FMO DATABASE

FMODB ID: G61Q1

Calculation Name: 3V6M-J-Xray372

Preferred Name: Caspase-6

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3V6M

Chain ID: J

ChEMBL ID: CHEMBL3308

UniProt ID: P55212

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	206
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2554684.884359
FMO2-HF: Nuclear repulsion	2469863.446776
FMO2-HF: Total energy	-84821.437583
FMO2-MP2: Total energy	-85063.762311

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(J:31:PHE)

Summations of interaction energy for fragment #1(J:31:PHE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.059	2.824	-0.026	-0.649	-1.09	0.001

Interaction energy analysis for fragmet #1(J:31:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.034

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	J	33	PRO	0	0.022	0.022	3.807	-1.078	0.687	-0.026	-0.649	-1.090	0.001
4	J	34	ALA	0	-0.089	-0.051	5.404	0.417	0.417	0.000	0.000	0.000	0.000
5	J	35	GLU	-1	-0.925	-0.959	5.264	2.376	2.376	0.000	0.000	0.000	0.000
6	J	36	LYS	1	0.943	0.965	7.867	-0.360	-0.360	0.000	0.000	0.000	0.000
7	J	37	TYR	0	-0.021	-0.049	10.222	0.123	0.123	0.000	0.000	0.000	0.000
8	J	38	LYS	1	0.833	0.893	11.814	-0.273	-0.273	0.000	0.000	0.000	0.000
9	J	39	MET	0	-0.048	-0.020	14.174	-0.048	-0.048	0.000	0.000	0.000	0.000
10	J	40	ASP	-1	-0.841	-0.892	17.582	0.254	0.254	0.000	0.000	0.000	0.000
11	J	41	HIS	0	-0.049	-0.016	16.122	0.019	0.019	0.000	0.000	0.000	0.000
12	J	42	ARG	1	0.934	0.957	21.210	-0.086	-0.086	0.000	0.000	0.000	0.000
13	J	43	ARG	1	0.832	0.891	24.134	-0.061	-0.061	0.000	0.000	0.000	0.000
14	J	44	ARG	1	0.868	0.935	20.900	-0.040	-0.040	0.000	0.000	0.000	0.000
15	J	45	GLY	0	0.026	-0.003	21.923	-0.001	-0.001	0.000	0.000	0.000	0.000
16	J	46	ILE	0	-0.028	-0.011	24.123	-0.002	-0.002	0.000	0.000	0.000	0.000
17	J	47	ALA	0	-0.006	0.000	25.050	-0.005	-0.005	0.000	0.000	0.000	0.000
18	J	48	LEU	0	-0.005	-0.007	27.230	0.003	0.003	0.000	0.000	0.000	0.000
19	J	49	ILE	0	0.017	0.011	28.981	-0.006	-0.006	0.000	0.000	0.000	0.000
20	J	50	PHE	0	-0.006	-0.004	29.990	0.004	0.004	0.000	0.000	0.000	0.000
21	J	51	ASN	0	0.003	-0.023	33.777	-0.006	-0.006	0.000	0.000	0.000	0.000
22	J	52	HIS	0	0.006	0.013	35.744	0.003	0.003	0.000	0.000	0.000	0.000
23	J	53	GLU	-1	-0.870	-0.931	39.058	-0.021	-0.021	0.000	0.000	0.000	0.000
24	J	54	ARG	1	0.939	0.971	42.245	0.015	0.015	0.000	0.000	0.000	0.000
25	J	55	PHE	0	-0.025	-0.010	39.557	-0.001	-0.001	0.000	0.000	0.000	0.000
26	J	56	PHE	0	0.025	0.011	44.931	0.001	0.001	0.000	0.000	0.000	0.000
27	J	57	TRP	0	0.042	0.013	47.109	-0.001	-0.001	0.000	0.000	0.000	0.000
