FMO DATABASE

FMODB ID: 3JJQL

Calculation Name: 3V7I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V7I

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K464

Base Structure: X-ray

Registration Date: 2023-09-21

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	390
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6062285.367596
FMO2-HF: Nuclear repulsion	5915968.577667
FMO2-HF: Total energy	-146316.789929
FMO2-MP2: Total energy	-146745.714146

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:ALA)

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

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.
1.433	2.728	-0.016	-0.634	-0.645	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.026

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].
3	A	2	ALA	0	0.008	0.008	3.870	1.026	2.321	-0.016	-0.634	-0.645
4	A	3	ALA	0	-0.013	0.015	6.136	-0.337	-0.337	0.000	0.000	0.000
5	A	4	TYR	0	-0.019	-0.008	9.324	0.229	0.229	0.000	0.000	0.000
6	A	5	LEU	0	0.031	0.015	13.070	-0.049	-0.049	0.000	0.000	0.000
7	A	6	CYS	0	-0.016	0.004	16.366	0.023	0.023	0.000	0.000	0.000
8	A	7	ALA	0	0.012	0.008	19.981	0.003	0.003	0.000	0.000	0.000
9	A	8	PRO	0	-0.004	0.008	22.533	-0.011	-0.011	0.000	0.000	0.000
10	A	9	ALA	0	0.005	0.012	24.468	0.006	0.006	0.000	0.000	0.000
11	A	10	VAL	0	-0.025	-0.035	27.664	-0.002	-0.002	0.000	0.000	0.000
12	A	11	ILE	0	-0.027	-0.002	30.031	0.002	0.002	0.000	0.000	0.000
13	A	12	HIS	0	0.053	0.026	32.352	-0.003	-0.003	0.000	0.000	0.000
14	A	13	GLY	0	-0.016	-0.012	35.076	-0.002	-0.002	0.000	0.000	0.000
15	A	14	GLU	-1	-0.782	-0.848	37.944	-0.008	-0.008	0.000	0.000	0.000
16	A	15	HIS	0	-0.026	-0.001	41.032	0.002	0.002	0.000	0.000	0.000
17	A	16	SER	0	-0.005	-0.001	42.458	0.001	0.001	0.000	0.000	0.000
18	A	17	VAL	0	0.007	0.011	43.038	-0.001	-0.001	0.000	0.000	0.000
19	A	18	GLU	-1	-0.796	-0.913	43.701	0.011	0.011	0.000	0.000	0.000
20	A	19	THR	0	-0.049	-0.060	43.356	-0.001	-0.001	0.000	0.000	0.000
21	A	20	ARG	1	0.779	0.863	45.784	-0.007	-0.007	0.000	0.000	0.000
22	A	21	GLU	-1	-0.799	-0.887	48.121	0.005	0.005	0.000	0.000	0.000
23	A	22	ILE	0	0.029	0.022	43.401	-0.001	-0.001	0.000	0.000	0.000
24	A	23	VAL	0	-0.058	-0.030	47.701	0.000	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.902	-0.937	49.866	0.005	0.005	0.000	0.000	0.000
26	A	25	GLU	-1	-0.821	-0.903	48.911	0.001	0.001	0.000	0.000	0.000
27	A	26	VAL	0	0.004	0.003	47.491	0.000	0.000	0.000	0.000	0.000
28	A	27	ARG	1	0.759	0.834	50.932	-0.010	-0.010	0.000	0.000	0.000
29	A	28	GLY	0	0.004	0.010	54.163	0.000	0.000	0.000	0.000	0.000
30	A	29	ARG	1	0.884	0.933	51.679	0.000	0.000	0.000	0.000	0.000
31	A	30	HIS	0	-0.096	-0.035	50.594	0.000	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.010	0.020	55.205	0.001	0.001	0.000	0.000	0.000
33	A	32	HIS	0	-0.025	-0.012	58.143	0.001	0.001	0.000	0.000	0.000
34	A	33	ALA	0	0.070	0.032	53.473	0.000	0.000	0.000	0.000	0.000
35	A	34	PRO	0	-0.018	-0.012	52.815	0.001	0.001	0.000	0.000	0.000
36	A	35	TRP	0	0.018	0.003	49.778	0.001	0.001	0.000	0.000	0.000
37	A	36	ALA	0	0.056	0.038	51.589	0.001	0.001	0.000	0.000	0.000
38	A	37	PRO	0	-0.014	-0.020	53.841	0.000	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.902	0.948	48.960	-0.014	-0.014	0.000	0.000	0.000
40	A	39	ILE	0	0.026	0.031	48.604	0.001	0.001	0.000	0.000	0.000
41	A	40	ASP	-1	-0.753	-0.841	48.206	0.013	0.013	0.000	0.000	0.000
