FMO DATABASE

FMODB ID: N3GVQ

Calculation Name: 3KM4-B-Xray77

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3r)-3-[(1s)-4-(acetylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-n-{(1s)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide

ligand 3-letter code: 22X

PDB ID: 3KM4

Chain ID: B

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D (modified ligand charge)
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5237603.20915
FMO2-HF: Nuclear repulsion	5106326.479348
FMO2-HF: Total energy	-131276.729803
FMO2-MP2: Total energy	-131655.957228

3D Structure

Snapshot

Ligand structure

22X

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.
-152.949	-136.975	137.099	-51.669	-101.402	0.185

Interactive mode: IFIE and PIEDA for fragment #331(B:400:22X )

Summations of interaction energy for fragment #331(B:400:22X )

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.
-152.949	-136.975	137.099	-51.669	-101.402	-0.185

Interaction energy analysis for fragmet #331(B:400:22X )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.182 / q_NPA : -0.108

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].
1	B	8	SER	1	0.796	0.894	18.134	0.572	0.572	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.016	0.025	14.977	-0.090	-0.090	0.000	0.000	0.000	0.000
3	B	10	VAL	0	0.014	0.018	11.665	0.091	0.091	0.000	0.000	0.000	0.000
4	B	11	ILE	0	0.027	0.015	11.584	-0.084	-0.084	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.046	-0.021	5.703	0.093	0.093	0.000	0.000	0.000	0.000
6	B	13	THR	0	-0.036	-0.026	8.461	-0.524	-0.524	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.017	0.002	6.827	1.334	1.334	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.036	0.000	5.344	-0.641	-0.641	0.000	0.000	0.000	0.000
9	B	16	MET	0	0.038	0.009	7.076	-0.347	-0.347	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.741	-0.833	6.773	-2.078	-2.078	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.057	-0.025	3.631	-2.112	-1.518	0.003	-0.098	-0.498	0.000
12	B	19	GLN	0	0.017	0.050	2.266	-15.221	-9.611	7.682	-5.283	-8.009	-0.002
13	B	20	TYR	0	-0.037	-0.045	1.675	-11.026	-22.996	21.845	-4.731	-5.144	0.044
14	B	21	TYR	0	-0.002	-0.006	3.495	-0.159	0.817	0.069	-0.245	-0.799	0.001
15	B	22	GLY	0	0.047	0.022	5.784	-0.949	-0.948	-0.001	-0.001	0.001	0.000
16	B	23	GLU	-1	-0.972	-0.981	9.430	0.526	0.526	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.027	-0.009	11.320	-0.226	-0.226	0.000	0.000	0.000	0.000
18	B	25	GLY	0	0.001	-0.002	14.356	0.118	0.118	0.000	0.000	0.000	0.000
19	B	26	ILE	0	-0.017	-0.001	12.900	-0.091	-0.091	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.012	0.016	17.376	0.051	0.051	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.098	-0.073	20.929	-0.026	-0.026	0.000	0.000	0.000	0.000
22	B	29	PRO	0	0.034	-0.008	24.235	0.002	0.002	0.000	0.000	0.000	0.000
23	B	30	PRO	0	0.006	-0.001	20.500	0.018	0.018	0.000	0.000	0.000	0.000
24	B	31	GLN	0	0.011	0.019	17.700	0.065	0.065	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.023	-0.010	15.996	0.021	0.021	0.000	0.000	0.000	0.000
26	B	33	PHE	0	0.021	0.011	10.632	0.046	0.046	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.956	1.000	8.703	-1.185	-1.185	0.000	0.000	0.000	0.000