28	J	58	HIS	0	-0.011	-0.009	49.791	-0.001	-0.001	0.000	0.000	0.000	0.000
29	J	59	LEU	0	-0.038	-0.002	42.623	-0.001	-0.001	0.000	0.000	0.000	0.000
30	J	60	THR	0	-0.052	-0.016	46.103	-0.001	-0.001	0.000	0.000	0.000	0.000
31	J	61	LEU	0	-0.018	0.003	41.428	-0.002	-0.002	0.000	0.000	0.000	0.000
32	J	62	PRO	0	-0.001	0.005	43.709	0.002	0.002	0.000	0.000	0.000	0.000
33	J	63	GLU	-1	-0.824	-0.914	44.084	-0.020	-0.020	0.000	0.000	0.000	0.000
34	J	64	ARG	1	0.859	0.941	36.199	0.035	0.035	0.000	0.000	0.000	0.000
35	J	65	ARG	1	0.780	0.852	42.377	0.022	0.022	0.000	0.000	0.000	0.000
36	J	66	GLY	0	0.029	0.017	41.828	-0.002	-0.002	0.000	0.000	0.000	0.000
37	J	67	THR	0	0.052	0.033	37.660	-0.003	-0.003	0.000	0.000	0.000	0.000
38	J	68	CYS	0	-0.015	-0.011	38.045	0.000	0.000	0.000	0.000	0.000	0.000
39	J	69	ALA	0	0.044	0.035	39.399	0.001	0.001	0.000	0.000	0.000	0.000
40	J	70	ASP	-1	-0.771	-0.873	34.773	-0.038	-0.038	0.000	0.000	0.000	0.000
41	J	71	ARG	1	0.830	0.906	34.615	0.014	0.014	0.000	0.000	0.000	0.000
42	J	72	ASP	-1	-0.842	-0.910	35.036	-0.011	-0.011	0.000	0.000	0.000	0.000
43	J	73	ASN	0	-0.047	-0.034	34.598	0.004	0.004	0.000	0.000	0.000	0.000
44	J	74	LEU	0	0.045	-0.005	29.052	0.000	0.000	0.000	0.000	0.000	0.000
45	J	75	THR	0	-0.009	-0.020	31.015	0.002	0.002	0.000	0.000	0.000	0.000
46	J	76	ARG	1	0.928	0.983	32.753	0.019	0.019	0.000	0.000	0.000	0.000
47	J	77	ARG	1	0.913	0.965	29.180	0.024	0.024	0.000	0.000	0.000	0.000
48	J	78	PHE	0	0.042	0.011	24.279	0.001	0.001	0.000	0.000	0.000	0.000
49	J	79	SER	0	0.001	0.003	28.274	0.006	0.006	0.000	0.000	0.000	0.000
50	J	80	ASP	-1	-0.907	-0.936	30.123	0.007	0.007	0.000	0.000	0.000	0.000
51	J	81	LEU	0	-0.069	-0.024	24.240	0.004	0.004	0.000	0.000	0.000	0.000
52	J	82	GLY	0	-0.025	-0.019	25.322	0.007	0.007	0.000	0.000	0.000	0.000
53	J	83	PHE	0	-0.048	-0.035	22.006	0.005	0.005	0.000	0.000	0.000	0.000
54	J	84	GLU	-1	-0.914	-0.952	27.453	0.025	0.025	0.000	0.000	0.000	0.000
55	J	85	VAL	0	-0.020	-0.015	29.400	-0.003	-0.003	0.000	0.000	0.000	0.000
56	J	86	LYS	1	0.919	0.964	31.051	-0.011	-0.011	0.000	0.000	0.000	0.000
57	J	87	CYS	0	-0.025	-0.003	32.696	-0.004	-0.004	0.000	0.000	0.000	0.000
58	J	88	PHE	0	0.023	-0.005	33.209	0.003	0.003	0.000	0.000	0.000	0.000
59	J	89	ASN	0	0.027	0.023	37.080	-0.005	-0.005	0.000	0.000	0.000	0.000
60	J	90	ASP	-1	-0.777	-0.893	39.712	-0.017	-0.017	0.000	0.000	0.000	0.000
61	J	91	LEU	0	-0.057	0.000	36.228	0.001	0.001	0.000	0.000	0.000	0.000
62	J	92	LYS	1	1.021	0.998	39.629	0.009	0.009	0.000	0.000	0.000	0.000
63	J	93	ALA	0	0.002	-0.012	37.732	0.001	0.001	0.000	0.000	0.000	0.000