42	A	41	GLY	0	-0.001	0.007	48.214	0.001	0.001	0.000	0.000	0.000
43	A	42	ILE	0	-0.032	-0.024	43.514	0.002	0.002	0.000	0.000	0.000
44	A	43	ALA	0	0.051	0.032	43.631	0.001	0.001	0.000	0.000	0.000
45	A	44	ALA	0	0.014	0.020	43.703	0.001	0.001	0.000	0.000	0.000
46	A	45	SER	0	-0.112	-0.071	41.894	0.002	0.002	0.000	0.000	0.000
47	A	46	THR	0	-0.054	-0.041	39.186	0.002	0.002	0.000	0.000	0.000
48	A	47	GLY	0	0.001	0.007	38.379	0.002	0.002	0.000	0.000	0.000
49	A	48	ILE	0	-0.034	0.003	37.097	0.001	0.001	0.000	0.000	0.000
50	A	49	GLU	-1	-0.898	-0.916	40.444	0.017	0.017	0.000	0.000	0.000
51	A	50	SER	0	-0.048	-0.022	41.695	-0.001	-0.001	0.000	0.000	0.000
52	A	51	ARG	1	0.824	0.895	38.131	-0.009	-0.009	0.000	0.000	0.000
53	A	52	GLY	0	0.041	0.043	38.171	-0.001	-0.001	0.000	0.000	0.000
54	A	53	TRP	0	-0.041	-0.041	37.895	-0.001	-0.001	0.000	0.000	0.000
55	A	54	MET	0	-0.050	-0.032	33.800	-0.001	-0.001	0.000	0.000	0.000
56	A	55	LEU	0	-0.055	-0.022	39.709	-0.002	-0.002	0.000	0.000	0.000
57	A	56	PRO	0	0.059	0.041	43.290	0.001	0.001	0.000	0.000	0.000
58	A	57	LEU	0	0.042	0.007	45.786	-0.001	-0.001	0.000	0.000	0.000
59	A	58	GLU	-1	-0.913	-0.967	46.902	-0.004	-0.004	0.000	0.000	0.000
60	A	59	ALA	0	-0.011	-0.003	45.642	-0.001	-0.001	0.000	0.000	0.000
61	A	60	ALA	0	-0.036	-0.008	44.310	-0.001	-0.001	0.000	0.000	0.000
62	A	61	VAL	0	-0.040	-0.035	46.157	0.000	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.016	0.008	49.713	0.000	0.000	0.000	0.000	0.000
64	A	63	PRO	0	-0.018	-0.019	51.123	-0.001	-0.001	0.000	0.000	0.000
65	A	64	GLY	0	0.042	0.034	51.965	0.000	0.000	0.000	0.000	0.000
66	A	65	GLY	0	-0.044	-0.009	52.820	0.000	0.000	0.000	0.000	0.000
67	A	66	GLY	0	-0.021	-0.020	53.914	0.000	0.000	0.000	0.000	0.000
68	A	67	GLY	0	0.019	0.020	54.609	-0.001	-0.001	0.000	0.000	0.000
69	A	68	ASP	-1	-0.863	-0.950	57.267	-0.012	-0.012	0.000	0.000	0.000
70	A	69	LEU	0	-0.036	-0.017	59.232	0.000	0.000	0.000	0.000	0.000
71	A	70	GLY	0	0.037	0.023	62.323	0.000	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.019	0.002	61.767	0.000	0.000	0.000	0.000	0.000
73	A	72	ALA	0	-0.028	-0.018	62.388	0.000	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.821	0.876	64.309	0.008	0.008	0.000	0.000	0.000
75	A	74	GLU	-1	-0.819	-0.892	67.074	-0.009	-0.009	0.000	0.000	0.000
76	A	75	ALA	0	-0.071	-0.041	65.867	0.000	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.044	-0.014	67.974	0.000	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.033	-0.022	70.571	0.000	0.000	0.000	0.000	0.000
79	A	78	ARG	1	0.801	0.872	69.701	0.009	0.009	0.000	0.000	0.000
80	A	79	ASP	-1	-0.829	-0.912	73.589	-0.008	-0.008	0.000	0.000	0.000
81	A	80	GLY	0	-0.034	-0.001	76.296	0.000	0.000	0.000	0.000	0.000
82	A	81	PHE	0	-0.085	-0.036	76.923	0.000	0.000	0.000	0.000	0.000
83	A	82	THR	0	-0.038	-0.011	74.931	0.000	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.734	-0.863	75.163	-0.008	-0.008	0.000	0.000	0.000
85	A	84	GLN	0	0.015	0.009	74.900	0.000	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.841	-0.903	75.377	-0.004	-0.004	0.000	0.000	0.000
87	A	86	ALA	0	0.079	0.046	71.634	0.000	0.000	0.000	0.000	0.000
88	A	87	ASN	0	-0.028	-0.016	70.777	-0.001	-0.001	0.000	0.000	0.000
89	A	88	ARG	1	0.848	0.905	70.760	0.004	0.004	0.000	0.000	0.000
90	A	89	ALA	0	0.010	0.013	70.168	0.000	0.000	0.000	0.000	0.000
91	A	90	ILE	0	0.017	-0.005	66.199	0.000	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.001	0.004	65.851	0.000	0.000	0.000	0.000	0.000