28	B	35	VAL	0	0.005	-0.006	6.737	0.140	0.140	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.046	0.037	2.045	-2.325	-1.301	4.901	-1.486	-4.440	0.007
30	B	37	PHE	0	0.002	-0.011	4.921	-1.726	-1.501	-0.001	-0.014	-0.211	0.000
31	B	38	ASP	-1	-0.702	-0.798	1.766	-30.737	-35.129	17.458	-6.264	-6.801	-0.059
32	B	39	THR	0	-0.038	-0.025	4.558	0.739	0.956	-0.001	-0.015	-0.201	0.000
33	B	40	GLY	0	0.051	0.035	2.366	1.487	2.307	1.220	-0.738	-1.301	0.002
34	B	41	SER	0	-0.123	-0.100	2.529	1.775	2.302	2.005	-0.365	-2.167	-0.014
35	B	42	SER	0	0.032	-0.005	4.120	-0.218	-0.122	0.002	-0.034	-0.065	0.000
36	B	43	ASN	0	-0.009	0.015	7.779	0.418	0.418	0.000	0.000	0.000	0.000
37	B	44	VAL	0	0.062	0.036	7.502	-0.444	-0.444	0.000	0.000	0.000	0.000
38	B	45	TRP	0	-0.057	-0.037	2.986	-0.500	0.332	0.068	-0.143	-0.757	0.001
39	B	46	VAL	0	0.019	0.026	7.746	0.028	0.028	0.000	0.000	0.000	0.000
40	B	47	PRO	0	0.073	0.035	8.873	-0.022	-0.022	0.000	0.000	0.000	0.000
41	B	48	SER	0	-0.035	-0.035	11.283	-0.167	-0.167	0.000	0.000	0.000	0.000
42	B	49	SER	0	0.009	-0.001	14.723	0.049	0.049	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.913	0.944	17.276	-0.461	-0.461	0.000	0.000	0.000	0.000
44	B	58	CYS	0	-0.090	-0.029	9.447	0.102	0.102	0.000	0.000	0.000	0.000
45	B	52	SER	0	0.038	0.026	15.841	-0.070	-0.070	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.989	0.980	16.138	-0.459	-0.459	0.000	0.000	0.000	0.000
47	B	54	LEU	0	-0.034	-0.001	15.903	-0.027	-0.027	0.000	0.000	0.000	0.000
48	B	55	TYR	0	0.014	0.002	11.882	0.083	0.083	0.000	0.000	0.000	0.000
49	B	56	THR	0	0.029	-0.001	11.252	-0.011	-0.011	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.049	0.008	7.796	-0.117	-0.117	0.000	0.000	0.000	0.000
51	B	59	VAL	0	-0.066	-0.019	12.609	-0.115	-0.115	0.000	0.000	0.000	0.000
52	B	60	TYR	0	-0.038	-0.037	10.306	-0.100	-0.100	0.000	0.000	0.000	0.000
53	B	61	HIS	0	-0.006	0.023	6.268	0.140	0.140	0.000	0.000	0.000	0.000
54	B	62	LYS	1	0.819	0.903	11.206	-0.664	-0.664	0.000	0.000	0.000	0.000
55	B	63	LEU	0	-0.063	-0.030	12.759	0.086	0.086	0.000	0.000	0.000	0.000
56	B	64	PHE	0	-0.020	-0.007	14.602	-0.084	-0.084	0.000	0.000	0.000	0.000
57	B	65	ASP	-1	-0.824	-0.910	16.214	0.390	0.390	0.000	0.000	0.000	0.000
58	B	66	ALA	0	-0.001	-0.013	19.880	-0.038	-0.038	0.000	0.000	0.000	0.000
59	B	67	SER	0	-0.149	-0.072	21.173	-0.042	-0.042	0.000	0.000	0.000	0.000
60	B	68	ASP	-1	-0.887	-0.933	22.655	0.261	0.261	0.000	0.000	0.000	0.000
61	B	69	SER	0	-0.077	-0.045	21.967	-0.028	-0.028	0.000	0.000	0.000	0.000
62	B	70	SER	0	-0.031	-0.025	24.093	0.000	0.000	0.000	0.000	0.000	0.000
63	B	71	SER	0	-0.032	0.019	23.047	-0.011	-0.011	0.000	0.000	0.000	0.000
64	B	72	TYR	0	-0.022	0.018	19.918	-0.019	-0.019	0.000	0.000	0.000	0.000
65	B	73	LYS	1	0.939	0.973	22.513	-0.078	-0.078	0.000	0.000	0.000	0.000
66	B	74	HIS	0	0.003	0.005	22.053	-0.016	-0.016	0.000	0.000	0.000	0.000
67	B	75	ASN	0	0.811	0.920	19.989	-0.173	-0.173	0.000	0.000	0.000	0.000
68	B	76	GLY	0	0.015	-0.009	19.718	-0.007	-0.007	0.000	0.000	0.000	0.000
69	B	77	THR	0	-0.043	-0.044	18.277	0.006	0.006	0.000	0.000	0.000	0.000
70	B	78	GLU	-1	-0.881	-0.924	15.840	0.817	0.817	0.000	0.000	0.000	0.000