64	J	94	GLU	-1	-0.913	-0.956	37.229	-0.010	-0.010	0.000	0.000	0.000	0.000
65	J	95	GLU	-1	-0.857	-0.940	37.828	-0.008	-0.008	0.000	0.000	0.000	0.000
66	J	96	LEU	0	-0.037	-0.014	32.411	0.001	0.001	0.000	0.000	0.000	0.000
67	J	97	LEU	0	0.030	-0.002	32.444	0.000	0.000	0.000	0.000	0.000	0.000
68	J	98	LEU	0	0.024	0.014	33.053	0.001	0.001	0.000	0.000	0.000	0.000
69	J	99	LYS	1	0.897	0.975	33.109	0.001	0.001	0.000	0.000	0.000	0.000
70	J	100	ILE	0	-0.021	-0.017	27.460	0.002	0.002	0.000	0.000	0.000	0.000
71	J	101	HIS	0	0.042	0.022	28.842	0.000	0.000	0.000	0.000	0.000	0.000
72	J	102	GLU	-1	-0.882	-0.933	29.669	0.009	0.009	0.000	0.000	0.000	0.000
73	J	103	VAL	0	0.006	-0.009	26.646	0.004	0.004	0.000	0.000	0.000	0.000
74	J	104	SER	0	-0.102	-0.045	25.248	0.003	0.003	0.000	0.000	0.000	0.000
75	J	105	THR	0	-0.073	-0.035	25.263	0.003	0.003	0.000	0.000	0.000	0.000
76	J	106	VAL	0	0.004	0.022	26.819	0.005	0.005	0.000	0.000	0.000	0.000
77	J	107	SER	0	0.004	0.000	25.131	0.001	0.001	0.000	0.000	0.000	0.000
78	J	108	HIS	1	0.857	0.907	21.459	-0.019	-0.019	0.000	0.000	0.000	0.000
79	J	109	ALA	0	0.052	0.026	20.609	0.005	0.005	0.000	0.000	0.000	0.000
80	J	110	ASP	-1	-0.807	-0.867	20.634	0.086	0.086	0.000	0.000	0.000	0.000
81	J	111	ALA	0	-0.018	-0.015	21.432	-0.001	-0.001	0.000	0.000	0.000	0.000
82	J	112	ASP	-1	-0.684	-0.842	18.305	0.109	0.109	0.000	0.000	0.000	0.000
83	J	113	CYS	0	-0.065	-0.015	17.084	-0.008	-0.008	0.000	0.000	0.000	0.000
84	J	114	PHE	0	-0.026	-0.012	18.961	0.010	0.010	0.000	0.000	0.000	0.000
85	J	115	VAL	0	0.031	0.035	20.929	-0.013	-0.013	0.000	0.000	0.000	0.000
86	J	116	CYS	0	-0.028	-0.004	23.512	0.010	0.010	0.000	0.000	0.000	0.000
87	J	117	VAL	0	-0.009	-0.007	25.833	-0.008	-0.008	0.000	0.000	0.000	0.000
88	J	118	PHE	0	-0.008	-0.008	27.193	0.006	0.006	0.000	0.000	0.000	0.000
89	J	119	LEU	0	-0.016	-0.008	31.021	-0.005	-0.005	0.000	0.000	0.000	0.000
90	J	120	SER	0	0.017	-0.009	34.047	0.004	0.004	0.000	0.000	0.000	0.000
91	J	121	HIS	0	0.001	-0.010	35.856	-0.005	-0.005	0.000	0.000	0.000	0.000
92	J	122	GLY	0	0.028	-0.010	34.193	0.001	0.001	0.000	0.000	0.000	0.000
93	J	123	GLU	-1	-0.846	-0.885	35.211	-0.040	-0.040	0.000	0.000	0.000	0.000
94	J	124	GLY	0	0.008	-0.001	33.631	0.001	0.001	0.000	0.000	0.000	0.000
95	J	125	ASN	0	-0.001	0.000	29.377	-0.001	-0.001	0.000	0.000	0.000	0.000
96	J	126	HIS	0	0.000	-0.016	30.718	0.003	0.003	0.000	0.000	0.000	0.000
97	J	127	ILE	0	-0.038	-0.008	31.328	-0.002	-0.002	0.000	0.000	0.000	0.000
98	J	128	TYR	0	-0.018	-0.020	33.691	0.003	0.003	0.000	0.000	0.000	0.000
99	J	129	ALA	0	-0.046	-0.006	36.991	0.000	0.000	0.000	0.000	0.000	0.000