93	A	92	ALA	0	-0.022	-0.014	66.466	0.000	0.000	0.000	0.000	0.000
94	A	93	LEU	0	-0.018	-0.010	63.309	0.000	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.879	0.938	60.407	0.010	0.010	0.000	0.000	0.000
96	A	95	ALA	0	-0.016	0.006	61.840	0.000	0.000	0.000	0.000	0.000
97	A	96	VAL	0	-0.021	-0.001	59.157	0.001	0.001	0.000	0.000	0.000
98	A	97	PRO	0	-0.003	0.003	57.124	-0.001	-0.001	0.000	0.000	0.000
99	A	98	ALA	0	-0.020	-0.007	54.737	0.000	0.000	0.000	0.000	0.000
100	A	99	SER	0	0.034	0.000	49.741	0.000	0.000	0.000	0.000	0.000
101	A	100	GLN	0	-0.035	-0.024	47.633	-0.002	-0.002	0.000	0.000	0.000
102	A	101	THR	0	-0.037	-0.026	47.273	0.000	0.000	0.000	0.000	0.000
103	A	102	VAL	0	0.002	-0.012	41.155	0.000	0.000	0.000	0.000	0.000
104	A	103	GLN	0	0.051	0.032	42.815	0.000	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.866	-0.927	44.303	-0.013	-0.013	0.000	0.000	0.000
106	A	105	ARG	1	0.864	0.931	42.681	0.008	0.008	0.000	0.000	0.000
107	A	106	THR	0	-0.013	-0.012	38.627	0.000	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.017	-0.003	40.636	-0.001	-0.001	0.000	0.000	0.000
109	A	108	PRO	0	-0.006	0.003	42.204	-0.001	-0.001	0.000	0.000	0.000
110	A	109	ALA	0	0.060	0.026	38.756	0.000	0.000	0.000	0.000	0.000
111	A	110	TRP	0	0.039	0.008	33.338	-0.001	-0.001	0.000	0.000	0.000
112	A	111	GLU	-1	-0.847	-0.917	37.299	-0.033	-0.033	0.000	0.000	0.000
113	A	112	ALA	0	-0.014	0.011	38.715	-0.001	-0.001	0.000	0.000	0.000
114	A	113	VAL	0	0.020	-0.001	32.636	-0.001	-0.001	0.000	0.000	0.000
115	A	114	GLN	0	-0.028	0.003	33.631	-0.005	-0.005	0.000	0.000	0.000
116	A	115	ALA	0	0.022	0.014	34.487	-0.002	-0.002	0.000	0.000	0.000
117	A	116	TYR	0	-0.063	-0.069	34.355	0.000	0.000	0.000	0.000	0.000
118	A	117	GLY	0	0.056	0.018	30.876	0.001	0.001	0.000	0.000	0.000
119	A	118	GLU	-1	-0.819	-0.894	30.516	-0.040	-0.040	0.000	0.000	0.000
120	A	119	ARG	1	0.793	0.868	32.233	0.014	0.014	0.000	0.000	0.000
121	A	120	ALA	0	0.015	0.011	29.148	0.001	0.001	0.000	0.000	0.000
122	A	121	ALA	0	0.021	0.003	27.468	0.000	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.785	0.865	28.061	0.039	0.039	0.000	0.000	0.000
124	A	123	GLY	0	0.039	0.024	29.940	0.000	0.000	0.000	0.000	0.000
125	A	124	ALA	0	-0.024	-0.019	24.492	0.003	0.003	0.000	0.000	0.000
126	A	125	LEU	0	0.003	0.008	24.540	-0.001	-0.001	0.000	0.000	0.000
127	A	126	GLN	0	-0.021	-0.007	26.448	0.001	0.001	0.000	0.000	0.000
128	A	127	ILE	0	-0.069	-0.038	24.639	0.004	0.004	0.000	0.000	0.000
129	A	128	ALA	0	-0.001	-0.009	22.092	0.005	0.005	0.000	0.000	0.000
130	A	129	GLY	0	-0.007	0.011	23.343	-0.005	-0.005	0.000	0.000	0.000
131	A	130	LEU	0	-0.063	-0.036	21.336	-0.007	-0.007	0.000	0.000	0.000
132	A	131	ASP	-1	-0.831	-0.923	25.921	-0.056	-0.056	0.000	0.000	0.000
133	A	132	VAL	0	-0.051	-0.037	26.938	-0.008	-0.008	0.000	0.000	0.000
134	A	133	ALA	0	-0.040	-0.021	27.938	-0.007	-0.007	0.000	0.000	0.000
135	A	134	ASP	-1	-0.847	-0.929	23.499	-0.099	-0.099	0.000	0.000	0.000
136	A	135	VAL	0	-0.061	-0.028	22.709	-0.015	-0.015	0.000	0.000	0.000
137	A	136	ASP	-1	-0.736	-0.837	19.428	-0.190	-0.190	0.000	0.000	0.000
138	A	137	CYS	0	-0.091	-0.048	18.346	-0.020	-0.020	0.000	0.000	0.000
139	A	138	LEU	0	0.003	0.018	20.720	0.010	0.010	0.000	0.000	0.000
140	A	139	ILE	0	-0.016	0.001	16.916	0.003	0.003	0.000	0.000	0.000
141	A	140	THR	0	-0.022	-0.018	21.595	0.016	0.016	0.000	0.000	0.000