71	B	79	LEU	0	-0.034	-0.030	10.656	-0.092	-0.092	0.000	0.000	0.000	0.000
72	B	80	THR	0	0.042	0.021	10.728	0.143	0.143	0.000	0.000	0.000	0.000
73	B	81	LEU	0	-0.062	-0.023	6.454	-0.227	-0.227	0.000	0.000	0.000	0.000
74	B	82	ARG	1	0.977	0.985	7.028	-2.121	-2.121	0.000	0.000	0.000	0.000
75	B	83	TYR	0	0.020	0.005	2.553	-5.183	-1.980	4.439	-1.353	-6.290	-0.004
76	B	84	SER	0	0.017	-0.046	2.803	-7.781	-4.501	0.600	-1.446	-2.433	0.015
77	B	85	THR	0	-0.028	-0.008	2.205	-5.200	-3.172	2.053	-0.872	-3.208	0.003
78	B	86	GLY	0	-0.020	-0.004	4.812	-1.462	-1.316	-0.001	-0.016	-0.129	0.000
79	B	87	THR	0	-0.023	-0.011	5.347	0.313	0.313	0.000	0.000	0.000	0.000
80	B	88	VAL	0	-0.001	0.016	5.629	0.176	0.176	0.000	0.000	0.000	0.000
81	B	89	SER	0	0.078	0.036	8.043	-0.243	-0.243	0.000	0.000	0.000	0.000
82	B	90	GLY	0	0.011	0.011	11.415	0.065	0.065	0.000	0.000	0.000	0.000
83	B	91	PHE	0	-0.054	-0.006	13.306	-0.048	-0.048	0.000	0.000	0.000	0.000
84	B	92	LEU	0	-0.013	0.000	13.907	-0.017	-0.017	0.000	0.000	0.000	0.000
85	B	93	SER	0	-0.026	-0.054	16.152	0.009	0.009	0.000	0.000	0.000	0.000
86	B	94	GLN	0	-0.023	-0.019	17.281	-0.056	-0.056	0.000	0.000	0.000	0.000
87	B	95	ASP	-1	-0.676	-0.822	18.775	0.154	0.154	0.000	0.000	0.000	0.000
88	B	96	ILE	0	-0.011	-0.006	19.556	-0.059	-0.059	0.000	0.000	0.000	0.000
89	B	97	ILE	0	-0.005	-0.016	13.971	0.039	0.039	0.000	0.000	0.000	0.000
90	B	98	THR	0	-0.015	-0.008	17.729	-0.053	-0.053	0.000	0.000	0.000	0.000
91	B	99	VAL	0	0.030	0.012	13.817	0.055	0.055	0.000	0.000	0.000	0.000
92	B	100	GLY	0	0.053	0.026	16.288	-0.067	-0.067	0.000	0.000	0.000	0.000
93	B	101	GLY	0	-0.041	-0.031	17.668	0.041	0.041	0.000	0.000	0.000	0.000
94	B	102	ILE	0	-0.012	0.007	19.384	0.005	0.005	0.000	0.000	0.000	0.000
95	B	103	THR	0	0.013	0.005	20.243	0.040	0.040	0.000	0.000	0.000	0.000
96	B	104	VAL	0	-0.001	0.005	17.611	-0.018	-0.018	0.000	0.000	0.000	0.000
97	B	105	THR	0	-0.009	0.008	19.663	0.034	0.034	0.000	0.000	0.000	0.000
98	B	106	GLN	0	0.011	0.013	14.558	-0.080	-0.080	0.000	0.000	0.000	0.000
99	B	107	MET	0	-0.064	-0.029	16.693	0.091	0.091	0.000	0.000	0.000	0.000
100	B	108	PHE	0	-0.003	-0.001	12.230	-0.133	-0.133	0.000	0.000	0.000	0.000
101	B	109	GLY	0	0.007	-0.012	11.039	0.063	0.063	0.000	0.000	0.000	0.000
102	B	110	GLU	-1	-0.731	-0.803	11.223	0.504	0.504	0.000	0.000	0.000	0.000
103	B	111	VAL	0	-0.038	-0.011	7.634	-0.028	-0.028	0.000	0.000	0.000	0.000
104	B	112	THR	0	0.009	-0.045	11.045	-0.059	-0.059	0.000	0.000	0.000	0.000
105	B	113	GLU	-1	-0.970	-0.995	11.496	1.495	1.495	0.000	0.000	0.000	0.000
106	B	114	MET	0	0.020	0.010	6.440	0.088	0.088	0.000	0.000	0.000	0.000
107	B	115	PRO	0	0.010	0.004	7.611	-0.346	-0.346	0.000	0.000	0.000	0.000
108	B	116	ALA	0	0.034	0.009	7.124	0.449	0.449	0.000	0.000	0.000	0.000
109	B	117	LEU	0	-0.001	0.035	6.233	-0.250	-0.250	0.000	0.000	0.000	0.000
110	B	118	PRO	0	0.003	-0.028	2.870	-1.742	-1.083	3.558	-1.009	-3.208	0.008
111	B	119	PHE	0	0.077	0.018	2.322	-7.984	-4.586	4.751	-1.884	-6.265	-0.016
112	B	120	MET	0	-0.036	-0.007	4.113	-1.024	-0.878	0.003	0.046	-0.195	0.000
113	B	121	LEU	0	-0.048	-0.021	2.531	-1.352	0.013	1.432	-0.675	-2.122	0.002
114	B	122	ALA	0	-0.029	0.011	2.461	-6.793	-3.407	2.490	-1.943	-3.932	-0.021
