.028	-0.003	61.945	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	190	THR	0	-0.043	-0.005	59.684	0.001	0.001	0.000	0.000	0.000	0.000
159	A	191	THR	0	0.035	0.013	55.255	0.000	0.000	0.000	0.000	0.000	0.000
160	A	192	SER	0	-0.087	-0.028	55.371	0.000	0.000	0.000	0.000	0.000	0.000
161	A	193	SER	0	0.084	0.031	50.804	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	194	ARG	1	0.872	0.944	51.065	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	195	SER	0	0.009	-0.006	44.884	0.000	0.000	0.000	0.000	0.000	0.000
164	A	196	PHE	0	0.031	0.029	46.502	0.001	0.001	0.000	0.000	0.000	0.000
165	A	197	LYS	1	0.951	0.976	37.864	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	198	HIS	0	-0.035	-0.035	42.618	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	199	SER	0	-0.016	-0.018	40.137	0.001	0.001	0.000	0.000	0.000	0.000
168	A	200	ARG	1	0.925	0.953	31.895	0.031	0.031	0.000	0.000	0.000	0.000
169	A	201	SER	0	-0.039	-0.029	37.227	0.000	0.000	0.000	0.000	0.000	0.000
170	A	202	ALA	0	-0.038	-0.035	39.624	0.000	0.000	0.000	0.000	0.000	0.000
171	A	203	ALA	0	0.058	0.047	42.270	0.001	0.001	0.000	0.000	0.000	0.000
172	A	204	VAL	0	-0.033	-0.008	44.994	0.000	0.000	0.000	0.000	0.000	0.000
173	A	205	THR	0	-0.012	-0.003	47.388	0.000	0.000	0.000	0.000	0.000	0.000
174	A	206	SER	0	0.026	0.004	51.011	0.001	0.001	0.000	0.000	0.000	0.000
175	A	207	GLU	-1	-0.846	-0.931	53.097	0.006	0.006	0.000	0.000	0.000	0.000
176	A	208	PHE	0	0.018	0.026	56.819	0.001	0.001	0.000	0.000	0.000	0.000
177	A	209	HIS	0	-0.073	-0.058	59.110	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	210	LEU	0	0.023	-0.005	62.437	0.001	0.001	0.000	0.000	0.000	0.000
179	A	211	VAL	0	-0.026	-0.006	65.474	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	212	PRO	0	-0.029	-0.005	69.227	0.000	0.000	0.000	0.000	0.000	0.000
181	A	213	SER	0	0.104	0.061	70.634	0.000	0.000	0.000	0.000	0.000	0.000
182	A	214	ARG	1	0.916	0.938	71.717	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	215	SER	0	-0.102	-0.059	71.844	0.000	0.000	0.000	0.000	0.000	0.000
184	A	216	MET	0	-0.005	0.004	67.243	0.000	0.000	0.000	0.000	0.000	0.000
185	A	217	ASN	0	-0.021	-0.016	68.075	0.000	0.000	0.000	0.000	0.000	0.000
186	A	218	GLY	0	-0.031	-0.016	68.005	0.000	0.000	0.000	0.000	0.000	0.000
187	A	219	GLN	0	-0.018	0.002	65.058	0.001	0.001	0.000	0.000	0.000	0.000
188	A	220	PRO	0	0.004	0.005	60.127	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	221	LEU	0	0.011	0.020	58.342	0.001	0.001	0.000	0.000	0.000	0.000
190	A	222	THR	0	0.008	0.002	53.943	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	224	VAL	0	-0.031	-0.021	47.916	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	225	VAL	0	-0.015	-0.012	44.621	0.001	0.001	0.000	0.000	0.000	0.000
193	A	226	SER	0	-0.020	-0.017	41.958	0.001	0.001	0.000	0.000	0.000	0.000
194	A	227	HIS	0	0.006	-0.020	36.712	0.000	0.000	0.000	0.000	0.000	0.000
195	A	228	PRO	0	0.036	0.010	34.174	0.001	0.001	0.000	0.000	0.000	0.000
196	A	229	GLY	0	-0.043	-0.016	34.898	0.002	0.002	0.000	0.000	0.000	0.000
197	A	230	LEU	0	-0.048	-0.027	35.872	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	231	LEU	0	0.013	0.010	34.576	0.002	0.002	0.000	0.000	0.000	0.000
199	A	232	GLN	0	-0.039	-0.017	38.627	0.001	0.001	0.000	0.000	0.000	0.000
200	A	233	ASP	-1	-0.806	-0.875	42.460	0.024	0.024	0.000	0.000	0.000	0.000
201	A	234	GLN	0	0.008	0.005	44.370	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	235	ARG	1	0.854	0.886	46.887	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	236	ILE	0	-0.032	0.006	50.564	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	237	THR	0	-0.006	-0.023	53.553	0.001	0.001	0.000	0.000	0.000	0.000
205	A	238	HIS	0	0.027	0.017	57.116	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	239	ILE	0	0.005	0.005	60.277	0.001	0.001	0.000	0.000	0.000	0.000
207	A	240	LEU	0	0.022	0.021	63.142	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	241	HIS	0	-0.039	-0.034	65.690	0.000	0.000	0.000	0.000	0.000	0.000
209	A	242	VAL	0	0.006	0.010	69.274	0.000	0.000	0.000	0.000	0.000	0.000
210	A	243	SER	0	-0.014	0.004	72.046	0.000	0.000	0.000	0.000	0.000	0.000
211	A	244	HIS	0	0.053	0.019	75.762	0.000	0.000	0.000	0.000	0.000	0.000
212	A	245	HIS	0	0.006	0.019	78.807	0.000	0.000	0.000	0.000	0.000	0.000
213	A	246	HIS	0	-0.077	-0.030	80.337	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:GLY)