100	J	130	TYR	0	0.037	0.001	38.206	0.000	0.000	0.000	0.000	0.000	0.000
101	J	131	ASP	-1	-0.795	-0.920	41.676	-0.018	-0.018	0.000	0.000	0.000	0.000
102	J	132	ALA	0	0.017	0.011	40.408	0.000	0.000	0.000	0.000	0.000	0.000
103	J	133	LYS	1	0.876	0.959	36.600	0.037	0.037	0.000	0.000	0.000	0.000
104	J	134	ILE	0	0.019	0.008	31.936	0.002	0.002	0.000	0.000	0.000	0.000
105	J	135	GLU	-1	-0.906	-0.946	30.182	-0.048	-0.048	0.000	0.000	0.000	0.000
106	J	136	ILE	0	0.023	-0.004	25.832	0.002	0.002	0.000	0.000	0.000	0.000
107	J	137	GLN	0	0.011	0.007	22.773	0.001	0.001	0.000	0.000	0.000	0.000
108	J	138	THR	0	-0.030	-0.016	25.753	0.002	0.002	0.000	0.000	0.000	0.000
109	J	139	LEU	0	0.027	0.024	27.618	0.004	0.004	0.000	0.000	0.000	0.000
110	J	140	THR	0	0.007	-0.016	21.979	0.002	0.002	0.000	0.000	0.000	0.000
111	J	141	GLY	0	-0.015	-0.007	22.287	-0.001	-0.001	0.000	0.000	0.000	0.000
112	J	142	LEU	0	-0.018	-0.011	22.978	0.004	0.004	0.000	0.000	0.000	0.000
113	J	143	PHE	0	0.011	-0.013	20.645	0.007	0.007	0.000	0.000	0.000	0.000
114	J	144	LYS	1	0.945	0.978	18.090	0.065	0.065	0.000	0.000	0.000	0.000
115	J	145	GLY	0	0.030	0.003	16.507	0.009	0.009	0.000	0.000	0.000	0.000
116	J	146	DAS	-1	-0.885	-0.937	17.407	0.016	0.016	0.000	0.000	0.000	0.000
117	J	147	LYS	1	0.922	0.987	20.228	0.006	0.006	0.000	0.000	0.000	0.000
118	J	148	CYS	0	-0.062	-0.024	20.773	0.007	0.007	0.000	0.000	0.000	0.000
119	J	149	HIS	0	0.040	0.011	18.888	0.005	0.005	0.000	0.000	0.000	0.000
120	J	150	SER	0	-0.024	-0.014	18.128	0.006	0.006	0.000	0.000	0.000	0.000
121	J	151	LEU	0	0.023	-0.006	17.800	0.010	0.010	0.000	0.000	0.000	0.000
122	J	152	VAL	0	-0.018	0.001	12.866	-0.020	-0.020	0.000	0.000	0.000	0.000
123	J	153	GLY	0	0.008	0.014	10.843	0.030	0.030	0.000	0.000	0.000	0.000
124	J	154	LYS	1	0.761	0.899	11.643	-0.066	-0.066	0.000	0.000	0.000	0.000
125	J	155	PRO	0	0.008	0.007	13.696	-0.026	-0.026	0.000	0.000	0.000	0.000
126	J	156	LYS	1	0.843	0.937	14.522	0.087	0.087	0.000	0.000	0.000	0.000
127	J	157	ILE	0	0.012	0.005	18.084	-0.020	-0.020	0.000	0.000	0.000	0.000
128	J	158	PHE	0	0.012	-0.008	20.165	0.015	0.015	0.000	0.000	0.000	0.000
129	J	159	ILE	0	0.002	0.007	23.190	-0.011	-0.011	0.000	0.000	0.000	0.000
130	J	160	ILE	0	0.003	-0.005	25.626	0.009	0.009	0.000	0.000	0.000	0.000
131	J	161	GLN	0	-0.030	-0.008	28.248	-0.008	-0.008	0.000	0.000	0.000	0.000
132	J	162	ALA	0	0.009	-0.015	31.293	0.005	0.005	0.000	0.000	0.000	0.000
133	J	163	CYS	0	0.019	0.038	33.607	-0.003	-0.003	0.000	0.000	0.000	0.000
134	J	198	TYR	0	0.011	-0.012	26.520	-0.001	-0.001	0.000	0.000	0.000	0.000
135	J	199	THR	0	-0.011	0.007	24.002	0.002	0.002	0.000	0.000	0.000	0.000