115	B	123	GLU	-1	-0.904	-0.964	3.341	0.694	0.836	0.119	0.267	-0.527	0.001
116	B	124	PHE	0	-0.073	-0.035	2.153	-5.445	-1.909	4.890	-1.509	-6.917	-0.007
117	B	125	ASP	-1	-0.772	-0.901	6.859	1.179	1.179	0.000	0.000	0.000	0.000
118	B	126	GLY	0	-0.001	-0.014	5.602	0.249	0.249	0.000	0.000	0.000	0.000
119	B	127	VAL	0	-0.049	-0.011	2.260	-0.669	-0.493	3.098	-0.578	-2.696	-0.002
120	B	128	VAL	0	-0.003	-0.010	4.967	0.331	0.432	-0.001	-0.009	-0.092	0.000
121	B	129	GLY	0	0.005	0.000	6.669	-0.828	-0.828	0.000	0.000	0.000	0.000
122	B	130	MET	0	-0.065	-0.036	6.933	1.043	1.043	0.000	0.000	0.000	0.000
123	B	131	GLY	0	0.026	0.018	7.249	0.254	0.254	0.000	0.000	0.000	0.000
124	B	132	PHE	0	-0.051	-0.023	8.125	0.377	0.377	0.000	0.000	0.000	0.000
125	B	133	ILE	0	0.023	0.016	10.367	0.005	0.005	0.000	0.000	0.000	0.000
126	B	134	GLU	-1	-0.896	-0.944	12.226	-0.468	-0.468	0.000	0.000	0.000	0.000
127	B	135	GLN	0	-0.002	0.001	5.639	0.248	0.248	0.000	0.000	0.000	0.000
128	B	136	ALA	0	-0.044	-0.007	8.590	-0.030	-0.030	0.000	0.000	0.000	0.000
129	B	137	ILE	0	0.005	-0.006	9.503	0.194	0.194	0.000	0.000	0.000	0.000
130	B	138	GLY	0	-0.017	-0.028	12.028	-0.047	-0.047	0.000	0.000	0.000	0.000
131	B	139	ARG	1	0.891	0.935	14.873	-0.044	-0.044	0.000	0.000	0.000	0.000
132	B	140	VAL	0	-0.012	0.010	14.286	-0.019	-0.019	0.000	0.000	0.000	0.000
133	B	141	THR	0	0.031	0.009	14.384	-0.070	-0.070	0.000	0.000	0.000	0.000
134	B	142	PRO	0	0.050	0.041	11.432	0.059	0.059	0.000	0.000	0.000	0.000
135	B	143	ILE	0	0.061	0.019	12.147	0.073	0.073	0.000	0.000	0.000	0.000
136	B	144	PHE	0	0.008	-0.008	13.421	0.089	0.089	0.000	0.000	0.000	0.000
137	B	145	ASP	-1	-0.780	-0.881	15.198	-0.775	-0.775	0.000	0.000	0.000	0.000
138	B	146	ASN	0	-0.045	-0.037	17.174	0.116	0.116	0.000	0.000	0.000	0.000
139	B	147	ILE	0	-0.019	-0.013	16.650	0.065	0.065	0.000	0.000	0.000	0.000
140	B	148	ILE	0	-0.006	0.005	17.131	0.043	0.043	0.000	0.000	0.000	0.000
141	B	149	SER	0	-0.080	-0.052	20.865	0.062	0.062	0.000	0.000	0.000	0.000
142	B	150	GLN	0	-0.090	-0.047	22.912	0.028	0.028	0.000	0.000	0.000	0.000
143	B	151	GLY	0	-0.009	0.008	24.966	0.032	0.032	0.000	0.000	0.000	0.000
144	B	152	VAL	0	-0.038	-0.025	23.772	0.011	0.011	0.000	0.000	0.000	0.000
145	B	153	LEU	0	-0.050	-0.010	19.210	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	154	LYS	1	0.926	0.972	23.231	0.567	0.567	0.000	0.000	0.000	0.000
147	B	155	GLU	-1	-0.899	-0.957	22.003	-0.520	-0.520	0.000	0.000	0.000	0.000
148	B	156	ASP	-1	-0.876	-0.923	19.839	-0.661	-0.661	0.000	0.000	0.000	0.000
149	B	157	VAL	0	-0.044	-0.025	17.337	-0.073	-0.073	0.000	0.000	0.000	0.000
150	B	158	PHE	0	-0.033	-0.018	10.284	0.122	0.122	0.000	0.000	0.000	0.000
151	B	159	SER	0	0.011	0.005	12.458	-0.127	-0.127	0.000	0.000	0.000	0.000
152	B	160	PHE	0	0.019	0.007	5.613	0.094	0.094	0.000	0.000	0.000	0.000
153	B	161	TYR	0	0.010	0.010	9.528	-0.137	-0.137	0.000	0.000	0.000	0.000
154	B	162	TYR	0	-0.040	-0.044	2.464	0.530	2.020	0.514	-0.638	-1.366	-0.005
155	B	163	ASN	0	0.062	0.038	7.691	-0.243	-0.243	0.000	0.000	0.000	0.000
156	B	164	ARG	1	0.755	0.855	8.755	1.118	1.118	0.000	0.000	0.000	0.000
157	B	165	ASP	-1	-0.944	-0.976	10.341	-0.209	-0.209	0.000	0.000	0.000	0.000