142	A	141	SER	0	-0.007	-0.008	23.761	-0.003	-0.003	0.000	0.000	0.000
143	A	142	ASN	0	-0.044	-0.034	25.676	0.004	0.004	0.000	0.000	0.000
144	A	143	SER	0	-0.051	-0.064	28.313	-0.004	-0.004	0.000	0.000	0.000
145	A	144	THR	0	-0.073	-0.052	30.410	0.001	0.001	0.000	0.000	0.000
146	A	145	THR	0	0.012	0.004	33.933	0.003	0.003	0.000	0.000	0.000
147	A	146	PRO	0	-0.033	-0.019	34.810	-0.003	-0.003	0.000	0.000	0.000
148	A	147	ALA	0	0.029	0.026	34.404	0.002	0.002	0.000	0.000	0.000
149	A	148	LEU	0	-0.014	-0.007	32.481	-0.004	-0.004	0.000	0.000	0.000
150	A	149	PRO	0	-0.017	-0.026	33.338	0.002	0.002	0.000	0.000	0.000
151	A	150	GLY	0	0.061	0.052	30.779	0.004	0.004	0.000	0.000	0.000
152	A	151	LEU	0	0.016	-0.005	28.705	0.000	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.794	-0.915	26.772	-0.082	-0.082	0.000	0.000	0.000
154	A	153	VAL	0	0.035	0.013	28.445	-0.001	-0.001	0.000	0.000	0.000
155	A	154	ALA	0	-0.007	0.010	31.488	0.002	0.002	0.000	0.000	0.000
156	A	155	LEU	0	0.008	-0.001	28.456	0.003	0.003	0.000	0.000	0.000
157	A	156	ALA	0	0.016	0.007	29.386	0.001	0.001	0.000	0.000	0.000
158	A	157	ASN	0	-0.072	-0.040	30.884	0.002	0.002	0.000	0.000	0.000
159	A	158	ARG	1	0.793	0.883	34.326	0.039	0.039	0.000	0.000	0.000
160	A	159	LEU	0	-0.044	0.009	29.023	0.004	0.004	0.000	0.000	0.000
161	A	160	PRO	0	-0.011	0.012	33.059	0.004	0.004	0.000	0.000	0.000
162	A	161	LEU	0	0.013	-0.011	26.321	-0.002	-0.002	0.000	0.000	0.000
163	A	162	ARG	1	0.788	0.875	22.878	0.149	0.149	0.000	0.000	0.000
164	A	163	GLY	0	-0.027	-0.006	28.698	-0.002	-0.002	0.000	0.000	0.000
165	A	164	ASP	-1	-0.880	-0.925	25.198	-0.132	-0.132	0.000	0.000	0.000
166	A	165	THR	0	-0.025	-0.018	24.049	-0.013	-0.013	0.000	0.000	0.000
167	A	166	MET	0	-0.002	-0.013	17.756	-0.001	-0.001	0.000	0.000	0.000
168	A	167	LEU	0	-0.023	-0.010	22.066	-0.004	-0.004	0.000	0.000	0.000
169	A	168	LEU	0	-0.023	-0.015	18.493	-0.007	-0.007	0.000	0.000	0.000
170	A	169	PRO	0	-0.008	0.010	22.681	0.004	0.004	0.000	0.000	0.000
171	A	170	ALA	0	-0.020	0.001	22.595	-0.004	-0.004	0.000	0.000	0.000
172	A	171	THR	0	0.021	-0.004	24.757	0.005	0.005	0.000	0.000	0.000
173	A	172	GLN	0	-0.022	-0.022	25.708	0.003	0.003	0.000	0.000	0.000
174	A	173	TRP	0	0.008	0.009	19.088	0.008	0.008	0.000	0.000	0.000
175	A	174	ALA	0	0.058	0.022	23.731	0.009	0.009	0.000	0.000	0.000
176	A	175	CYS	0	-0.031	-0.013	25.035	-0.003	-0.003	0.000	0.000	0.000
177	A	176	VAL	0	0.024	0.029	19.142	0.005	0.005	0.000	0.000	0.000
178	A	177	ALA	0	0.021	0.019	20.002	-0.005	-0.005	0.000	0.000	0.000
179	A	178	GLY	0	0.034	0.027	20.133	-0.013	-0.013	0.000	0.000	0.000
180	A	179	THR	0	-0.005	-0.016	16.189	0.000	0.000	0.000	0.000	0.000
181	A	180	ARG	1	0.850	0.899	15.575	0.015	0.015	0.000	0.000	0.000
182	A	181	SER	0	-0.011	-0.023	15.823	-0.032	-0.032	0.000	0.000	0.000
183	A	182	LEU	0	0.018	0.012	14.860	-0.034	-0.034	0.000	0.000	0.000
184	A	183	ALA	0	0.002	0.002	11.589	-0.033	-0.033	0.000	0.000	0.000
185	A	184	LEU	0	0.021	0.017	11.251	-0.088	-0.088	0.000	0.000	0.000
186	A	185	ALA	0	0.011	-0.009	13.108	-0.061	-0.061	0.000	0.000	0.000
187	A	186	ALA	0	0.008	0.002	8.907	-0.034	-0.034	0.000	0.000	0.000
188	A	187	ASP	-1	-0.900	-0.948	8.075	-0.923	-0.923	0.000	0.000	0.000
189	A	188	LEU	0	-0.075	-0.047	9.691	-0.067	-0.067	0.000	0.000	0.000
190	A	189	VAL	0	-0.002	0.006	10.009	0.031	0.031	0.000	0.000	0.000