136	J	200	LEU	0	0.019	0.019	20.018	-0.005	-0.005	0.000	0.000	0.000	0.000
137	J	201	PRO	0	0.011	-0.008	16.851	0.014	0.014	0.000	0.000	0.000	0.000
138	J	202	ALA	0	0.025	0.013	18.424	-0.003	-0.003	0.000	0.000	0.000	0.000
139	J	203	GLY	0	-0.018	-0.019	15.529	0.010	0.010	0.000	0.000	0.000	0.000
140	J	204	ALA	0	0.030	0.007	10.300	-0.010	-0.010	0.000	0.000	0.000	0.000
141	J	205	ASP	-1	-0.816	-0.882	9.928	-0.170	-0.170	0.000	0.000	0.000	0.000
142	J	206	PHE	0	-0.029	-0.004	12.465	0.041	0.041	0.000	0.000	0.000	0.000
143	J	207	LEU	0	-0.018	-0.011	15.435	-0.032	-0.032	0.000	0.000	0.000	0.000
144	J	208	MET	0	-0.031	0.003	17.500	0.025	0.025	0.000	0.000	0.000	0.000
145	J	209	CYS	0	-0.008	0.000	20.836	-0.015	-0.015	0.000	0.000	0.000	0.000
146	J	210	TYR	0	0.013	-0.020	22.665	0.016	0.016	0.000	0.000	0.000	0.000
147	J	211	SER	0	-0.004	-0.015	26.188	-0.005	-0.005	0.000	0.000	0.000	0.000
148	J	212	VAL	0	-0.020	0.018	27.959	0.002	0.002	0.000	0.000	0.000	0.000
149	J	222	THR	0	0.027	0.002	41.701	0.001	0.001	0.000	0.000	0.000	0.000
150	J	223	VAL	0	0.042	0.010	42.046	0.000	0.000	0.000	0.000	0.000	0.000
151	J	224	ASN	0	-0.015	-0.004	41.799	0.003	0.003	0.000	0.000	0.000	0.000
152	J	225	GLY	0	0.014	0.028	38.100	0.000	0.000	0.000	0.000	0.000	0.000
153	J	226	SER	0	-0.051	-0.050	34.822	-0.002	-0.002	0.000	0.000	0.000	0.000
154	J	227	TRP	0	0.036	0.000	34.660	-0.001	-0.001	0.000	0.000	0.000	0.000
155	J	228	TYR	0	0.073	0.044	25.162	0.002	0.002	0.000	0.000	0.000	0.000
156	J	229	ILE	0	0.006	0.012	30.336	-0.002	-0.002	0.000	0.000	0.000	0.000
157	J	230	GLN	0	-0.027	-0.042	31.861	0.000	0.000	0.000	0.000	0.000	0.000
158	J	231	ASP	-1	-0.788	-0.898	30.606	-0.057	-0.057	0.000	0.000	0.000	0.000
159	J	232	LEU	0	-0.024	-0.015	25.089	-0.002	-0.002	0.000	0.000	0.000	0.000
160	J	233	CYS	0	-0.028	-0.014	28.011	0.003	0.003	0.000	0.000	0.000	0.000
161	J	234	GLU	-1	-0.956	-0.969	30.464	-0.040	-0.040	0.000	0.000	0.000	0.000
162	J	235	MET	0	-0.050	-0.032	26.167	0.001	0.001	0.000	0.000	0.000	0.000
163	J	236	LEU	0	0.004	-0.001	24.493	0.002	0.002	0.000	0.000	0.000	0.000
164	J	237	GLY	0	-0.030	-0.011	26.990	0.006	0.006	0.000	0.000	0.000	0.000
165	J	238	LYS	1	0.920	0.970	29.158	0.046	0.046	0.000	0.000	0.000	0.000
166	J	239	TYR	0	0.020	-0.011	24.223	0.004	0.004	0.000	0.000	0.000	0.000
167	J	240	GLY	0	0.014	0.023	23.587	-0.004	-0.004	0.000	0.000	0.000	0.000
168	J	241	SER	0	-0.007	-0.018	22.638	0.001	0.001	0.000	0.000	0.000	0.000
169	J	242	SER	0	-0.040	-0.027	22.217	0.006	0.006	0.000	0.000	0.000	0.000
170	J	243	LEU	0	-0.014	-0.004	20.015	0.004	0.004	0.000	0.000	0.000	0.000
171	J	244	GLU	-1	-0.785	-0.826	13.585	-0.235	-0.235	0.000	0.000	0.000	0.000