158	B	166	SER	0	-0.037	-0.045	11.835	0.127	0.127	0.000	0.000	0.000	0.000
159	B	167	GLU	-1	-0.866	-0.902	13.863	-0.965	-0.965	0.000	0.000	0.000	0.000
160	B	168	ASN	0	-0.083	-0.047	15.436	0.078	0.078	0.000	0.000	0.000	0.000
161	B	169	SER	0	0.042	0.014	14.085	0.056	0.056	0.000	0.000	0.000	0.000
162	B	170	GLN	0	-0.082	-0.037	15.701	0.081	0.081	0.000	0.000	0.000	0.000
163	B	171	SER	0	0.004	-0.003	16.820	0.044	0.044	0.000	0.000	0.000	0.000
164	B	172	LEU	0	-0.034	-0.002	12.595	0.088	0.088	0.000	0.000	0.000	0.000
165	B	173	GLY	0	0.073	0.042	10.132	-0.144	-0.144	0.000	0.000	0.000	0.000
166	B	174	GLY	0	0.071	0.009	8.253	-0.222	-0.222	0.000	0.000	0.000	0.000
167	B	175	GLN	0	-0.008	-0.005	9.310	0.362	0.362	0.000	0.000	0.000	0.000
168	B	176	ILE	0	0.045	0.047	9.175	-0.265	-0.265	0.000	0.000	0.000	0.000
169	B	177	VAL	0	-0.037	-0.016	10.885	0.278	0.278	0.000	0.000	0.000	0.000
170	B	178	LEU	0	-0.005	-0.021	13.561	-0.146	-0.146	0.000	0.000	0.000	0.000
171	B	179	GLY	0	0.031	-0.002	16.238	0.128	0.128	0.000	0.000	0.000	0.000
172	B	180	GLY	0	-0.035	-0.031	17.612	0.089	0.089	0.000	0.000	0.000	0.000
173	B	181	SER	0	-0.021	-0.036	16.422	-0.171	-0.171	0.000	0.000	0.000	0.000
174	B	182	ASP	-1	-0.889	-0.952	16.109	-0.527	-0.527	0.000	0.000	0.000	0.000
175	B	183	PRO	0	0.005	0.000	17.428	-0.056	-0.056	0.000	0.000	0.000	0.000
176	B	184	GLN	0	-0.081	-0.035	18.411	0.033	0.033	0.000	0.000	0.000	0.000
177	B	185	HIS	0	-0.039	-0.026	14.418	0.059	0.059	0.000	0.000	0.000	0.000
178	B	186	TYR	0	0.027	0.033	15.581	-0.122	-0.122	0.000	0.000	0.000	0.000
179	B	187	GLU	-1	-0.936	-0.970	17.730	-0.640	-0.640	0.000	0.000	0.000	0.000
180	B	188	GLY	0	-0.044	-0.022	21.019	-0.038	-0.038	0.000	0.000	0.000	0.000
181	B	189	ASN	0	-0.044	-0.033	22.579	-0.016	-0.016	0.000	0.000	0.000	0.000
182	B	190	PHE	0	0.057	0.030	15.929	-0.029	-0.029	0.000	0.000	0.000	0.000
183	B	191	HIS	0	-0.094	-0.009	20.122	0.060	0.060	0.000	0.000	0.000	0.000
184	B	192	TYR	0	-0.038	-0.027	19.530	-0.042	-0.042	0.000	0.000	0.000	0.000
185	B	193	ILE	0	-0.025	-0.014	17.847	0.114	0.114	0.000	0.000	0.000	0.000
186	B	194	ASN	0	-0.021	-0.012	18.453	-0.075	-0.075	0.000	0.000	0.000	0.000
187	B	195	LEU	0	-0.005	0.004	13.420	-0.046	-0.046	0.000	0.000	0.000	0.000
188	B	196	ILE	0	-0.052	-0.025	14.576	0.111	0.111	0.000	0.000	0.000	0.000
189	B	197	LYS	1	0.923	0.970	13.144	0.389	0.389	0.000	0.000	0.000	0.000
190	B	198	THR	0	0.016	0.018	14.560	-0.106	-0.106	0.000	0.000	0.000	0.000
191	B	199	GLY	0	0.014	-0.006	12.601	0.111	0.111	0.000	0.000	0.000	0.000
192	B	200	VAL	0	-0.001	-0.018	7.835	-0.039	-0.039	0.000	0.000	0.000	0.000
193	B	201	TRP	0	0.019	0.025	8.010	0.278	0.278	0.000	0.000	0.000	0.000
194	B	202	GLN	0	-0.068	-0.041	9.457	-0.249	-0.249	0.000	0.000	0.000	0.000
195	B	203	ILE	0	0.040	0.019	11.356	0.140	0.140	0.000	0.000	0.000	0.000
196	B	204	GLN	0	-0.049	-0.044	14.779	0.082	0.082	0.000	0.000	0.000	0.000
197	B	205	MET	0	-0.030	0.003	14.297	-0.151	-0.151	0.000	0.000	0.000	0.000
198	B	206	LYS	1	0.892	0.923	17.969	0.622	0.622	0.000	0.000	0.000	0.000
199	B	207	GLY	0	0.110	0.068	19.850	0.039	0.039	0.000	0.000	0.000	0.000
200	B	208	VAL	0	-0.018	-0.011	16.506	-0.101	-0.101	0.000	0.000	0.000	0.000
201	B	209	SER	0	0.006	-0.004	19.769	0.112	0.112	0.000	0.000	0.000	0.000