191	A	190	ALA	0	-0.008	0.000	5.935	-0.055	-0.055	0.000	0.000	0.000
192	A	191	ALA	0	-0.076	-0.038	7.863	-0.038	-0.038	0.000	0.000	0.000
193	A	192	ASP	-1	-0.881	-0.945	10.140	-0.278	-0.278	0.000	0.000	0.000
194	A	193	PRO	0	0.004	-0.009	9.261	0.063	0.063	0.000	0.000	0.000
195	A	194	ASP	-1	-0.843	-0.895	11.753	-0.232	-0.232	0.000	0.000	0.000
196	A	195	ARG	1	0.794	0.917	14.501	0.425	0.425	0.000	0.000	0.000
197	A	196	VAL	0	-0.007	0.000	16.024	-0.003	-0.003	0.000	0.000	0.000
198	A	197	VAL	0	-0.008	-0.010	15.345	0.005	0.005	0.000	0.000	0.000
199	A	198	LEU	0	0.013	0.016	18.406	0.019	0.019	0.000	0.000	0.000
200	A	199	VAL	0	-0.019	-0.014	18.310	-0.010	-0.010	0.000	0.000	0.000
201	A	200	VAL	0	0.003	-0.001	21.625	0.015	0.015	0.000	0.000	0.000
202	A	201	ILE	0	-0.046	-0.019	22.182	-0.005	-0.005	0.000	0.000	0.000
203	A	202	SER	0	-0.030	-0.034	26.414	0.008	0.008	0.000	0.000	0.000
204	A	203	GLU	-1	-0.751	-0.854	28.470	-0.030	-0.030	0.000	0.000	0.000
205	A	204	ALA	0	0.084	0.047	31.935	0.004	0.004	0.000	0.000	0.000
206	A	205	LEU	0	0.006	0.022	31.537	-0.001	-0.001	0.000	0.000	0.000
207	A	206	SER	0	-0.022	-0.016	35.589	0.000	0.000	0.000	0.000	0.000
208	A	207	THR	0	-0.035	-0.037	37.850	0.000	0.000	0.000	0.000	0.000
209	A	208	THR	0	-0.132	-0.079	35.681	0.001	0.001	0.000	0.000	0.000
210	A	209	TYR	0	-0.052	-0.023	39.052	0.002	0.002	0.000	0.000	0.000
211	A	210	GLN	0	0.031	-0.004	42.039	-0.001	-0.001	0.000	0.000	0.000
212	A	211	PRO	0	0.036	0.032	44.883	0.002	0.002	0.000	0.000	0.000
213	A	212	ALA	0	-0.043	-0.009	48.154	0.001	0.001	0.000	0.000	0.000
214	A	213	ASP	-1	-0.805	-0.899	44.199	-0.002	-0.002	0.000	0.000	0.000
215	A	214	ASP	-1	-0.871	-0.919	47.161	0.003	0.003	0.000	0.000	0.000
216	A	215	THR	0	-0.056	-0.039	44.406	0.000	0.000	0.000	0.000	0.000
217	A	216	LEU	0	0.003	-0.010	45.238	0.000	0.000	0.000	0.000	0.000
218	A	217	GLU	-1	-0.734	-0.856	40.141	0.016	0.016	0.000	0.000	0.000
219	A	218	SER	0	0.019	0.016	41.252	0.000	0.000	0.000	0.000	0.000
220	A	219	LEU	0	-0.009	0.001	43.299	-0.001	-0.001	0.000	0.000	0.000
221	A	220	ILE	0	0.000	0.009	38.231	0.000	0.000	0.000	0.000	0.000
222	A	221	VAL	0	-0.020	-0.016	37.624	0.001	0.001	0.000	0.000	0.000
223	A	222	ARG	1	0.810	0.888	39.311	-0.004	-0.004	0.000	0.000	0.000
224	A	223	LEU	0	0.010	0.010	41.355	0.000	0.000	0.000	0.000	0.000
225	A	224	LEU	0	-0.032	0.004	34.075	0.001	0.001	0.000	0.000	0.000
226	A	225	PHE	0	-0.026	-0.015	32.144	0.002	0.002	0.000	0.000	0.000
227	A	226	ALA	0	0.046	0.027	34.515	-0.001	-0.001	0.000	0.000	0.000
228	A	227	ASP	-1	-0.749	-0.820	34.009	-0.007	-0.007	0.000	0.000	0.000
229	A	228	THR	0	-0.062	-0.054	30.598	0.004	0.004	0.000	0.000	0.000
230	A	229	ALA	0	0.000	0.021	30.332	-0.003	-0.003	0.000	0.000	0.000
231	A	230	VAL	0	-0.037	-0.013	25.482	0.005	0.005	0.000	0.000	0.000
232	A	231	ALA	0	0.000	-0.002	24.724	-0.008	-0.008	0.000	0.000	0.000
233	A	232	ALA	0	0.010	0.008	20.741	0.013	0.013	0.000	0.000	0.000
234	A	233	VAL	0	0.035	0.015	19.099	-0.013	-0.013	0.000	0.000	0.000
235	A	234	VAL	0	-0.005	-0.005	13.522	0.022	0.022	0.000	0.000	0.000
236	A	235	THR	0	0.034	0.011	14.527	-0.010	-0.010	0.000	0.000	0.000
237	A	236	GLY	0	0.035	0.025	10.531	-0.002	-0.002	0.000	0.000	0.000
238	A	237	ARG	1	0.771	0.851	10.279	0.291	0.291	0.000	0.000	0.000
239	A	238	PRO	0	-0.008	0.014	12.398	0.012	0.012	0.000	0.000	0.000
240	A	239	ARG	1	0.811	0.877	14.987	0.046	0.046	0.000	0.000	0.000
241	A	240	PRO	0	-0.039	-0.023	18.790	0.018	0.018	0.000	0.000	0.000