172	J	245	PHE	0	0.031	-0.008	16.808	-0.008	-0.008	0.000	0.000	0.000	0.000
173	J	246	THR	0	-0.031	-0.066	14.537	-0.005	-0.005	0.000	0.000	0.000	0.000
174	J	247	GLU	-1	-0.836	-0.910	17.223	-0.173	-0.173	0.000	0.000	0.000	0.000
175	J	248	LEU	0	-0.036	-0.010	18.793	0.015	0.015	0.000	0.000	0.000	0.000
176	J	249	LEU	0	-0.002	-0.017	19.102	0.011	0.011	0.000	0.000	0.000	0.000
177	J	250	THR	0	-0.024	-0.015	19.400	0.003	0.003	0.000	0.000	0.000	0.000
178	J	251	LEU	0	-0.049	-0.029	22.067	0.009	0.009	0.000	0.000	0.000	0.000
179	J	252	VAL	0	-0.006	0.013	24.824	0.009	0.009	0.000	0.000	0.000	0.000
180	J	253	ASN	0	0.023	0.010	22.850	0.015	0.015	0.000	0.000	0.000	0.000
181	J	254	ARG	1	0.973	0.998	25.709	0.114	0.114	0.000	0.000	0.000	0.000
182	J	255	LYS	1	0.892	0.942	28.323	0.065	0.065	0.000	0.000	0.000	0.000
183	J	256	VAL	0	0.014	-0.003	30.074	0.006	0.006	0.000	0.000	0.000	0.000
184	J	257	GLU	-1	-0.948	-0.962	30.229	-0.091	-0.091	0.000	0.000	0.000	0.000
185	J	258	GLN	0	-0.064	-0.048	32.147	0.000	0.000	0.000	0.000	0.000	0.000
186	J	259	ARG	1	0.801	0.926	34.576	0.056	0.056	0.000	0.000	0.000	0.000
187	J	260	ARG	1	0.942	0.983	34.489	0.072	0.072	0.000	0.000	0.000	0.000
188	J	261	VAL	0	-0.002	0.007	39.218	0.002	0.002	0.000	0.000	0.000	0.000
189	J	275	VAL	0	-0.019	-0.025	27.505	0.003	0.003	0.000	0.000	0.000	0.000
190	J	276	PRO	0	-0.026	-0.012	26.791	-0.002	-0.002	0.000	0.000	0.000	0.000
191	J	277	CYS	0	0.027	0.004	23.471	-0.013	-0.013	0.000	0.000	0.000	0.000
192	J	278	PHE	0	-0.015	-0.004	16.282	0.011	0.011	0.000	0.000	0.000	0.000
193	J	279	ALA	0	0.029	0.014	18.186	-0.015	-0.015	0.000	0.000	0.000	0.000
194	J	280	SER	0	0.011	-0.003	12.668	0.024	0.024	0.000	0.000	0.000	0.000
195	J	281	MET	0	-0.013	0.014	12.409	-0.018	-0.018	0.000	0.000	0.000	0.000
196	J	282	LEU	0	-0.033	-0.005	11.075	0.009	0.009	0.000	0.000	0.000	0.000
197	J	283	THR	0	-0.034	-0.026	5.630	-0.043	-0.043	0.000	0.000	0.000	0.000
198	J	284	LYS	1	0.921	0.979	5.607	-0.639	-0.639	0.000	0.000	0.000	0.000
199	J	285	LYS	1	0.948	0.990	7.864	0.481	0.481	0.000	0.000	0.000	0.000
200	J	286	LEU	0	-0.016	-0.013	10.838	0.103	0.103	0.000	0.000	0.000	0.000
201	J	287	HIS	0	0.001	0.000	14.155	-0.034	-0.034	0.000	0.000	0.000	0.000
202	J	288	PHE	0	0.005	-0.009	17.219	0.019	0.019	0.000	0.000	0.000	0.000
203	J	289	PHE	0	0.003	0.009	17.277	0.000	0.000	0.000	0.000	0.000	0.000
204	J	290	PRO	0	0.036	0.014	21.993	0.006	0.006	0.000	0.000	0.000	0.000
205	J	291	LYS	1	0.820	0.911	21.663	-0.090	-0.090	0.000	0.000	0.000	0.000
206	J	292	SER	0	0.014	0.020	24.875	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(J:31:PHE)