202	B	210	VAL	0	0.028	0.019	20.034	-0.089	-0.089	0.000	0.000	0.000	0.000
203	B	211	GLY	0	0.015	-0.003	22.497	0.070	0.070	0.000	0.000	0.000	0.000
204	B	212	SER	0	-0.053	-0.027	25.568	-0.026	-0.026	0.000	0.000	0.000	0.000
205	B	213	SER	0	-0.016	-0.001	25.919	0.042	0.042	0.000	0.000	0.000	0.000
206	B	214	THR	0	-0.020	-0.007	23.607	-0.032	-0.032	0.000	0.000	0.000	0.000
207	B	215	LEU	0	0.008	0.024	19.992	0.042	0.042	0.000	0.000	0.000	0.000
208	B	216	LEU	0	-0.037	-0.035	17.084	0.082	0.082	0.000	0.000	0.000	0.000
209	B	221	CYS	0	-0.136	-0.063	16.052	-0.013	-0.013	0.000	0.000	0.000	0.000
210	B	218	GLU	-1	-0.853	-0.930	20.364	-0.283	-0.283	0.000	0.000	0.000	0.000
211	B	219	ASP	-1	-0.938	-0.957	23.973	-0.175	-0.175	0.000	0.000	0.000	0.000
212	B	220	GLY	0	-0.069	-0.026	20.865	0.006	0.006	0.000	0.000	0.000	0.000
213	B	222	LEU	0	-0.001	0.000	12.759	-0.091	-0.091	0.000	0.000	0.000	0.000
214	B	223	ALA	0	0.060	0.035	11.355	0.076	0.076	0.000	0.000	0.000	0.000
215	B	224	LEU	0	-0.015	-0.003	4.568	-0.108	0.041	-0.001	-0.004	-0.145	0.000
216	B	225	VAL	0	-0.027	-0.012	8.503	-0.330	-0.330	0.000	0.000	0.000	0.000
217	B	226	ASP	-1	-0.783	-0.898	2.836	-5.634	-5.075	4.382	-1.539	-3.402	-0.018
218	B	227	THR	0	0.007	-0.022	4.632	-3.332	-2.995	0.000	-0.038	-0.299	0.000
219	B	228	GLY	0	0.070	0.051	2.303	-3.830	-1.779	4.209	-2.152	-4.107	-0.012
220	B	229	ALA	0	-0.023	0.011	2.021	-31.189	-28.779	15.009	-6.101	-11.318	-0.083
221	B	230	SER	0	-0.020	-0.012	1.576	-12.081	-22.980	27.235	-8.795	-7.540	-0.040
222	B	231	TYR	0	-0.029	-0.016	3.794	3.521	4.598	0.011	-0.339	-0.750	-0.001
223	B	232	ILE	0	-0.031	0.008	6.195	-0.588	-0.588	0.000	0.000	0.000	0.000
224	B	233	SER	0	0.012	0.000	5.654	0.931	0.931	0.000	0.000	0.000	0.000
225	B	234	GLY	0	0.066	0.015	7.776	-0.138	-0.138	0.000	0.000	0.000	0.000
226	B	235	SER	0	-0.001	0.004	9.503	0.325	0.325	0.000	0.000	0.000	0.000
227	B	236	THR	0	0.058	-0.015	11.263	-0.255	-0.255	0.000	0.000	0.000	0.000
228	B	237	SER	0	0.011	0.013	12.502	-0.147	-0.147	0.000	0.000	0.000	0.000
229	B	238	SER	0	-0.050	-0.027	14.114	-0.123	-0.123	0.000	0.000	0.000	0.000
230	B	239	ILE	0	-0.027	-0.011	10.354	-0.130	-0.130	0.000	0.000	0.000	0.000
231	B	240	GLU	-1	-0.966	-0.969	13.762	0.204	0.204	0.000	0.000	0.000	0.000
232	B	241	LYS	1	0.965	0.986	16.415	0.053	0.053	0.000	0.000	0.000	0.000
233	B	242	LEU	0	-0.010	-0.014	14.137	-0.036	-0.036	0.000	0.000	0.000	0.000
234	B	243	MET	0	-0.029	-0.027	12.221	-0.054	-0.054	0.000	0.000	0.000	0.000
235	B	244	GLU	-1	-0.954	-0.960	17.182	-0.117	-0.117	0.000	0.000	0.000	0.000
236	B	245	ALA	0	-0.028	-0.012	20.757	-0.003	-0.003	0.000	0.000	0.000	0.000
237	B	246	LEU	0	-0.029	-0.012	16.655	-0.020	-0.020	0.000	0.000	0.000	0.000
238	B	247	GLY	0	-0.024	0.000	20.637	-0.007	-0.007	0.000	0.000	0.000	0.000
239	B	248	ALA	0	-0.035	-0.002	16.612	0.014	0.014	0.000	0.000	0.000	0.000
240	B	249	LYS	1	0.874	0.924	18.129	0.237	0.237	0.000	0.000	0.000	0.000
241	B	250	LYS	1	0.973	1.000	11.574	-0.549	-0.549	0.000	0.000	0.000	0.000
242	B	251	ARG	1	0.817	0.883	14.141	0.394	0.394	0.000	0.000	0.000	0.000
243	B	252	LEU	0	-0.041	-0.024	11.931	0.031	0.031	0.000	0.000	0.000	0.000
244	B	253	PHE	0	0.036	0.004	8.663	0.209	0.209	0.000	0.000	0.000	0.000