242	A	241	GLU	-1	-0.747	-0.842	21.788	-0.022	-0.022	0.000	0.000	0.000
243	A	242	SER	0	-0.053	-0.024	16.454	-0.007	-0.007	0.000	0.000	0.000
244	A	243	VAL	0	-0.018	-0.012	18.568	0.013	0.013	0.000	0.000	0.000
245	A	244	LEU	0	-0.032	-0.005	15.370	0.023	0.023	0.000	0.000	0.000
246	A	245	ARG	1	0.779	0.854	8.460	-0.657	-0.657	0.000	0.000	0.000
247	A	246	LEU	0	-0.023	-0.013	10.294	0.057	0.057	0.000	0.000	0.000
248	A	247	ASP	-1	-0.758	-0.876	7.133	0.982	0.982	0.000	0.000	0.000
249	A	248	ALA	0	-0.037	-0.033	5.648	0.599	0.599	0.000	0.000	0.000
250	A	249	ALA	0	0.007	-0.001	7.188	-0.177	-0.177	0.000	0.000	0.000
251	A	250	TRP	0	-0.007	0.008	9.072	0.033	0.033	0.000	0.000	0.000
252	A	251	HIS	0	0.052	0.028	11.267	-0.006	-0.006	0.000	0.000	0.000
253	A	252	HIS	0	0.027	0.020	14.783	0.011	0.011	0.000	0.000	0.000
254	A	253	THR	0	0.027	0.003	18.072	-0.010	-0.010	0.000	0.000	0.000
255	A	254	LEU	0	0.012	0.039	21.436	0.003	0.003	0.000	0.000	0.000
256	A	255	PRO	0	0.018	0.016	23.995	-0.007	-0.007	0.000	0.000	0.000
257	A	256	GLY	0	-0.005	-0.011	26.555	0.003	0.003	0.000	0.000	0.000
258	A	257	THR	0	-0.035	-0.032	27.511	0.001	0.001	0.000	0.000	0.000
259	A	258	ARG	1	0.868	0.907	28.624	0.009	0.009	0.000	0.000	0.000
260	A	259	ASP	-1	-0.802	-0.894	29.572	-0.005	-0.005	0.000	0.000	0.000
261	A	260	LEU	0	-0.026	-0.006	30.740	0.000	0.000	0.000	0.000	0.000
262	A	261	HIS	0	0.032	0.020	29.239	-0.001	-0.001	0.000	0.000	0.000
263	A	262	ARG	1	0.808	0.903	30.971	0.000	0.000	0.000	0.000	0.000
264	A	263	LEU	0	0.040	0.017	32.340	0.002	0.002	0.000	0.000	0.000
265	A	264	GLU	-1	-0.823	-0.880	34.460	-0.008	-0.008	0.000	0.000	0.000
266	A	265	THR	0	0.019	0.001	36.456	0.001	0.001	0.000	0.000	0.000
267	A	266	ARG	1	0.835	0.912	38.965	0.005	0.005	0.000	0.000	0.000
268	A	267	ALA	0	0.036	0.008	42.751	-0.001	-0.001	0.000	0.000	0.000
269	A	268	ASP	-1	-0.795	-0.878	45.236	-0.009	-0.009	0.000	0.000	0.000
270	A	269	GLY	0	0.045	0.029	42.248	0.000	0.000	0.000	0.000	0.000
271	A	270	THR	0	-0.032	-0.009	36.452	0.000	0.000	0.000	0.000	0.000
272	A	271	HIS	1	0.805	0.882	38.782	0.008	0.008	0.000	0.000	0.000
273	A	272	PHE	0	0.031	0.011	31.241	-0.001	-0.001	0.000	0.000	0.000
274	A	273	VAL	0	-0.028	-0.011	35.887	0.002	0.002	0.000	0.000	0.000
275	A	274	MET	0	0.012	0.011	33.170	0.000	0.000	0.000	0.000	0.000
276	A	275	ASP	-1	-0.769	-0.849	35.173	0.016	0.016	0.000	0.000	0.000
277	A	276	ARG	1	0.826	0.872	35.585	-0.014	-0.014	0.000	0.000	0.000
278	A	277	ARG	1	0.828	0.879	34.717	-0.014	-0.014	0.000	0.000	0.000
279	A	278	GLY	0	0.031	0.022	31.744	0.003	0.003	0.000	0.000	0.000
280	A	279	PRO	0	-0.014	-0.021	30.405	0.003	0.003	0.000	0.000	0.000
281	A	280	ARG	1	0.823	0.889	29.465	-0.048	-0.048	0.000	0.000	0.000
282	A	281	ALA	0	-0.002	0.009	28.824	0.005	0.005	0.000	0.000	0.000
283	A	282	VAL	0	0.033	0.014	25.845	0.004	0.004	0.000	0.000	0.000
284	A	283	GLN	0	-0.005	0.014	25.205	0.003	0.003	0.000	0.000	0.000
285	A	284	GLU	-1	-0.799	-0.874	25.071	0.073	0.073	0.000	0.000	0.000
286	A	285	THR	0	-0.076	-0.035	21.211	0.008	0.008	0.000	0.000	0.000
287	A	286	VAL	0	0.009	0.011	20.592	0.012	0.012	0.000	0.000	0.000
288	A	287	THR	0	0.021	0.006	21.407	0.015	0.015	0.000	0.000	0.000
289	A	288	ALA	0	-0.007	-0.006	19.239	0.012	0.012	0.000	0.000	0.000
290	A	289	MET	0	-0.015	0.010	16.355	0.018	0.018	0.000	0.000	0.000
291	A	290	TRP	0	0.012	-0.008	16.972	0.034	0.034	0.000	0.000	0.000
292	A	291	GLU	-1	-0.797	-0.874	18.403	0.203	0.203	0.000	0.000	0.000
293	A	292	TRP	0	-0.050	-0.024	9.005	0.012	0.012	0.000	0.000	0.000
294	A	293	LEU	0	-0.002	-0.019	13.355	0.052	0.052	0.000	0.000	0.000
295	A	294	ARG	1	0.718	0.819	15.092	-0.178	-0.178	0.000	0.000	0.000
296	A	295	VAL	0	0.001	-0.007	13.363	0.015	0.015	0.000	0.000	0.000
297	A	296	ARG	1	0.772	0.874	6.261	-1.203	-1.203	0.000	0.000	0.000
298	A	297	TYR	0	-0.005	-0.012	11.812	0.058	0.058	0.000	0.000	0.000
299	A	298	GLU	-1	-0.834	-0.871	14.620	0.187	0.187	0.000	0.000	0.000
300	A	299	ASP	-1	-0.961	-0.979	14.539	0.304	0.304	0.000	0.000	0.000
301	A	300	ASP	-1	-0.912	-0.946	13.274	0.540	0.540	0.000	0.000	0.000
302	A	301	PRO	0	-0.051	-0.025	16.493	-0.043	-0.043	0.000	0.000	0.000
303	A	302	SER	0	0.013	-0.013	19.061	0.015	0.015	0.000	0.000	0.000
304	A	303	SER	0	-0.041	-0.017	19.268	-0.021	-0.021	0.000	0.000	0.000
305	A	304	TRP	0	-0.087	-0.038	12.355	0.020	0.020	0.000	0.000	0.000
306	A	305	HIS	0	-0.003	-0.009	17.974	-0.034	-0.034	0.000	0.000	0.000
307	A	306	PRO	0	-0.007	-0.006	17.710	0.014	0.014	0.000	0.000	0.000
308	A	307	ASP	-1	-0.821	-0.890	19.259	0.204	0.204	0.000	0.000	0.000
309	A	308	VAL	0	-0.052	-0.038	20.209	-0.026	-0.026	0.000	0.000	0.000
310	A	309	LEU	0	-0.006	0.001	19.764	0.019	0.019	0.000	0.000	0.000
311	A	310	LEU	0	0.002	0.002	19.441	-0.019	-0.019	0.000	0.000	0.000
312	A	311	ALA	0	0.006	0.005	20.913	-0.004	-0.004	0.000	0.000	0.000
313	A	312	HIS	0	0.000	0.024	22.690	-0.003	-0.003	0.000	0.000	0.000
314	A	313	PRO	0	0.023	0.007	24.473	-0.005	-0.005	0.000	0.000	0.000
315	A	314	GLY	0	0.001	-0.004	25.989	-0.005	-0.005	0.000	0.000	0.000
316	A	315	GLY	0	0.010	-0.004	29.027	-0.006	-0.006	0.000	0.000	0.000
317	A	316	THR	0	0.071	0.030	30.980	0.004	0.004	0.000	0.000	0.000
318	A	317	ARG	1	0.944	0.983	32.547	-0.032	-0.032	0.000	0.000	0.000
319	A	318	VAL	0	-0.019	-0.016	27.662	0.001	0.001	0.000	0.000	0.000
320	A	319	LEU	0	0.044	0.030	27.112	0.006	0.006	0.000	0.000	0.000
321	A	320	GLU	-1	-0.805	-0.871	29.477	0.057	0.057	0.000	0.000	0.000
322	A	321	TYR	0	-0.018	-0.008	26.699	0.001	0.001	0.000	0.000	0.000
323	A	322	MET	0	-0.025	-0.004	22.463	0.001	0.001	0.000	0.000	0.000
324	A	323	GLU	-1	-0.788	-0.891	26.833	0.079	0.079	0.000	0.000	0.000
325	A	324	GLN	0	-0.077	-0.043	28.971	0.002	0.002	0.000	0.000	0.000
326	A	325	THR	0	-0.069	-0.041	26.087	-0.003	-0.003	0.000	0.000	0.000
327	A	326	MET	0	-0.051	-0.007	24.591	0.011	0.011	0.000	0.000	0.000
328	A	327	PRO	0	-0.017	-0.009	21.873	-0.008	-0.008	0.000	0.000	0.000
329	A	328	ASP	-1	-0.956	-0.969	24.676	0.156	0.156	0.000	0.000	0.000
330	A	329	GLU	-1	-0.961	-0.973	27.181	0.090	0.090	0.000	0.000	0.000
331	A	330	TRP	0	0.027	0.005	19.843	0.014	0.014	0.000	0.000	0.000
332	A	331	PRO	0	0.011	0.001	25.242	-0.013	-0.013	0.000	0.000	0.000
333	A	332	SER	0	0.033	0.010	27.766	0.002	0.002	0.000	0.000	0.000
334	A	333	GLY	0	-0.020	-0.011	29.804	-0.004	-0.004	0.000	0.000	0.000
335	A	334	LEU	0	0.005	0.012	22.723	-0.005	-0.005	0.000	0.000	0.000
336	A	335	LEU	0	0.026	0.010	25.231	0.001	0.001	0.000	0.000	0.000
337	A	336	SER	0	-0.026	-0.010	27.120	-0.011	-0.011	0.000	0.000	0.000
338	A	337	TYR	0	0.087	0.035	25.433	-0.004	-0.004	0.000	0.000	0.000
339	A	338	SER	0	-0.001	-0.024	25.367	-0.005	-0.005	0.000	0.000	0.000
340	A	339	ARG	1	0.721	0.806	28.020	-0.065	-0.065	0.000	0.000	0.000
341	A	340	ASP	-1	-0.834	-0.903	31.531	0.034	0.034	0.000	0.000	0.000