245	B	254	ASP	-1	-0.755	-0.824	8.742	-0.669	-0.669	0.000	0.000	0.000	0.000
246	B	255	TYR	0	0.052	0.024	10.950	0.248	0.248	0.000	0.000	0.000	0.000
247	B	256	VAL	0	-0.004	-0.003	13.435	-0.164	-0.164	0.000	0.000	0.000	0.000
248	B	257	VAL	0	0.095	0.057	16.365	0.095	0.095	0.000	0.000	0.000	0.000
249	B	258	LYS	1	0.958	0.968	19.767	0.214	0.214	0.000	0.000	0.000	0.000
250	B	296	CYS	0	-0.034	-0.013	16.842	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	260	ASN	0	0.009	-0.014	21.982	-0.035	-0.035	0.000	0.000	0.000	0.000
252	B	261	GLU	-1	-0.957	-0.981	24.211	-0.304	-0.304	0.000	0.000	0.000	0.000
253	B	262	GLY	0	0.011	0.016	20.993	-0.012	-0.012	0.000	0.000	0.000	0.000
254	B	263	PRO	0	-0.010	-0.015	21.752	-0.035	-0.035	0.000	0.000	0.000	0.000
255	B	264	THR	0	-0.025	-0.007	23.471	0.005	0.005	0.000	0.000	0.000	0.000
256	B	265	LEU	0	-0.062	-0.010	19.470	0.031	0.031	0.000	0.000	0.000	0.000
257	B	266	PRO	0	0.003	0.007	22.131	-0.013	-0.013	0.000	0.000	0.000	0.000
258	B	267	ASP	-1	-0.840	-0.919	20.961	-0.826	-0.826	0.000	0.000	0.000	0.000
259	B	268	ILE	0	-0.022	-0.010	16.248	0.077	0.077	0.000	0.000	0.000	0.000
260	B	269	SER	0	0.024	0.026	18.849	-0.136	-0.136	0.000	0.000	0.000	0.000
261	B	270	PHE	0	0.022	0.015	14.504	0.035	0.035	0.000	0.000	0.000	0.000
262	B	271	HIS	0	-0.017	-0.004	18.572	-0.008	-0.008	0.000	0.000	0.000	0.000
263	B	272	LEU	0	0.043	0.009	15.620	0.029	0.029	0.000	0.000	0.000	0.000
264	B	273	GLY	0	-0.013	-0.016	19.664	0.012	0.012	0.000	0.000	0.000	0.000
265	B	274	GLY	0	-0.019	-0.025	22.122	0.018	0.018	0.000	0.000	0.000	0.000
266	B	275	LYS	1	0.899	0.973	22.441	0.776	0.776	0.000	0.000	0.000	0.000
267	B	276	GLU	-1	-0.855	-0.920	22.058	-0.696	-0.696	0.000	0.000	0.000	0.000
268	B	277	TYR	0	-0.027	-0.049	16.522	-0.031	-0.031	0.000	0.000	0.000	0.000
269	B	278	THR	0	0.001	-0.014	18.217	-0.049	-0.049	0.000	0.000	0.000	0.000
270	B	279	LEU	0	-0.037	-0.008	12.537	-0.084	-0.084	0.000	0.000	0.000	0.000
271	B	280	THR	0	0.032	0.008	16.990	0.120	0.120	0.000	0.000	0.000	0.000
272	B	281	SER	0	0.037	0.005	17.186	-0.145	-0.145	0.000	0.000	0.000	0.000
273	B	282	ALA	0	-0.001	-0.002	17.160	-0.077	-0.077	0.000	0.000	0.000	0.000
274	B	283	ASP	-1	-0.770	-0.875	13.847	-1.429	-1.429	0.000	0.000	0.000	0.000
275	B	284	TYR	0	-0.059	-0.053	12.513	-0.314	-0.314	0.000	0.000	0.000	0.000
276	B	285	VAL	0	-0.040	-0.007	13.659	-0.076	-0.076	0.000	0.000	0.000	0.000
277	B	286	PHE	0	0.042	0.020	8.122	-0.066	-0.066	0.000	0.000	0.000	0.000
278	B	287	GLN	0	-0.036	-0.028	14.292	0.158	0.158	0.000	0.000	0.000	0.000
279	B	288	GLU	-1	-0.873	-0.930	14.220	-0.961	-0.961	0.000	0.000	0.000	0.000
280	B	289	SER	0	-0.081	-0.039	18.020	0.116	0.116	0.000	0.000	0.000	0.000
281	B	290	TYR	0	0.095	0.036	20.913	-0.039	-0.039	0.000	0.000	0.000	0.000
282	B	291	SER	0	-0.049	-0.026	24.010	0.040	0.040	0.000	0.000	0.000	0.000
283	B	292	SER	0	0.047	0.017	24.668	-0.015	-0.015	0.000	0.000	0.000	0.000
284	B	293	LYS	1	0.887	0.932	26.514	0.186	0.186	0.000	0.000	0.000	0.000
285	B	294	LYS	1	0.944	0.981	21.179	0.336	0.336	0.000	0.000	0.000	0.000
286	B	295	LEU	0	-0.004	0.000	18.935	0.012	0.012	0.000	0.000	0.000	0.000
287	B	297	THR	0	0.017	-0.009	10.726	0.098	0.098	0.000	0.000	0.000	0.000