342	A	341	SER	0	-0.042	-0.027	29.286	-0.006	-0.006	0.000	0.000	0.000
343	A	342	TYR	0	-0.012	-0.048	27.715	-0.004	-0.004	0.000	0.000	0.000
344	A	343	THR	0	-0.028	-0.009	33.073	-0.004	-0.004	0.000	0.000	0.000
345	A	344	SER	0	-0.030	-0.012	34.710	-0.003	-0.003	0.000	0.000	0.000
346	A	345	GLY	0	0.037	0.017	35.538	-0.004	-0.004	0.000	0.000	0.000
347	A	346	ASN	0	-0.043	-0.032	30.113	-0.001	-0.001	0.000	0.000	0.000
348	A	347	ARG	1	0.906	0.950	29.489	-0.020	-0.020	0.000	0.000	0.000
349	A	348	GLY	0	0.049	0.003	29.057	-0.005	-0.005	0.000	0.000	0.000
350	A	349	GLY	0	0.001	-0.006	25.110	0.005	0.005	0.000	0.000	0.000
351	A	350	ALA	0	0.017	0.001	24.584	0.000	0.000	0.000	0.000	0.000
352	A	351	ALA	0	-0.022	-0.002	26.334	0.003	0.003	0.000	0.000	0.000
353	A	352	VAL	0	0.062	0.026	19.865	0.004	0.004	0.000	0.000	0.000
354	A	353	PHE	0	0.001	0.002	19.979	0.009	0.009	0.000	0.000	0.000
355	A	354	ASP	-1	-0.742	-0.839	23.941	0.029	0.029	0.000	0.000	0.000
356	A	355	ILE	0	-0.007	0.004	24.033	0.004	0.004	0.000	0.000	0.000
357	A	356	LEU	0	0.003	0.002	19.886	0.007	0.007	0.000	0.000	0.000
358	A	357	ARG	1	0.740	0.833	23.417	-0.014	-0.014	0.000	0.000	0.000
359	A	358	ARG	1	0.777	0.865	26.596	-0.030	-0.030	0.000	0.000	0.000
360	A	359	ALA	0	-0.002	0.000	24.044	0.002	0.002	0.000	0.000	0.000
361	A	360	HIS	0	-0.001	-0.008	24.467	0.010	0.010	0.000	0.000	0.000
362	A	361	ASP	-1	-0.811	-0.877	25.998	0.028	0.028	0.000	0.000	0.000
363	A	362	ALA	0	-0.067	-0.019	28.960	-0.002	-0.002	0.000	0.000	0.000
364	A	363	GLY	0	-0.034	0.003	28.093	0.001	0.001	0.000	0.000	0.000
365	A	364	GLN	0	-0.040	-0.035	23.236	0.018	0.018	0.000	0.000	0.000
366	A	365	LYS	1	0.930	0.965	23.701	-0.124	-0.124	0.000	0.000	0.000
367	A	366	THR	0	0.008	0.000	19.174	0.011	0.011	0.000	0.000	0.000
368	A	367	GLY	0	-0.009	-0.004	17.328	-0.006	-0.006	0.000	0.000	0.000
369	A	368	SER	0	-0.072	-0.048	17.771	0.029	0.029	0.000	0.000	0.000
370	A	369	ARG	1	0.804	0.882	11.512	-0.578	-0.578	0.000	0.000	0.000
371	A	370	ALA	0	0.005	0.007	15.971	-0.043	-0.043	0.000	0.000	0.000
372	A	371	VAL	0	0.021	0.004	15.013	0.048	0.048	0.000	0.000	0.000
373	A	372	LEU	0	-0.028	-0.007	15.200	-0.040	-0.040	0.000	0.000	0.000
374	A	373	TYR	0	-0.005	-0.037	16.459	0.010	0.010	0.000	0.000	0.000
375	A	374	ALA	0	0.009	0.016	18.889	-0.010	-0.010	0.000	0.000	0.000
376	A	375	ALA	0	0.010	0.008	20.482	0.000	0.000	0.000	0.000	0.000
377	A	376	ALA	0	-0.013	-0.007	23.211	-0.004	-0.004	0.000	0.000	0.000
378	A	377	PRO	0	0.007	-0.021	25.405	0.003	0.003	0.000	0.000	0.000
379	A	378	GLY	0	-0.021	0.005	25.842	-0.004	-0.004	0.000	0.000	0.000
380	A	379	LEU	0	-0.059	-0.019	25.302	0.001	0.001	0.000	0.000	0.000
381	A	380	THR	0	-0.001	0.004	20.345	0.000	0.000	0.000	0.000	0.000
382	A	381	ALA	0	0.014	-0.005	19.853	0.000	0.000	0.000	0.000	0.000
383	A	382	THR	0	-0.005	-0.013	14.294	-0.013	-0.013	0.000	0.000	0.000
384	A	383	ALA	0	-0.022	0.002	14.646	-0.006	-0.006	0.000	0.000	0.000
385	A	384	LEU	0	-0.006	-0.009	11.565	-0.017	-0.017	0.000	0.000	0.000
386	A	385	GLU	-1	-0.775	-0.857	10.753	0.718	0.718	0.000	0.000	0.000
387	A	386	GLY	0	0.040	0.017	10.433	0.086	0.086	0.000	0.000	0.000
388	A	387	GLU	-1	-0.830	-0.858	12.320	0.504	0.504	0.000	0.000	0.000
389	A	388	TRP	0	0.056	0.022	14.623	-0.041	-0.041	0.000	0.000	0.000
390	A	389	LEU	0	-0.036	0.000	14.216	0.007	0.007	0.000	0.000	0.000

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