288	B	298	LEU	0	0.007	0.000	13.154	-0.086	-0.086	0.000	0.000	0.000	0.000
289	B	299	ALA	0	-0.012	0.020	9.180	-0.033	-0.033	0.000	0.000	0.000	0.000
290	B	300	ILE	0	0.019	-0.016	9.089	-0.602	-0.602	0.000	0.000	0.000	0.000
291	B	301	HIS	0	-0.007	0.005	6.191	0.465	0.465	0.000	0.000	0.000	0.000
292	B	302	ALA	0	0.008	-0.001	8.093	-0.187	-0.187	0.000	0.000	0.000	0.000
293	B	303	MET	0	-0.003	0.036	2.804	-0.683	1.559	2.923	-1.536	-3.629	0.015
294	B	304	ASP	-1	-0.832	-0.888	6.317	1.036	1.036	0.000	0.000	0.000	0.000
295	B	305	ILE	0	-0.018	0.000	5.373	0.650	0.650	0.000	0.000	0.000	0.000
296	B	306	PRO	0	0.013	-0.006	7.346	-0.683	-0.683	0.000	0.000	0.000	0.000
297	B	307	PRO	0	0.020	0.041	9.502	-0.160	-0.160	0.000	0.000	0.000	0.000
298	B	308	PRO	0	-0.008	-0.036	10.869	0.136	0.136	0.000	0.000	0.000	0.000
299	B	309	THR	0	-0.023	-0.009	6.751	-0.151	-0.151	0.000	0.000	0.000	0.000
300	B	310	GLY	0	0.032	0.019	9.802	-0.185	-0.185	0.000	0.000	0.000	0.000
301	B	311	PRO	0	0.006	-0.016	10.520	-0.031	-0.031	0.000	0.000	0.000	0.000
302	B	312	THR	0	-0.073	-0.028	8.280	-0.252	-0.252	0.000	0.000	0.000	0.000
303	B	313	TRP	0	0.031	0.009	9.844	0.305	0.305	0.000	0.000	0.000	0.000
304	B	314	ALA	0	0.005	0.011	5.235	0.143	0.143	0.000	0.000	0.000	0.000
305	B	315	LEU	0	-0.023	-0.023	7.368	-0.359	-0.359	0.000	0.000	0.000	0.000
306	B	316	GLY	0	0.095	0.048	5.480	-0.378	-0.378	0.000	0.000	0.000	0.000
307	B	317	ALA	0	0.003	-0.025	2.891	2.017	2.385	0.137	-0.124	-0.381	0.000
308	B	318	THR	0	-0.098	-0.053	5.001	1.158	1.222	-0.001	-0.005	-0.059	0.000
309	B	319	PHE	0	-0.005	0.002	8.267	0.795	0.795	0.000	0.000	0.000	0.000
310	B	320	ILE	0	-0.009	-0.004	5.585	0.471	0.471	0.000	0.000	0.000	0.000
311	B	321	ARG	1	0.862	0.929	5.864	4.109	4.109	0.000	0.000	0.000	0.000
312	B	322	LYS	1	0.830	0.940	9.694	1.639	1.639	0.000	0.000	0.000	0.000
313	B	323	PHE	0	-0.041	-0.024	12.104	0.379	0.379	0.000	0.000	0.000	0.000
314	B	324	TYR	0	0.111	0.054	11.543	-0.345	-0.345	0.000	0.000	0.000	0.000
315	B	325	THR	0	-0.036	-0.027	10.502	0.052	0.052	0.000	0.000	0.000	0.000
316	B	326	GLU	-1	-0.868	-0.904	12.219	-1.098	-1.098	0.000	0.000	0.000	0.000
317	B	327	PHE	0	0.004	0.002	9.360	-0.028	-0.028	0.000	0.000	0.000	0.000
318	B	328	ASP	-1	-0.758	-0.859	14.218	-0.739	-0.739	0.000	0.000	0.000	0.000
319	B	329	ARG	1	0.921	0.927	13.922	1.026	1.026	0.000	0.000	0.000	0.000
320	B	330	ARG	1	0.903	0.968	17.584	0.600	0.600	0.000	0.000	0.000	0.000
321	B	331	ASN	0	-0.094	-0.088	20.830	0.135	0.135	0.000	0.000	0.000	0.000
322	B	332	ASN	0	-0.008	0.024	17.161	-0.039	-0.039	0.000	0.000	0.000	0.000
323	B	333	ARG	1	0.874	0.933	17.557	0.862	0.862	0.000	0.000	0.000	0.000
324	B	334	ILE	0	0.054	0.030	12.068	-0.076	-0.076	0.000	0.000	0.000	0.000
325	B	335	GLY	0	-0.024	-0.011	16.182	0.172	0.172	0.000	0.000	0.000	0.000
326	B	336	PHE	0	0.006	0.009	12.257	-0.177	-0.177	0.000	0.000	0.000	0.000
327	B	337	ALA	0	0.029	0.018	15.933	0.185	0.185	0.000	0.000	0.000	0.000
328	B	338	LEU	0	-0.038	-0.018	15.883	-0.166	-0.166	0.000	0.000	0.000	0.000
329	B	339	ALA	0	0.013	-0.003	13.249	0.093	0.093	0.000	0.000	0.000	0.000
330	B	340	ARG	0	0.072	0.053	15.322	-0.130	-0.130	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #331(B:400:22X )